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

User:   hhkri@x057.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    23085
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.63 MiB
  Calculator: 1165.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

Number of atoms: 74
Number of atomic orbitals: 482
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  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     1.154671    1.461030   14.197568    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441297    3.680632   14.194024    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729383    1.462877   14.204029    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013169    3.681760   14.202058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286056    4.404598   16.336396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004588    2.181855   16.331936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715208    4.410413   16.294001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431475    2.178537   16.314577    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727943    5.914339   14.202717    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013827    8.133921   14.203016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293959    5.903982   14.206836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577414    8.138213   14.195282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576990    6.633191   16.296741    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287254    8.851240   16.330646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006327    6.633751   16.328059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294710    1.453743   14.204923    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577550    3.685366   14.195910    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148903    4.409366   16.286591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577096    2.181917   16.309945    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157481    5.912318   14.193654    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440887    8.133157   14.193915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718171    8.860744   16.294047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431886    6.632044   16.316559    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146188    8.858915   16.289669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.360723    1.728018   19.681191    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196756    2.675795   18.346014    ( 0.0000,  0.0000,  0.0000)
  50 H      6.247709    2.387735   20.050969    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028957    4.574781   19.649429    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180395    4.490764   18.542998    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796608    3.980885   19.684763    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382811    4.869833   18.522121    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713093    1.459594   20.081614    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644948    3.134193   20.099790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350727    6.157150   19.659237    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355473    7.056370   18.540421    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156448    6.818482   20.067648    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032789    9.005660   19.646997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187064    8.928364   18.541339    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805204    8.435679   19.687286    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375071    9.329759   18.526802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.697183    5.901288   20.060661    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637458    7.597246   20.072827    ( 0.0000,  0.0000,  0.0000)
  66 O      7.499972    2.566464   19.562362    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045252    4.508497   19.557217    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350537    0.371863   19.545785    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154918    2.306575   20.469202    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477861    6.997356   19.555936    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049206    8.933699   19.555060    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344793    4.827536   19.542018    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142352    6.757334   20.447285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:27  +0.57   +inf  -316.207075    3             
iter:   2  21:00:32  -1.43  -1.13  -305.718024    4             
iter:   3  21:01:38  -0.92  -1.17  -339.656048    37            
iter:   4  21:02:43  -0.32  -1.10  -327.216664    35            
iter:   5  21:03:48  -1.65  -1.40  -290.558918    32            
iter:   6  21:04:54  -1.70  -1.55  -276.266197    4             
iter:   7  21:05:59  -0.97  -1.69  -331.317423    39            
iter:   8  21:07:05  -0.76  -1.27  -281.963440    38            
iter:   9  21:08:10  -1.86  -1.64  -285.228226    34            
iter:  10  21:09:16  -1.60  -1.61  -272.131742    4             
iter:  11  21:10:21  -2.35  -1.85  -270.530231    4             
iter:  12  21:11:27  -2.25  -2.00  -269.904477    4             
iter:  13  21:12:32  -2.62  -2.16  -270.365835    4             
iter:  14  21:13:37  -2.47  -2.12  -269.797893    4             
iter:  15  21:14:43  -3.50  -2.40  -269.519558    4             
iter:  16  21:15:48  -3.90  -2.65  -269.461447    3             
iter:  17  21:16:54  -4.08  -2.79  -269.449176    3             
iter:  18  21:17:59  -5.19  -2.89  -269.449101    3             
iter:  19  21:19:05  -4.72  -2.94  -269.446296    3             
iter:  20  21:20:10  -5.02  -3.17  -269.444461    2             
iter:  21  21:21:15  -4.75  -3.26  -269.445159    3             
iter:  22  21:22:21  -5.31  -3.36  -269.444532    3             
iter:  23  21:23:26  -5.22  -3.47  -269.444795    3             
iter:  24  21:24:32  -5.52  -3.59  -269.444289    3             
iter:  25  21:25:37  -6.43  -3.92  -269.444097    3             
iter:  26  21:26:43  -6.85  -3.99  -269.444035    2             
iter:  27  21:27:48  -6.44  -4.04  -269.444022    3             
iter:  28  21:28:54  -7.20  -4.33  -269.444016    2             
iter:  29  21:29:59  -7.00  -4.40  -269.444049    3             
iter:  30  21:31:04  -7.79  -4.73  -269.444059    2             

Converged after 30 iterations.

Dipole moment: (46.702045, -8.378537, 0.739173) |e|*Ang

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

Kinetic:       -625.384493
Potential:     +468.471159
External:        +0.000000
XC:            -123.219476
Entropy (-ST):   -0.523888
Local:          +10.950696
--------------------------
Free energy:   -269.706003
Extrapolated:  -269.444059

Fermi level: -1.71900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.99776    0.23550
  0   296     -1.97952    0.23280
  0   297     -1.82203    0.18424
  0   298     -1.44225    0.01478

  1   295     -2.04062    0.24036
  1   296     -2.01720    0.23794
  1   297     -1.94293    0.22593
  1   298     -1.80932    0.17790


No gap

Forces in eV/Ang:
  0 Cu    0.00107   -0.00270    0.03590
  1 Cu    0.00226    0.00005    0.04741
  2 Cu    0.00306    0.00037    0.04461
  3 Cu    0.00058    0.00021    0.04464
  4 Cu    0.00135   -0.01628   -0.02088
  5 Cu    0.00232   -0.00912    0.00048
  6 Cu   -0.01295   -0.02440   -0.01322
  7 Cu   -0.00698   -0.01749   -0.00297
  8 Cu   -0.00181    0.00490    0.00190
  9 Cu   -0.01004    0.00033    0.00335
 10 Cu    0.00440    0.00164    0.00139
 11 Cu    0.01090    0.00035    0.01419
 12 Cu    0.02923   -0.06734    0.06670
 13 Cu    0.04708    0.01495    0.03093
 14 Cu    0.00745    0.00248   -0.01295
 15 Cu    0.02664    0.00091   -0.02046
 16 Cu   -0.00127   -0.00001    0.04914
 17 Cu    0.00148    0.00089    0.03656
 18 Cu    0.00161    0.00440    0.03500
 19 Cu   -0.00422    0.00105    0.04521
 20 Cu   -0.01317   -0.02774   -0.00546
 21 Cu   -0.00590   -0.01452   -0.00145
 22 Cu   -0.01478   -0.00715   -0.02276
 23 Cu    0.00129    0.00562   -0.00185
 24 Cu   -0.00011    0.00439    0.00311
 25 Cu    0.00208   -0.00410    0.00208
 26 Cu    0.00055    0.00798    0.00249
 27 Cu    0.00190    0.01329   -0.01330
 28 Cu    0.00009    0.00768   -0.00765
 29 Cu    0.00060    0.00415   -0.00757
 30 Cu   -0.00199    0.00135    0.04894
 31 Cu   -0.00098    0.00053    0.03865
 32 Cu   -0.01052   -0.00845   -0.02361
 33 Cu   -0.00732   -0.01465   -0.03698
 34 Cu    0.00211    0.00606    0.00478
 35 Cu    0.00165    0.00047   -0.00682
 36 Cu   -0.01233   -0.00124    0.00223
 37 Cu   -0.10177    0.09993    0.28987
 38 Cu    0.00182    0.00250    0.04408
 39 Cu    0.00434    0.00128    0.04893
 40 Cu   -0.01001   -0.01092   -0.03037
 41 Cu    0.00474   -0.01519   -0.01618
 42 Cu    0.00570   -0.01267   -0.01170
 43 Cu   -0.00076   -0.00362    0.00196
 44 Cu    0.00341    0.00329   -0.00176
 45 Cu   -0.00410   -0.00044   -0.00943
 46 Cu    0.00262    0.00331   -0.00699
 47 Cu    0.01062   -0.01125   -0.01930
 48 H    -0.12851    0.00275   -0.38115
 49 H     0.95505   -0.50990    1.85534
 50 H    -0.03556   -0.01750    0.11839
 51 H    -0.01671    0.00921    0.00270
 52 H    -0.00105    0.00011    0.06969
 53 H    -0.01818   -0.01324   -0.04223
 54 H    -0.01115   -0.00341    0.05463
 55 H     0.07451    0.11942    0.02824
 56 H     0.09075   -0.14935    0.04294
 57 H     0.00490   -0.00679    0.00270
 58 H     0.00673   -0.00257    0.04144
 59 H    -0.02368   -0.01095    0.01116
 60 H    -0.01288    0.00485   -0.00666
 61 H    -0.01064    0.00099    0.04890
 62 H     0.01535    0.02935    0.00156
 63 H    -0.01008    0.01241    0.03457
 64 H     0.00588   -0.00202    0.00606
 65 H    -0.00573    0.00689    0.00603
 66 O    -1.50758    0.53544   -1.71673
 67 O     0.00712   -0.02224   -0.08171
 68 O     0.03898   -0.01404   -0.02573
 69 O     0.55292    0.08285   -0.38972
 70 O    -0.00095    0.05202   -0.04236
 71 O     0.00289   -0.04604   -0.05280
 72 O    -0.02852    0.04305   -0.03671
 73 O     0.02043    0.00091   -0.02822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154470    1.461349   14.197684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441219    3.680784   14.193829    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729554    1.463126   14.203990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013236    3.681962   14.201900    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286285    4.404394   16.336935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004896    2.182263   16.332202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715073    4.410871   16.293359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431747    2.178858   16.313929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727976    5.914610   14.202533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013827    8.134177   14.202828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293977    5.904001   14.206830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577437    8.138479   14.195081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577038    6.633587   16.296200    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287272    8.851369   16.330022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006308    6.634084   16.327610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294773    1.453984   14.204834    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577590    3.685505   14.195697    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148965    4.409824   16.286015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576117    2.183189   16.313381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157480    5.912501   14.193469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440924    8.133384   14.193667    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718139    8.861032   16.293525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431932    6.632538   16.316146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146282    8.859058   16.289050    ( 0.0000,  0.0000,  0.0000)
  48 H      0.360404    1.727908   19.679209    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195039    2.674127   18.351001    ( 0.0000,  0.0000,  0.0000)
  50 H      6.253264    2.388679   20.052072    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028444    4.575636   19.649765    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180324    4.492147   18.544320    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796065    3.978537   19.684479    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382461    4.868047   18.522936    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714234    1.461766   20.084102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646446    3.132543   20.102433    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351006    6.155324   19.659511    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355635    7.054620   18.541281    ( 0.0000,  0.0000,  0.0000)
  59 H      6.155646    6.817945   20.068777    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032634    9.004950   19.646918    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187365    8.928689   18.542318    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805647    8.434009   19.687610    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374149    9.328749   18.527694    ( 0.0000,  0.0000,  0.0000)
  64 H      4.696562    5.901487   20.061216    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637484    7.597883   20.073202    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486909    2.571769   19.545851    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045053    4.509962   19.556747    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351190    0.369773   19.545797    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160958    2.307830   20.467488    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478290    6.996355   19.555728    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049286    8.933016   19.554745    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344309    4.826283   19.541725    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142230    6.757616   20.447539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:18  -3.92   +inf  -269.514840    3             
iter:   2  21:36:24  -4.88  -3.37  -269.511725    3             
iter:   3  21:37:29  -5.00  -3.35  -269.511247    3             
iter:   4  21:38:35  -4.77  -3.41  -269.506255    3             
iter:   5  21:39:40  -5.37  -3.64  -269.505401    3             
iter:   6  21:40:45  -5.48  -3.85  -269.505418    3             
iter:   7  21:41:51  -6.04  -3.98  -269.505484    2             
iter:   8  21:42:56  -6.52  -4.05  -269.505322    2             
iter:   9  21:44:02  -6.18  -4.23  -269.505171    3             
iter:  10  21:45:07  -7.54  -4.47  -269.505184    2             

Converged after 10 iterations.

Dipole moment: (46.728544, -8.413322, 0.764096) |e|*Ang

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

Kinetic:       -625.380551
Potential:     +468.470945
External:        +0.000000
XC:            -123.293431
Entropy (-ST):   -0.523670
Local:          +10.959688
--------------------------
Free energy:   -269.767019
Extrapolated:  -269.505184

Fermi level: -1.69857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.97735    0.23550
  0   296     -1.95969    0.23290
  0   297     -1.80211    0.18449
  0   298     -1.42174    0.01476

  1   295     -2.02016    0.24036
  1   296     -1.99685    0.23795
  1   297     -1.92375    0.22620
  1   298     -1.78886    0.17789


No gap

Forces in eV/Ang:
  0 Cu    0.00105   -0.00239    0.03653
  1 Cu    0.00218    0.00033    0.04794
  2 Cu    0.00294    0.00050    0.04530
  3 Cu    0.00074    0.00041    0.04568
  4 Cu    0.00118   -0.01639   -0.02077
  5 Cu    0.00242   -0.00828    0.00109
  6 Cu   -0.01278   -0.02452   -0.01260
  7 Cu   -0.00744   -0.01696   -0.00220
  8 Cu   -0.00112    0.00437    0.00094
  9 Cu   -0.00846   -0.00012   -0.00021
 10 Cu    0.00191    0.00094   -0.00236
 11 Cu    0.01029    0.00027    0.01302
 12 Cu    0.02730   -0.06231    0.05633
 13 Cu    0.04915    0.01498    0.02798
 14 Cu    0.01067    0.00033   -0.01286
 15 Cu    0.01664    0.00122   -0.01252
 16 Cu   -0.00127   -0.00016    0.04970
 17 Cu    0.00134    0.00085    0.03704
 18 Cu    0.00168    0.00398    0.03584
 19 Cu   -0.00390    0.00090    0.04566
 20 Cu   -0.01285   -0.02814   -0.00549
 21 Cu   -0.00592   -0.01447   -0.00089
 22 Cu   -0.01497   -0.00685   -0.02211
 23 Cu    0.00121    0.00526   -0.00347
 24 Cu    0.00022    0.00279    0.00124
 25 Cu    0.00148   -0.00197   -0.00106
 26 Cu    0.00067    0.00661    0.00002
 27 Cu    0.00124    0.00935   -0.01311
 28 Cu    0.00282    0.01540   -0.00338
 29 Cu    0.00172    0.00244   -0.00755
 30 Cu   -0.00184    0.00140    0.04951
 31 Cu   -0.00107    0.00079    0.03914
 32 Cu   -0.01009   -0.00785   -0.02218
 33 Cu   -0.00731   -0.01503   -0.03609
 34 Cu    0.00389    0.00674    0.00754
 35 Cu    0.00069   -0.00160   -0.00334
 36 Cu   -0.01667   -0.00559    0.00422
 37 Cu   -0.08618    0.08143    0.21923
 38 Cu    0.00174    0.00236    0.04463
 39 Cu    0.00416    0.00120    0.04927
 40 Cu   -0.01032   -0.01083   -0.03066
 41 Cu    0.00475   -0.01501   -0.01622
 42 Cu    0.00597   -0.01288   -0.01194
 43 Cu   -0.00013   -0.00208   -0.00109
 44 Cu    0.00272    0.00391   -0.00324
 45 Cu   -0.00331    0.00029   -0.01212
 46 Cu    0.00244    0.00256   -0.00861
 47 Cu    0.00621   -0.00283   -0.01648
 48 H    -0.33894    0.30130   -0.47422
 49 H     0.93182   -0.50462    1.88062
 50 H    -0.04867    0.00819    0.03701
 51 H     0.00274    0.01004   -0.00496
 52 H     0.00460   -0.00033    0.01017
 53 H     0.00554    0.05005   -0.06123
 54 H    -0.00907   -0.00201    0.00184
 55 H     0.09744    0.11053    0.02469
 56 H     0.10049   -0.11012    0.02537
 57 H    -0.00907    0.01284   -0.00232
 58 H     0.00158   -0.00145    0.00101
 59 H    -0.01653   -0.00914    0.00367
 60 H     0.00825    0.00159   -0.01101
 61 H    -0.00355    0.00112    0.00182
 62 H     0.00071    0.01212    0.00297
 63 H    -0.00633    0.01218   -0.01647
 64 H     0.00505   -0.00285    0.00141
 65 H    -0.00516    0.00759    0.00090
 66 O    -1.13379    0.13448   -1.52225
 67 O    -0.01623   -0.03064    0.00217
 68 O    -0.01063    0.07825    0.04056
 69 O     0.44568    0.02934   -0.30589
 70 O     0.01846    0.03415    0.01216
 71 O    -0.01439   -0.02751    0.01591
 72 O    -0.05689   -0.01687    0.04076
 73 O     0.01304   -0.00076   -0.01574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154064    1.461985   14.197920    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441067    3.681081   14.193407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729878    1.463615   14.203874    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013374    3.682360   14.201588    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286752    4.403951   16.337991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005592    2.183095   16.332749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714838    4.411762   16.292064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432210    2.179500   16.312700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728042    5.915151   14.202143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013830    8.134675   14.202433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294009    5.904052   14.206789    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577483    8.139002   14.194655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577128    6.634344   16.295108    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287336    8.851705   16.328810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006282    6.634731   16.326709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294920    1.454475   14.204688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577661    3.685755   14.195303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149045    4.410695   16.284869    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574184    2.185642   16.319776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157483    5.912877   14.193068    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440994    8.133841   14.193148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718079    8.861610   16.292440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432023    6.633517   16.315299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146430    8.859419   16.287818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357226    1.731142   19.674133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191454    2.670793   18.360234    ( 0.0000,  0.0000,  0.0000)
  50 H      6.264783    2.390883   20.053203    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027617    4.577354   19.650356    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180238    4.494901   18.546379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795152    3.974440   19.683687    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381779    4.864490   18.524065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716838    1.466144   20.089070    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649640    3.129520   20.107568    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351414    6.151875   19.660009    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355908    7.051139   18.542607    ( 0.0000,  0.0000,  0.0000)
  59 H      6.154095    6.816885   20.070967    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032536    9.003500   19.646717    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188035    8.929339   18.543821    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806384    8.430511   19.688277    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372342    9.326736   18.528972    ( 0.0000,  0.0000,  0.0000)
  64 H      4.695316    5.901867   20.062284    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637541    7.599167   20.073903    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464336    2.577908   19.515953    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044403    4.512812   19.556648    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352005    0.366547   19.546493    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171900    2.309777   20.464824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479354    6.994221   19.555856    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049258    8.931807   19.554800    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343044    4.823186   19.541915    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141927    6.758163   20.448149    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:11  -3.44   +inf  -269.629694    3             
iter:   2  21:50:16  -4.34  -3.08  -269.616331    3             
iter:   3  21:51:22  -4.38  -3.10  -269.613746    3             
iter:   4  21:52:27  -4.16  -3.13  -269.596145    3             
iter:   5  21:53:33  -4.81  -3.36  -269.593083    3             
iter:   6  21:54:38  -4.79  -3.55  -269.592904    3             
iter:   7  21:55:44  -5.38  -3.67  -269.593026    2             
iter:   8  21:56:49  -5.74  -3.72  -269.592335    2             
iter:   9  21:57:55  -5.46  -3.89  -269.591932    3             
iter:  10  21:59:00  -6.72  -4.16  -269.591898    2             
iter:  11  22:00:06  -6.23  -4.28  -269.591850    2             
iter:  12  22:01:11  -6.31  -4.20  -269.591934    2             
iter:  13  22:02:17  -6.69  -4.49  -269.591848    2             
iter:  14  22:03:23  -6.79  -4.65  -269.591884    2             
iter:  15  22:04:28  -7.64  -4.84  -269.591897    2             

Converged after 15 iterations.

Dipole moment: (46.639566, -8.472764, 0.802685) |e|*Ang

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

Kinetic:       -625.164783
Potential:     +468.317784
External:        +0.000000
XC:            -123.439128
Entropy (-ST):   -0.523194
Local:          +10.955827
--------------------------
Free energy:   -269.853494
Extrapolated:  -269.591897

Fermi level: -1.66706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94613    0.23554
  0   296     -1.92905    0.23303
  0   297     -1.77126    0.18481
  0   298     -1.39025    0.01477

  1   295     -1.98876    0.24037
  1   296     -1.96538    0.23795
  1   297     -1.89372    0.22652
  1   298     -1.75752    0.17797


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00145    0.03570
  1 Cu    0.00192    0.00081    0.04648
  2 Cu    0.00250    0.00083    0.04398
  3 Cu    0.00104    0.00084    0.04502
  4 Cu    0.00139   -0.01639   -0.02184
  5 Cu    0.00227   -0.00679    0.00016
  6 Cu   -0.01218   -0.02443   -0.01303
  7 Cu   -0.00727   -0.01571   -0.00251
  8 Cu   -0.00091    0.00525    0.00341
  9 Cu   -0.00550    0.00039   -0.00128
 10 Cu   -0.00121    0.00159   -0.00253
 11 Cu    0.00830    0.00031    0.01424
 12 Cu    0.01904   -0.04402    0.04763
 13 Cu    0.03827    0.01127    0.02591
 14 Cu    0.01134    0.00104   -0.00669
 15 Cu    0.01104    0.00019   -0.00701
 16 Cu   -0.00109   -0.00041    0.04846
 17 Cu    0.00079    0.00063    0.03638
 18 Cu    0.00179    0.00285    0.03524
 19 Cu   -0.00278    0.00055    0.04424
 20 Cu   -0.01261   -0.02811   -0.00725
 21 Cu   -0.00541   -0.01470   -0.00180
 22 Cu   -0.01533   -0.00741   -0.02245
 23 Cu    0.00031    0.00347   -0.00258
 24 Cu    0.00131    0.00151    0.00182
 25 Cu    0.00142    0.00047   -0.00185
 26 Cu    0.00062    0.00414   -0.00044
 27 Cu    0.00164    0.00917   -0.00596
 28 Cu    0.00269    0.01629    0.00388
 29 Cu    0.00147    0.00250   -0.00220
 30 Cu   -0.00156    0.00135    0.04820
 31 Cu   -0.00112    0.00124    0.03782
 32 Cu   -0.01000   -0.00635   -0.02162
 33 Cu   -0.00804   -0.01516   -0.03608
 34 Cu    0.00638    0.00878    0.01275
 35 Cu   -0.00016   -0.00377    0.00186
 36 Cu   -0.01234   -0.00288    0.01268
 37 Cu   -0.05902    0.05116    0.13115
 38 Cu    0.00144    0.00176    0.04337
 39 Cu    0.00357    0.00087    0.04722
 40 Cu   -0.01056   -0.01061   -0.03352
 41 Cu    0.00484   -0.01480   -0.01909
 42 Cu    0.00589   -0.01329   -0.01408
 43 Cu    0.00077   -0.00084   -0.00157
 44 Cu    0.00151    0.00567   -0.00114
 45 Cu   -0.00335    0.00032   -0.00341
 46 Cu    0.00229    0.00251   -0.00114
 47 Cu    0.00588    0.00242   -0.00407
 48 H    -0.56915    0.59784   -0.62145
 49 H     0.86253   -0.49483    1.81124
 50 H    -0.11092    0.04354   -0.11169
 51 H     0.02659    0.00914   -0.01527
 52 H     0.01167   -0.00492   -0.06373
 53 H     0.03411    0.14676   -0.08780
 54 H    -0.00678    0.00391   -0.05914
 55 H     0.12937    0.06858    0.00437
 56 H     0.11709   -0.03663   -0.00966
 57 H    -0.02905    0.04514   -0.00826
 58 H    -0.00368    0.00507   -0.04728
 59 H    -0.00247   -0.00515   -0.01049
 60 H     0.02862   -0.00117   -0.01543
 61 H     0.00370   -0.00012   -0.05184
 62 H    -0.01299    0.00777    0.00326
 63 H     0.00315    0.01226   -0.06910
 64 H     0.00488   -0.00525   -0.00711
 65 H    -0.00549    0.00899   -0.00861
 66 O    -0.58971   -0.33634   -1.11629
 67 O    -0.03427   -0.04359    0.09552
 68 O    -0.08227    0.17348    0.09074
 69 O     0.31809   -0.03011   -0.18051
 70 O     0.04441    0.01518    0.06276
 71 O    -0.02523   -0.00612    0.08162
 72 O    -0.08860   -0.08549    0.11017
 73 O    -0.00899   -0.00525    0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153444    1.462941   14.198343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440852    3.681508   14.192775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730323    1.464331   14.203689    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013585    3.682927   14.201205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287421    4.403265   16.339674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006669    2.184310   16.333663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714535    4.413050   16.290213    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432863    2.180415   16.310952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728125    5.915925   14.201572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013846    8.135385   14.201864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294061    5.904136   14.206722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577548    8.139749   14.194028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577267    6.635455   16.293566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287435    8.852237   16.327126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006246    6.635656   16.325452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295190    1.455233   14.204575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577755    3.686068   14.194793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149185    4.411980   16.283283    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571315    2.189123   16.328669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157497    5.913430   14.192479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441089    8.134525   14.192402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717973    8.862437   16.290922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432159    6.634933   16.314140    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146656    8.859997   16.286113    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347593    1.741936   19.663692    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186560    2.665400   18.372214    ( 0.0000,  0.0000,  0.0000)
  50 H      6.282131    2.394759   20.052089    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026804    4.579854   19.651041    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180228    4.498811   18.548275    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794102    3.969906   19.681991    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380806    4.859415   18.524812    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721427    1.472375   20.096110    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654866    3.125765   20.114605    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351673    6.147390   19.660643    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356226    7.046196   18.543810    ( 0.0000,  0.0000,  0.0000)
  59 H      6.151976    6.815387   20.073959    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032729    9.001363   19.646346    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189107    8.930266   18.545206    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807226    8.425382   19.689270    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369842    9.323855   18.529998    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693520    5.902359   20.063727    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637611    7.601073   20.074792    ( 0.0000,  0.0000,  0.0000)
  66 O      7.437732    2.578760   19.479554    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043075    4.516757   19.557964    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352176    0.363481   19.548398    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186212    2.311645   20.462269    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481358    6.990963   19.556870    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048957    8.930254   19.555938    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340572    4.817582   19.543384    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141227    6.758886   20.449203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:27  -3.15   +inf  -269.769578    3             
iter:   2  22:08:33  -3.77  -2.84  -269.736461    3             
iter:   3  22:09:38  -4.10  -2.86  -269.713284    3             
iter:   4  22:10:44  -3.83  -3.08  -269.681911    3             
iter:   5  22:11:49  -4.61  -3.25  -269.676788    3             
iter:   6  22:12:55  -4.52  -3.42  -269.675836    3             
iter:   7  22:14:00  -5.02  -3.53  -269.676267    2             
iter:   8  22:15:06  -5.44  -3.56  -269.674953    2             
iter:   9  22:16:12  -5.12  -3.73  -269.674245    3             
iter:  10  22:17:17  -6.43  -4.00  -269.674116    2             
iter:  11  22:18:23  -5.96  -4.13  -269.674062    2             
iter:  12  22:19:28  -6.03  -4.06  -269.674156    2             
iter:  13  22:20:34  -6.56  -4.37  -269.674046    2             
iter:  14  22:21:39  -6.47  -4.54  -269.674084    2             
iter:  15  22:22:45  -7.15  -4.72  -269.674110    2             
iter:  16  22:23:50  -6.95  -4.72  -269.674037    2             
iter:  17  22:24:56  -7.69  -4.73  -269.674040    2             

Converged after 17 iterations.

Dipole moment: (46.352898, -8.521924, 0.841131) |e|*Ang

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

Kinetic:       -623.837304
Potential:     +467.273183
External:        +0.000000
XC:            -123.810607
Entropy (-ST):   -0.522855
Local:          +10.962116
--------------------------
Free energy:   -269.935467
Extrapolated:  -269.674040

Fermi level: -1.63556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91489    0.23558
  0   296     -1.89849    0.23318
  0   297     -1.74057    0.18520
  0   298     -1.35851    0.01473

  1   295     -1.95724    0.24037
  1   296     -1.93390    0.23796
  1   297     -1.86369    0.22683
  1   298     -1.72586    0.17789


No gap

Forces in eV/Ang:
  0 Cu    0.00124   -0.00139    0.03554
  1 Cu    0.00138    0.00048    0.04501
  2 Cu    0.00235    0.00015    0.04286
  3 Cu    0.00157    0.00056    0.04423
  4 Cu    0.00197   -0.01629   -0.02524
  5 Cu    0.00258   -0.00620   -0.00292
  6 Cu   -0.01195   -0.02444   -0.01416
  7 Cu   -0.00737   -0.01536   -0.00438
  8 Cu   -0.00211    0.00696    0.00707
  9 Cu   -0.00195    0.00110   -0.00282
 10 Cu   -0.00319    0.00270   -0.00436
 11 Cu    0.00868   -0.00022    0.01879
 12 Cu    0.00767   -0.01989    0.02069
 13 Cu    0.02485    0.00888    0.01160
 14 Cu    0.01717   -0.00407    0.00249
 15 Cu    0.00046    0.00243    0.00191
 16 Cu   -0.00102    0.00007    0.04747
 17 Cu    0.00056    0.00132    0.03607
 18 Cu    0.00163    0.00245    0.03501
 19 Cu   -0.00207    0.00119    0.04351
 20 Cu   -0.01262   -0.02848   -0.01137
 21 Cu   -0.00520   -0.01349   -0.00421
 22 Cu   -0.01586   -0.00645   -0.02437
 23 Cu    0.00064    0.00072   -0.00436
 24 Cu    0.00356   -0.00047   -0.00036
 25 Cu    0.00127    0.00155   -0.00313
 26 Cu   -0.00078    0.00104   -0.00305
 27 Cu   -0.00110    0.00321    0.00100
 28 Cu    0.00358    0.02268    0.00811
 29 Cu    0.00527   -0.00186    0.00033
 30 Cu   -0.00144    0.00046    0.04719
 31 Cu   -0.00101    0.00068    0.03630
 32 Cu   -0.01003   -0.00565   -0.02272
 33 Cu   -0.00877   -0.01539   -0.03795
 34 Cu    0.00901    0.01267    0.02323
 35 Cu   -0.00379   -0.00655    0.01442
 36 Cu   -0.01175   -0.00426    0.01899
 37 Cu   -0.01950    0.00998   -0.01654
 38 Cu    0.00149    0.00202    0.04227
 39 Cu    0.00309    0.00138    0.04614
 40 Cu   -0.01056   -0.01062   -0.03939
 41 Cu    0.00496   -0.01450   -0.02447
 42 Cu    0.00634   -0.01210   -0.01886
 43 Cu    0.00047   -0.00049   -0.00458
 44 Cu    0.00027    0.00704   -0.00283
 45 Cu    0.00086    0.00489    0.00277
 46 Cu    0.00114   -0.00229    0.00177
 47 Cu   -0.00009    0.01563    0.00686
 48 H    -0.63316    0.62578   -0.74531
 49 H     0.72164   -0.47828    1.47320
 50 H    -0.21602    0.05312   -0.26766
 51 H     0.03290    0.00598   -0.01777
 52 H     0.01131   -0.00754   -0.08660
 53 H     0.04008    0.19596   -0.09986
 54 H    -0.00561    0.00684   -0.07383
 55 H     0.15048   -0.00696   -0.02708
 56 H     0.13143    0.03561   -0.03718
 57 H    -0.04150    0.06490   -0.00818
 58 H    -0.00407    0.00959   -0.06171
 59 H     0.00865   -0.00115   -0.02047
 60 H     0.01860   -0.00181   -0.01350
 61 H     0.00634   -0.00106   -0.06133
 62 H    -0.00502    0.03504    0.00305
 63 H     0.01335    0.01119   -0.06776
 64 H     0.00186   -0.00615   -0.01374
 65 H    -0.00917    0.01249   -0.01766
 66 O    -0.14924   -0.49821   -0.58148
 67 O    -0.02335   -0.05421    0.12448
 68 O    -0.16599    0.23732    0.08787
 69 O     0.17460   -0.04423   -0.02343
 70 O     0.04909    0.01487    0.06966
 71 O    -0.00303    0.01413    0.09621
 72 O    -0.08410   -0.10848    0.11370
 73 O    -0.01799   -0.00882    0.01707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152651    1.464122   14.198990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440598    3.682003   14.192028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730824    1.465180   14.203447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013898    3.683558   14.200956    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288191    4.402386   16.341759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008036    2.185758   16.334806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714320    4.414468   16.288142    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433594    2.181487   16.308972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728219    5.916797   14.200871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013898    8.136186   14.201192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294136    5.904219   14.206643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577604    8.140596   14.193274    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577403    6.636717   16.291833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287565    8.852991   16.325245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006264    6.636658   16.324035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295597    1.456221   14.204687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577819    3.686343   14.194388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149331    4.413457   16.281563    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567883    2.193073   16.338242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157508    5.914059   14.191767    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441195    8.135353   14.191506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717872    8.863432   16.289227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432314    6.636504   16.312856    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146891    8.860822   16.284230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330629    1.760142   19.646342    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182622    2.657216   18.384786    ( 0.0000,  0.0000,  0.0000)
  50 H      6.302343    2.399885   20.046672    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026230    4.582738   19.651661    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180302    4.503207   18.549508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.793035    3.966387   19.679281    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379674    4.853667   18.524931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727960    1.479085   20.103830    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661925    3.122191   20.122216    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351533    6.142899   19.661311    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356544    7.040646   18.544562    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149670    6.813703   20.077187    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033055    8.998879   19.645857    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190417    8.931309   18.546201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808157    8.419875   19.690447    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367147    9.320605   18.530644    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691445    5.902833   20.065248    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637610    7.603391   20.075620    ( 0.0000,  0.0000,  0.0000)
  66 O      7.412150    2.572700   19.445751    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041327    4.521027   19.560782    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350728    0.361997   19.551213    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201355    2.313068   20.461032    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484144    6.987262   19.558693    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048635    8.928622   19.558139    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337056    4.809952   19.546036    ( 0.0000,  0.0000,  0.0000)
  73 O      5.140183    6.759614   20.450643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:49  -2.98   +inf  -269.906852    4             
iter:   2  22:27:55  -3.41  -2.67  -269.849882    3             
iter:   3  22:29:00  -3.91  -2.72  -269.788284    3             
iter:   4  22:30:06  -3.63  -3.04  -269.743554    4             
iter:   5  22:31:11  -4.49  -3.18  -269.737370    3             
iter:   6  22:32:17  -4.53  -3.34  -269.734832    3             
iter:   7  22:33:22  -4.77  -3.52  -269.736394    2             
iter:   8  22:34:28  -5.41  -3.46  -269.734560    2             
iter:   9  22:35:33  -4.92  -3.61  -269.733300    3             
iter:  10  22:36:39  -6.28  -3.90  -269.733101    2             
iter:  11  22:37:44  -5.68  -4.08  -269.733100    2             
iter:  12  22:38:50  -5.75  -3.94  -269.733272    3             
iter:  13  22:39:55  -6.32  -4.29  -269.733043    2             
iter:  14  22:41:01  -6.44  -4.44  -269.733062    2             
iter:  15  22:42:06  -6.84  -4.65  -269.733095    2             
iter:  16  22:43:12  -6.91  -4.63  -269.733016    2             
iter:  17  22:44:17  -7.92  -4.70  -269.733023    2             

Converged after 17 iterations.

Dipole moment: (45.934138, -8.534511, 0.864756) |e|*Ang

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

Kinetic:       -622.036868
Potential:     +465.933939
External:        +0.000000
XC:            -124.330375
Entropy (-ST):   -0.522537
Local:          +10.961550
--------------------------
Free energy:   -269.994291
Extrapolated:  -269.733023

Fermi level: -1.61547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.89497    0.23560
  0   296     -1.87905    0.23328
  0   297     -1.72097    0.18543
  0   298     -1.33833    0.01472

  1   295     -1.93705    0.24036
  1   296     -1.91384    0.23796
  1   297     -1.84454    0.22703
  1   298     -1.70564    0.17783


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00077    0.03620
  1 Cu    0.00110    0.00065    0.04483
  2 Cu    0.00199    0.00027    0.04299
  3 Cu    0.00181    0.00087    0.04485
  4 Cu    0.00242   -0.01616   -0.02655
  5 Cu    0.00221   -0.00432   -0.00287
  6 Cu   -0.01161   -0.02453   -0.01422
  7 Cu   -0.00708   -0.01402   -0.00393
  8 Cu   -0.00115    0.00697    0.00870
  9 Cu    0.00203    0.00212   -0.00502
 10 Cu   -0.00612    0.00315   -0.00540
 11 Cu    0.00703   -0.00042    0.02085
 12 Cu   -0.00239    0.00427    0.00398
 13 Cu    0.01146    0.00467    0.00391
 14 Cu    0.02227   -0.00596    0.01566
 15 Cu   -0.01176    0.00384    0.01337
 16 Cu   -0.00082   -0.00011    0.04764
 17 Cu    0.00036    0.00139    0.03677
 18 Cu    0.00152    0.00154    0.03567
 19 Cu   -0.00135    0.00129    0.04358
 20 Cu   -0.01232   -0.02876   -0.01330
 21 Cu   -0.00483   -0.01324   -0.00512
 22 Cu   -0.01623   -0.00641   -0.02498
 23 Cu   -0.00021   -0.00109   -0.00424
 24 Cu    0.00482   -0.00260   -0.00072
 25 Cu    0.00114    0.00368   -0.00392
 26 Cu   -0.00099   -0.00236   -0.00418
 27 Cu   -0.00246   -0.00146    0.01085
 28 Cu    0.00446    0.02875    0.01748
 29 Cu    0.00719   -0.00460    0.00461
 30 Cu   -0.00123    0.00034    0.04737
 31 Cu   -0.00084    0.00060    0.03637
 32 Cu   -0.00971   -0.00407   -0.02174
 33 Cu   -0.00941   -0.01584   -0.03823
 34 Cu    0.01027    0.01420    0.02972
 35 Cu   -0.00574   -0.00766    0.02306
 36 Cu   -0.01163   -0.00528    0.03474
 37 Cu    0.02144   -0.02938   -0.14124
 38 Cu    0.00139    0.00162    0.04244
 39 Cu    0.00258    0.00135    0.04581
 40 Cu   -0.01068   -0.01030   -0.04281
 41 Cu    0.00495   -0.01396   -0.02762
 42 Cu    0.00651   -0.01181   -0.02181
 43 Cu    0.00128    0.00082   -0.00613
 44 Cu   -0.00116    0.00826   -0.00114
 45 Cu    0.00473    0.00658    0.01020
 46 Cu    0.00045   -0.00518    0.00530
 47 Cu   -0.00554    0.02683    0.01980
 48 H    -0.45443    0.33017   -0.75178
 49 H     0.50968   -0.43466    0.82101
 50 H    -0.36716    0.02541   -0.37139
 51 H     0.01950   -0.00192   -0.00899
 52 H     0.00284   -0.00968   -0.03723
 53 H     0.00193    0.15376   -0.08206
 54 H    -0.00706    0.00822   -0.02879
 55 H     0.15170   -0.09732   -0.06116
 56 H     0.13688    0.08750   -0.04975
 57 H    -0.03967    0.06364    0.00026
 58 H     0.00231    0.01368   -0.03016
 59 H     0.01296    0.00240   -0.02319
 60 H    -0.01165    0.00203   -0.00432
 61 H     0.00317   -0.00265   -0.01692
 62 H     0.02106    0.09216    0.00304
 63 H     0.02237    0.01049   -0.00774
 64 H    -0.00194   -0.00466   -0.01595
 65 H    -0.01344    0.01370   -0.02267
 66 O     0.10636   -0.27995    0.04812
 67 O     0.02392   -0.06859    0.06314
 68 O    -0.22880    0.23126    0.01607
 69 O     0.08847   -0.00428    0.09969
 70 O     0.02547    0.03776    0.01994
 71 O     0.03815    0.03112    0.04356
 72 O    -0.02845   -0.04123    0.02630
 73 O    -0.02016   -0.00895    0.02078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152624    1.464162   14.199037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440596    3.682015   14.192006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730825    1.465202   14.203435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013920    3.683565   14.201002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288200    4.402370   16.341826    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008084    2.185792   16.334846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714361    4.414478   16.288139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433586    2.181513   16.308962    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728219    5.916808   14.200850    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013909    8.136194   14.201178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294141    5.904222   14.206640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577601    8.140606   14.193252    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577399    6.636732   16.291825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287575    8.853056   16.325243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006280    6.636659   16.324021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295629    1.456268   14.204756    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577808    3.686328   14.194433    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149320    4.413476   16.281597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567837    2.193098   16.338172    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157510    5.914070   14.191744    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441194    8.135381   14.191487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717880    8.863461   16.289217    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432317    6.636516   16.312846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146883    8.860891   16.284232    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329431    1.761015   19.644692    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183116    2.656407   18.384808    ( 0.0000,  0.0000,  0.0000)
  50 H      6.302295    2.400025   20.045622    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026257    4.582778   19.651657    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180303    4.503258   18.549475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792958    3.966593   19.679092    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379642    4.853588   18.524900    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728371    1.478970   20.103825    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662318    3.122318   20.122241    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351445    6.142957   19.661329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356557    7.040586   18.544531    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149653    6.813683   20.077198    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033015    8.998842   19.645850    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190443    8.931319   18.546211    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808229    8.420000   19.690475    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367151    9.320569   18.530682    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691402    5.902825   20.065244    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637580    7.603465   20.075586    ( 0.0000,  0.0000,  0.0000)
  66 O      7.412400    2.571983   19.446800    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041357    4.520997   19.560929    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350241    0.362396   19.551234    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201524    2.313076   20.461391    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484241    6.987284   19.558737    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048720    8.928637   19.558230    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336951    4.809738   19.546083    ( 0.0000,  0.0000,  0.0000)
  73 O      5.140122    6.759606   20.450709    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:58  -5.44   +inf  -269.737706    3             
iter:   2  22:48:03  -5.76  -3.80  -269.737297    2             
iter:   3  22:49:09  -6.32  -3.94  -269.736998    2             
iter:   4  22:50:14  -5.76  -4.26  -269.736791    3             
iter:   5  22:51:20  -6.72  -4.36  -269.736789    2             
iter:   6  22:52:25  -6.57  -4.58  -269.736816    2             
iter:   7  22:53:31  -7.84  -4.71  -269.736798    2             

Converged after 7 iterations.

Dipole moment: (45.938336, -8.529064, 0.861949) |e|*Ang

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

Kinetic:       -622.233566
Potential:     +466.115413
External:        +0.000000
XC:            -124.322810
Entropy (-ST):   -0.522493
Local:          +10.965411
--------------------------
Free energy:   -269.998045
Extrapolated:  -269.736798

Fermi level: -1.61723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.89681    0.23561
  0   296     -1.88075    0.23327
  0   297     -1.72263    0.18539
  0   298     -1.34018    0.01473

  1   295     -1.93883    0.24036
  1   296     -1.91562    0.23796
  1   297     -1.84630    0.22703
  1   298     -1.70747    0.17786


No gap

Forces in eV/Ang:
  0 Cu    0.00139   -0.00042    0.03842
  1 Cu    0.00121    0.00076    0.04649
  2 Cu    0.00195    0.00073    0.04525
  3 Cu    0.00168    0.00113    0.04650
  4 Cu    0.00222   -0.01610   -0.02684
  5 Cu    0.00249   -0.00476   -0.00257
  6 Cu   -0.01181   -0.02460   -0.01480
  7 Cu   -0.00746   -0.01437   -0.00357
  8 Cu   -0.00007    0.00540    0.00792
  9 Cu    0.00215    0.00309   -0.00568
 10 Cu   -0.00608    0.00164   -0.00641
 11 Cu    0.00661   -0.00012    0.02028
 12 Cu   -0.00121    0.00301    0.00766
 13 Cu    0.01267    0.00455    0.00812
 14 Cu    0.02291   -0.00738    0.02342
 15 Cu   -0.01246    0.00388    0.01809
 16 Cu   -0.00079   -0.00064    0.04948
 17 Cu    0.00048    0.00127    0.03867
 18 Cu    0.00142    0.00125    0.03777
 19 Cu   -0.00153    0.00120    0.04579
 20 Cu   -0.01245   -0.02876   -0.01248
 21 Cu   -0.00539   -0.01292   -0.00470
 22 Cu   -0.01578   -0.00604   -0.02479
 23 Cu   -0.00102    0.00006   -0.00516
 24 Cu    0.00388   -0.00303   -0.00133
 25 Cu    0.00117    0.00462   -0.00463
 26 Cu   -0.00043   -0.00309   -0.00449
 27 Cu   -0.00245   -0.00183    0.01677
 28 Cu    0.00448    0.02967    0.02069
 29 Cu    0.00764   -0.00438    0.00980
 30 Cu   -0.00119    0.00081    0.04953
 31 Cu   -0.00081    0.00066    0.03818
 32 Cu   -0.00960   -0.00448   -0.02171
 33 Cu   -0.00900   -0.01568   -0.03869
 34 Cu    0.00910    0.01278    0.03002
 35 Cu   -0.00542   -0.00637    0.02381
 36 Cu   -0.01352   -0.00657    0.03795
 37 Cu    0.02112   -0.02873   -0.14772
 38 Cu    0.00147    0.00118    0.04453
 39 Cu    0.00264    0.00119    0.04832
 40 Cu   -0.01012   -0.01045   -0.04155
 41 Cu    0.00453   -0.01390   -0.02598
 42 Cu    0.00663   -0.01136   -0.02105
 43 Cu    0.00203    0.00182   -0.00669
 44 Cu   -0.00083    0.00712   -0.00182
 45 Cu    0.00550    0.00744    0.01691
 46 Cu   -0.00012   -0.00528    0.00872
 47 Cu   -0.00622    0.02731    0.02436
 48 H    -0.41724    0.27948   -0.72853
 49 H     0.51093   -0.43239    0.83799
 50 H    -0.36255    0.02114   -0.36308
 51 H     0.02002   -0.00217   -0.00836
 52 H     0.00226   -0.00930   -0.03125
 53 H    -0.00397    0.14327   -0.07898
 54 H    -0.00688    0.00858   -0.02561
 55 H     0.15149   -0.09152   -0.05802
 56 H     0.13613    0.08248   -0.04673
 57 H    -0.03780    0.06165    0.00046
 58 H     0.00310    0.01340   -0.02682
 59 H     0.01076    0.00238   -0.02232
 60 H    -0.00903    0.00199   -0.00437
 61 H     0.00257   -0.00284   -0.01391
 62 H     0.02204    0.09208    0.00284
 63 H     0.02313    0.00918   -0.00542
 64 H    -0.00199   -0.00417   -0.01572
 65 H    -0.01304    0.01227   -0.02203
 66 O     0.06597   -0.24403   -0.00886
 67 O     0.02316   -0.06397    0.05175
 68 O    -0.20989    0.21214    0.00872
 69 O     0.06712   -0.00312    0.09225
 70 O     0.02290    0.03795    0.01213
 71 O     0.03181    0.02830    0.03592
 72 O    -0.02234   -0.03145    0.01585
 73 O    -0.01608   -0.00798    0.01768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152570    1.464238   14.199132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440592    3.682042   14.191960    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730828    1.465241   14.203407    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013963    3.683581   14.201094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288223    4.402333   16.341976    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008184    2.185859   16.334940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714444    4.414494   16.288152    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433568    2.181566   16.308951    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728217    5.916835   14.200804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013928    8.136209   14.201149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294151    5.904228   14.206633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577598    8.140624   14.193208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577391    6.636763   16.291823    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287594    8.853188   16.325248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006315    6.636662   16.324006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295691    1.456361   14.204896    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577786    3.686300   14.194525    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149292    4.413512   16.281672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567739    2.193155   16.338031    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157515    5.914095   14.191698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441195    8.135435   14.191445    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717899    8.863522   16.289213    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432321    6.636542   16.312835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146864    8.861031   16.284246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327111    1.762634   19.641447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184089    2.654793   18.384816    ( 0.0000,  0.0000,  0.0000)
  50 H      6.302248    2.400294   20.043527    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026314    4.582859   19.651652    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180303    4.503363   18.549427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792782    3.966973   19.678721    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379576    4.853426   18.524848    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729197    1.478759   20.103829    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663110    3.122557   20.122306    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351275    6.143065   19.661368    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356586    7.040462   18.544479    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149612    6.813643   20.077225    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032940    8.998765   19.645835    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190495    8.931339   18.546241    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808379    8.420249   19.690533    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367160    9.320490   18.530769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691315    5.902808   20.065236    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637519    7.603611   20.075519    ( 0.0000,  0.0000,  0.0000)
  66 O      7.412805    2.570646   19.448775    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041414    4.520957   19.561193    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349315    0.363139   19.551257    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201795    2.313096   20.462103    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484432    6.987325   19.558805    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048874    8.928654   19.558391    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336754    4.809328   19.546149    ( 0.0000,  0.0000,  0.0000)
  73 O      5.140008    6.759593   20.450834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:11  -5.17   +inf  -269.743842    3             
iter:   2  22:59:16  -6.21  -3.93  -269.743705    2             
iter:   3  23:00:22  -6.28  -4.08  -269.743561    2             
iter:   4  23:01:27  -5.55  -4.00  -269.743396    3             
iter:   5  23:02:32  -6.41  -4.32  -269.743253    3             
iter:   6  23:03:38  -6.18  -4.61  -269.743269    2             
iter:   7  23:04:43  -7.20  -4.61  -269.743289    2             
iter:   8  23:05:49  -7.38  -4.82  -269.743266    2             
iter:   9  23:06:54  -7.05  -4.98  -269.743248    2             
iter:  10  23:07:59  -7.68  -5.01  -269.743239    2             

Converged after 10 iterations.

Dipole moment: (45.944183, -8.519145, 0.859305) |e|*Ang

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

Kinetic:       -621.972229
Potential:     +465.896718
External:        +0.000000
XC:            -124.371263
Entropy (-ST):   -0.522534
Local:          +10.964802
--------------------------
Free energy:   -270.004506
Extrapolated:  -269.743239

Fermi level: -1.61958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.89913    0.23561
  0   296     -1.88307    0.23327
  0   297     -1.72497    0.18538
  0   298     -1.34245    0.01472

  1   295     -1.94111    0.24035
  1   296     -1.91802    0.23797
  1   297     -1.84840    0.22697
  1   298     -1.70976    0.17783


No gap

Forces in eV/Ang:
  0 Cu    0.00142   -0.00033    0.03769
  1 Cu    0.00121    0.00074    0.04585
  2 Cu    0.00195    0.00087    0.04452
  3 Cu    0.00168    0.00114    0.04586
  4 Cu    0.00240   -0.01609   -0.02710
  5 Cu    0.00239   -0.00454   -0.00280
  6 Cu   -0.01191   -0.02462   -0.01495
  7 Cu   -0.00734   -0.01417   -0.00372
  8 Cu    0.00026    0.00520    0.00676
  9 Cu    0.00217    0.00323   -0.00583
 10 Cu   -0.00586    0.00179   -0.00663
 11 Cu    0.00640    0.00005    0.01909
 12 Cu   -0.00090    0.00382    0.00560
 13 Cu    0.01167    0.00379    0.00639
 14 Cu    0.02177   -0.00705    0.02092
 15 Cu   -0.01277    0.00396    0.01696
 16 Cu   -0.00080   -0.00078    0.04881
 17 Cu    0.00048    0.00125    0.03803
 18 Cu    0.00141    0.00113    0.03702
 19 Cu   -0.00157    0.00119    0.04515
 20 Cu   -0.01251   -0.02873   -0.01282
 21 Cu   -0.00536   -0.01311   -0.00489
 22 Cu   -0.01584   -0.00621   -0.02508
 23 Cu   -0.00091    0.00005   -0.00547
 24 Cu    0.00388   -0.00288   -0.00160
 25 Cu    0.00108    0.00434   -0.00497
 26 Cu   -0.00043   -0.00290   -0.00459
 27 Cu   -0.00226   -0.00125    0.01462
 28 Cu    0.00492    0.02898    0.01954
 29 Cu    0.00773   -0.00392    0.00744
 30 Cu   -0.00123    0.00095    0.04883
 31 Cu   -0.00082    0.00066    0.03744
 32 Cu   -0.00961   -0.00429   -0.02193
 33 Cu   -0.00907   -0.01576   -0.03902
 34 Cu    0.00850    0.01219    0.02800
 35 Cu   -0.00521   -0.00564    0.02222
 36 Cu   -0.01273   -0.00682    0.03638
 37 Cu    0.02194   -0.02837   -0.14113
 38 Cu    0.00149    0.00104    0.04383
 39 Cu    0.00268    0.00115    0.04767
 40 Cu   -0.01010   -0.01036   -0.04200
 41 Cu    0.00457   -0.01383   -0.02637
 42 Cu    0.00666   -0.01142   -0.02150
 43 Cu    0.00203    0.00156   -0.00680
 44 Cu   -0.00083    0.00708   -0.00197
 45 Cu    0.00520    0.00735    0.01455
 46 Cu   -0.00034   -0.00515    0.00661
 47 Cu   -0.00646    0.02711    0.02266
 48 H    -0.34028    0.17890   -0.67424
 49 H     0.51069   -0.42141    0.86232
 50 H    -0.35897    0.01094   -0.33799
 51 H     0.02044   -0.00407   -0.00620
 52 H     0.00163   -0.00936   -0.02150
 53 H    -0.01348    0.12322   -0.07146
 54 H    -0.00652    0.00928   -0.02117
 55 H     0.14767   -0.08238   -0.05362
 56 H     0.13036    0.07428   -0.04241
 57 H    -0.03421    0.05717    0.00180
 58 H     0.00393    0.01385   -0.02173
 59 H     0.00769    0.00258   -0.02021
 60 H    -0.00467    0.00360   -0.00331
 61 H     0.00249   -0.00297   -0.00946
 62 H     0.02032    0.09109    0.00352
 63 H     0.02305    0.00899   -0.00392
 64 H    -0.00163   -0.00316   -0.01443
 65 H    -0.01162    0.00964   -0.02009
 66 O    -0.02842   -0.11044   -0.10917
 67 O     0.02324   -0.06296    0.03851
 68 O    -0.19320    0.20254    0.00470
 69 O     0.06933   -0.00210    0.07373
 70 O     0.01567    0.04275    0.00671
 71 O     0.02270    0.02836    0.03053
 72 O    -0.00850   -0.00948    0.00640
 73 O    -0.01404   -0.00507    0.01314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152485    1.464356   14.199278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440585    3.682086   14.191886    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730835    1.465302   14.203364    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014031    3.683606   14.201231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288263    4.402272   16.342216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008339    2.185961   16.335089    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714570    4.414520   16.288169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433542    2.181649   16.308933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728213    5.916879   14.200729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013956    8.136234   14.201100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294166    5.904236   14.206622    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577594    8.140653   14.193138    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577379    6.636814   16.291818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287626    8.853390   16.325250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006371    6.636668   16.323979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295784    1.456501   14.205107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577755    3.686262   14.194662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149250    4.413566   16.281782    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567576    2.193260   16.337879    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157524    5.914135   14.191624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441196    8.135517   14.191377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717928    8.863618   16.289204    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432327    6.636583   16.312811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146832    8.861249   16.284263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323817    1.764734   19.636692    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185534    2.652363   18.384730    ( 0.0000,  0.0000,  0.0000)
  50 H      6.302281    2.400668   20.040389    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026400    4.582982   19.651652    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180299    4.503533   18.549399    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792458    3.967465   19.678181    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379473    4.853171   18.524793    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730453    1.478480   20.103864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664309    3.122885   20.122437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351026    6.143206   19.661433    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356634    7.040265   18.544425    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149530    6.813580   20.077283    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032840    8.998647   19.645815    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190574    8.931370   18.546312    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808608    8.420622   19.690625    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367170    9.320362   18.530916    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691177    5.902785   20.065231    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637430    7.603830   20.075424    ( 0.0000,  0.0000,  0.0000)
  66 O      7.413111    2.569093   19.451451    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041497    4.520925   19.561538    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347979    0.364212   19.551267    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202165    2.313129   20.463155    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484703    6.987399   19.558879    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049071    8.928663   19.558608    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336497    4.808765   19.546201    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139844    6.759584   20.451010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:12:01  -4.86   +inf  -269.752457    3             
iter:   2  23:13:06  -5.44  -3.66  -269.751879    3             
iter:   3  23:14:12  -6.07  -3.72  -269.751362    2             
iter:   4  23:15:17  -5.55  -4.04  -269.750920    3             
iter:   5  23:16:22  -6.36  -4.15  -269.750793    3             
iter:   6  23:17:28  -6.26  -4.36  -269.750812    2             
iter:   7  23:18:33  -6.72  -4.49  -269.750878    2             
iter:   8  23:19:39  -7.15  -4.53  -269.750840    2             
iter:   9  23:20:44  -6.73  -4.68  -269.750773    2             
iter:  10  23:21:49  -8.09  -4.84  -269.750786    2             

Converged after 10 iterations.

Dipole moment: (45.948426, -8.504812, 0.854556) |e|*Ang

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

Kinetic:       -621.739581
Potential:     +465.709335
External:        +0.000000
XC:            -124.425132
Entropy (-ST):   -0.522559
Local:          +10.965872
--------------------------
Free energy:   -270.012065
Extrapolated:  -269.750786

Fermi level: -1.62314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.90268    0.23561
  0   296     -1.88655    0.23326
  0   297     -1.72848    0.18536
  0   298     -1.34598    0.01472

  1   295     -1.94458    0.24034
  1   296     -1.92166    0.23798
  1   297     -1.85184    0.22695
  1   298     -1.71327    0.17780


No gap

Forces in eV/Ang:
  0 Cu    0.00144   -0.00008    0.03809
  1 Cu    0.00123    0.00075    0.04632
  2 Cu    0.00196    0.00117    0.04499
  3 Cu    0.00166    0.00119    0.04633
  4 Cu    0.00259   -0.01608   -0.02640
  5 Cu    0.00235   -0.00429   -0.00206
  6 Cu   -0.01210   -0.02465   -0.01428
  7 Cu   -0.00727   -0.01394   -0.00285
  8 Cu    0.00136    0.00453    0.00555
  9 Cu    0.00253    0.00372   -0.00486
 10 Cu   -0.00562    0.00167   -0.00579
 11 Cu    0.00574    0.00043    0.01868
 12 Cu   -0.00088    0.00532    0.00507
 13 Cu    0.00999    0.00312    0.00609
 14 Cu    0.02061   -0.00614    0.02033
 15 Cu   -0.01218    0.00432    0.01661
 16 Cu   -0.00080   -0.00101    0.04923
 17 Cu    0.00051    0.00123    0.03842
 18 Cu    0.00137    0.00096    0.03740
 19 Cu   -0.00165    0.00120    0.04562
 20 Cu   -0.01259   -0.02873   -0.01218
 21 Cu   -0.00539   -0.01335   -0.00410
 22 Cu   -0.01585   -0.00644   -0.02446
 23 Cu   -0.00091    0.00010   -0.00430
 24 Cu    0.00356   -0.00291   -0.00060
 25 Cu    0.00088    0.00423   -0.00407
 26 Cu   -0.00036   -0.00308   -0.00354
 27 Cu   -0.00202   -0.00093    0.01378
 28 Cu    0.00459    0.02733    0.01923
 29 Cu    0.00736   -0.00350    0.00687
 30 Cu   -0.00126    0.00126    0.04928
 31 Cu   -0.00082    0.00068    0.03786
 32 Cu   -0.00963   -0.00409   -0.02131
 33 Cu   -0.00906   -0.01582   -0.03855
 34 Cu    0.00707    0.01105    0.02590
 35 Cu   -0.00485   -0.00413    0.02097
 36 Cu   -0.01162   -0.00633    0.03565
 37 Cu    0.02255   -0.02733   -0.13352
 38 Cu    0.00152    0.00081    0.04422
 39 Cu    0.00272    0.00112    0.04816
 40 Cu   -0.01000   -0.01027   -0.04141
 41 Cu    0.00457   -0.01366   -0.02561
 42 Cu    0.00670   -0.01149   -0.02099
 43 Cu    0.00220    0.00141   -0.00556
 44 Cu   -0.00061    0.00674   -0.00070
 45 Cu    0.00503    0.00655    0.01380
 46 Cu   -0.00017   -0.00498    0.00585
 47 Cu   -0.00596    0.02541    0.02155
 48 H    -0.23666    0.04294   -0.60062
 49 H     0.50793   -0.40513    0.89280
 50 H    -0.35463   -0.00258   -0.30301
 51 H     0.02120   -0.00659   -0.00343
 52 H     0.00093   -0.00930   -0.00945
 53 H    -0.02526    0.09815   -0.06157
 54 H    -0.00599    0.01031   -0.01655
 55 H     0.14192   -0.06952   -0.04727
 56 H     0.12202    0.06314   -0.03648
 57 H    -0.02934    0.05128    0.00341
 58 H     0.00504    0.01434   -0.01569
 59 H     0.00354    0.00290   -0.01750
 60 H     0.00172    0.00581   -0.00199
 61 H     0.00236   -0.00324   -0.00402
 62 H     0.01729    0.08925    0.00457
 63 H     0.02296    0.00875   -0.00318
 64 H    -0.00118   -0.00185   -0.01281
 65 H    -0.00975    0.00603   -0.01757
 66 O    -0.14016    0.04299   -0.24119
 67 O     0.02351   -0.06031    0.02100
 68 O    -0.16948    0.18775   -0.00148
 69 O     0.07266   -0.00082    0.04625
 70 O     0.00696    0.04703   -0.00104
 71 O     0.01081    0.02728    0.02227
 72 O     0.00632    0.01591   -0.00637
 73 O    -0.01117   -0.00175    0.00674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152363    1.464524   14.199488    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440573    3.682151   14.191783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730851    1.465389   14.203306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014125    3.683645   14.201423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288328    4.402186   16.342570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008553    2.186102   16.335308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714738    4.414565   16.288182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433508    2.181770   16.308898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728208    5.916945   14.200624    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013993    8.136272   14.201032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294188    5.904243   14.206612    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577589    8.140697   14.193041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577364    6.636890   16.291798    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287671    8.853666   16.325241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006449    6.636679   16.323932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295911    1.456695   14.205396    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577713    3.686214   14.194847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149200    4.413647   16.281924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567322    2.193442   16.337817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157538    5.914191   14.191523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441200    8.135632   14.191281    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717967    8.863753   16.289179    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432335    6.636645   16.312768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146787    8.861551   16.284269    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319762    1.766862   19.630508    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187472    2.649063   18.384418    ( 0.0000,  0.0000,  0.0000)
  50 H      6.302529    2.401104   20.036170    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026521    4.583148   19.651673    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180285    4.503784   18.549447    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791895    3.967977   19.677486    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379326    4.852802   18.524758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732180    1.478175   20.103972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665947    3.123264   20.122679    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350706    6.143356   19.661540    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356711    7.039977   18.544396    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149376    6.813489   20.077394    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032731    8.998485   19.645795    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190686    8.931412   18.546456    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808923    8.421126   19.690765    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367176    9.320169   18.531139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690978    5.902757   20.065240    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637314    7.604127   20.075307    ( 0.0000,  0.0000,  0.0000)
  66 O      7.412930    2.567926   19.454449    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041610    4.520938   19.561909    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346264    0.365598   19.551236    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202630    2.313182   20.464532    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485042    6.987522   19.558930    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049269    8.928640   19.558858    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336218    4.808102   19.546183    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139630    6.759595   20.451221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:52  -4.70   +inf  -269.759444    3             
iter:   2  23:26:58  -5.90  -3.79  -269.758950    3             
iter:   3  23:28:03  -5.82  -3.90  -269.758932    3             
iter:   4  23:29:09  -5.52  -3.84  -269.758375    3             
iter:   5  23:30:14  -6.05  -4.02  -269.758127    3             
iter:   6  23:31:19  -6.00  -4.29  -269.758164    2             
iter:   7  23:32:25  -6.46  -4.45  -269.758252    2             
iter:   8  23:33:30  -6.95  -4.42  -269.758205    2             
iter:   9  23:34:36  -6.65  -4.53  -269.758120    2             
iter:  10  23:35:41  -8.02  -4.88  -269.758130    2             

Converged after 10 iterations.

Dipole moment: (45.944234, -8.484764, 0.848676) |e|*Ang

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

Kinetic:       -621.563339
Potential:     +465.577230
External:        +0.000000
XC:            -124.477406
Entropy (-ST):   -0.522562
Local:          +10.966665
--------------------------
Free energy:   -270.019411
Extrapolated:  -269.758130

Fermi level: -1.62770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.90724    0.23561
  0   296     -1.89102    0.23324
  0   297     -1.73296    0.18532
  0   298     -1.35056    0.01472

  1   295     -1.94903    0.24033
  1   296     -1.92632    0.23799
  1   297     -1.85614    0.22690
  1   298     -1.71781    0.17780


No gap

Forces in eV/Ang:
  0 Cu    0.00147   -0.00020    0.03814
  1 Cu    0.00122    0.00068    0.04652
  2 Cu    0.00200    0.00110    0.04518
  3 Cu    0.00165    0.00115    0.04653
  4 Cu    0.00289   -0.01597   -0.02567
  5 Cu    0.00214   -0.00395   -0.00146
  6 Cu   -0.01221   -0.02459   -0.01323
  7 Cu   -0.00699   -0.01369   -0.00206
  8 Cu    0.00237    0.00393    0.00395
  9 Cu    0.00267    0.00382   -0.00389
 10 Cu   -0.00549    0.00182   -0.00497
 11 Cu    0.00519    0.00065    0.01765
 12 Cu   -0.00083    0.00712    0.00487
 13 Cu    0.00809    0.00226    0.00657
 14 Cu    0.01928   -0.00550    0.02065
 15 Cu   -0.01205    0.00468    0.01725
 16 Cu   -0.00085   -0.00094    0.04955
 17 Cu    0.00053    0.00129    0.03856
 18 Cu    0.00135    0.00108    0.03758
 19 Cu   -0.00177    0.00126    0.04584
 20 Cu   -0.01263   -0.02881   -0.01189
 21 Cu   -0.00523   -0.01359   -0.00340
 22 Cu   -0.01602   -0.00665   -0.02385
 23 Cu   -0.00074   -0.00012   -0.00357
 24 Cu    0.00364   -0.00267    0.00006
 25 Cu    0.00084    0.00392   -0.00364
 26 Cu   -0.00032   -0.00282   -0.00263
 27 Cu   -0.00180   -0.00050    0.01392
 28 Cu    0.00460    0.02590    0.02005
 29 Cu    0.00712   -0.00299    0.00724
 30 Cu   -0.00132    0.00117    0.04951
 31 Cu   -0.00082    0.00062    0.03813
 32 Cu   -0.00967   -0.00387   -0.02044
 33 Cu   -0.00918   -0.01590   -0.03788
 34 Cu    0.00580    0.00981    0.02313
 35 Cu   -0.00439   -0.00277    0.01934
 36 Cu   -0.01056   -0.00627    0.03545
 37 Cu    0.02394   -0.02665   -0.12455
 38 Cu    0.00159    0.00087    0.04448
 39 Cu    0.00282    0.00114    0.04829
 40 Cu   -0.01005   -0.01016   -0.04132
 41 Cu    0.00466   -0.01355   -0.02551
 42 Cu    0.00676   -0.01154   -0.02097
 43 Cu    0.00208    0.00100   -0.00461
 44 Cu   -0.00076    0.00682    0.00041
 45 Cu    0.00472    0.00598    0.01418
 46 Cu   -0.00012   -0.00457    0.00618
 47 Cu   -0.00577    0.02402    0.02136
 48 H    -0.12416   -0.10367   -0.51374
 49 H     0.49867   -0.37984    0.92348
 50 H    -0.35112   -0.01682   -0.25958
 51 H     0.02232   -0.00973   -0.00028
 52 H     0.00056   -0.00929    0.00172
 53 H    -0.03603    0.07377   -0.05064
 54 H    -0.00508    0.01185   -0.01433
 55 H     0.13262   -0.05408   -0.03952
 56 H     0.10997    0.05021   -0.02983
 57 H    -0.02374    0.04499    0.00505
 58 H     0.00606    0.01514   -0.01061
 59 H    -0.00127    0.00351   -0.01446
 60 H     0.00971    0.00887   -0.00036
 61 H     0.00226   -0.00357    0.00081
 62 H     0.01193    0.08578    0.00613
 63 H     0.02299    0.00883   -0.00621
 64 H    -0.00058   -0.00023   -0.01091
 65 H    -0.00753    0.00165   -0.01458
 66 O    -0.24981    0.19618   -0.39135
 67 O     0.02355   -0.05657    0.00352
 68 O    -0.14314    0.17470   -0.00584
 69 O     0.07961   -0.00106    0.01330
 70 O    -0.00225    0.05076   -0.00795
 71 O    -0.00285    0.02550    0.01364
 72 O     0.01991    0.04037   -0.01734
 73 O    -0.00820    0.00176   -0.00062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152199    1.464744   14.199764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440556    3.682237   14.191655    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730880    1.465503   14.203239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014245    3.683698   14.201667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288421    4.402077   16.343053    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008817    2.186277   16.335604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714940    4.414632   16.288182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433472    2.181931   16.308840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917032   14.200491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014040    8.136324   14.200947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294216    5.904242   14.206611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577582    8.140759   14.192921    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577345    6.636994   16.291757    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287731    8.854007   16.325218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006551    6.636695   16.323862    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296072    1.456939   14.205752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577664    3.686160   14.195072    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149149    4.413755   16.282088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566965    2.193727   16.337980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157555    5.914261   14.191401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441205    8.135779   14.191160    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718015    8.863922   16.289133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432347    6.636730   16.312704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146730    8.861932   16.284255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315415    1.768376   19.623381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189817    2.645041   18.383772    ( 0.0000,  0.0000,  0.0000)
  50 H      6.303117    2.401530   20.031095    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026675    4.583348   19.651727    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180258    4.504119   18.549621    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791024    3.968389   19.676694    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379137    4.852318   18.524759    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734307    1.477913   20.104191    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667949    3.123629   20.123069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350340    6.143481   19.661695    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356822    7.039601   18.544419    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149126    6.813372   20.077577    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032645    8.998286   19.645782    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190829    8.931461   18.546699    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809301    8.421736   19.690959    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367175    9.319912   18.531428    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690720    5.902726   20.065271    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637177    7.604488   20.075182    ( 0.0000,  0.0000,  0.0000)
  66 O      7.411897    2.567860   19.457096    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041749    4.521045   19.562226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344306    0.367220   19.551145    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203170    2.313244   20.466130    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485412    6.987705   19.558927    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049408    8.928551   19.559098    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335963    4.807428   19.546046    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139376    6.759640   20.451439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:44  -4.66   +inf  -269.765787    3             
iter:   2  23:40:50  -5.92  -3.78  -269.765341    3             
iter:   3  23:41:55  -5.55  -3.98  -269.765148    3             
iter:   4  23:43:01  -5.92  -3.89  -269.765025    2             
iter:   5  23:44:06  -6.03  -4.03  -269.764700    3             
iter:   6  23:45:11  -5.98  -4.29  -269.764742    2             
iter:   7  23:46:17  -6.51  -4.47  -269.764809    2             
iter:   8  23:47:23  -7.23  -4.44  -269.764772    2             
iter:   9  23:48:28  -6.55  -4.54  -269.764693    2             
iter:  10  23:49:33  -7.64  -4.90  -269.764700    2             

Converged after 10 iterations.

Dipole moment: (45.925969, -8.458011, 0.843345) |e|*Ang

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

Kinetic:       -621.285065
Potential:     +465.353707
External:        +0.000000
XC:            -124.536618
Entropy (-ST):   -0.522597
Local:          +10.964574
--------------------------
Free energy:   -270.025998
Extrapolated:  -269.764700

Fermi level: -1.63221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91175    0.23561
  0   296     -1.89544    0.23323
  0   297     -1.73742    0.18530
  0   298     -1.35501    0.01471

  1   295     -1.95339    0.24032
  1   296     -1.93096    0.23800
  1   297     -1.86026    0.22681
  1   298     -1.72224    0.17775


No gap

Forces in eV/Ang:
  0 Cu    0.00153   -0.00016    0.03729
  1 Cu    0.00130    0.00067    0.04591
  2 Cu    0.00192    0.00120    0.04444
  3 Cu    0.00158    0.00117    0.04595
  4 Cu    0.00322   -0.01587   -0.02592
  5 Cu    0.00183   -0.00341   -0.00166
  6 Cu   -0.01224   -0.02460   -0.01308
  7 Cu   -0.00661   -0.01328   -0.00212
  8 Cu    0.00358    0.00329    0.00139
  9 Cu    0.00290    0.00397   -0.00338
 10 Cu   -0.00532    0.00201   -0.00463
 11 Cu    0.00463    0.00065    0.01636
 12 Cu   -0.00153    0.01006    0.00095
 13 Cu    0.00539    0.00135    0.00395
 14 Cu    0.01805   -0.00476    0.01843
 15 Cu   -0.01153    0.00521    0.01613
 16 Cu   -0.00081   -0.00104    0.04880
 17 Cu    0.00051    0.00129    0.03765
 18 Cu    0.00136    0.00101    0.03670
 19 Cu   -0.00175    0.00127    0.04502
 20 Cu   -0.01260   -0.02884   -0.01255
 21 Cu   -0.00511   -0.01394   -0.00366
 22 Cu   -0.01610   -0.00700   -0.02422
 23 Cu   -0.00062   -0.00028   -0.00310
 24 Cu    0.00365   -0.00226    0.00033
 25 Cu    0.00077    0.00360   -0.00360
 26 Cu   -0.00022   -0.00257   -0.00235
 27 Cu   -0.00150   -0.00034    0.01193
 28 Cu    0.00424    0.02428    0.01918
 29 Cu    0.00679   -0.00259    0.00560
 30 Cu   -0.00131    0.00126    0.04876
 31 Cu   -0.00085    0.00062    0.03751
 32 Cu   -0.00970   -0.00346   -0.02043
 33 Cu   -0.00943   -0.01602   -0.03803
 34 Cu    0.00426    0.00858    0.01978
 35 Cu   -0.00395   -0.00129    0.01739
 36 Cu   -0.00923   -0.00590    0.03296
 37 Cu    0.02636   -0.02738   -0.11917
 38 Cu    0.00154    0.00076    0.04370
 39 Cu    0.00282    0.00112    0.04748
 40 Cu   -0.01010   -0.01001   -0.04208
 41 Cu    0.00473   -0.01333   -0.02614
 42 Cu    0.00673   -0.01166   -0.02180
 43 Cu    0.00203    0.00059   -0.00405
 44 Cu   -0.00090    0.00692    0.00109
 45 Cu    0.00458    0.00532    0.01177
 46 Cu    0.00003   -0.00423    0.00447
 47 Cu   -0.00548    0.02225    0.01937
 48 H    -0.03349   -0.21837   -0.42501
 49 H     0.47937   -0.34374    0.94531
 50 H    -0.35001   -0.02861   -0.21155
 51 H     0.02345   -0.01319    0.00275
 52 H     0.00082   -0.00934    0.00763
 53 H    -0.04134    0.05727   -0.04047
 54 H    -0.00368    0.01404   -0.01700
 55 H     0.11863   -0.03844   -0.03155
 56 H     0.09390    0.03722   -0.02375
 57 H    -0.01814    0.03964    0.00636
 58 H     0.00662    0.01649   -0.00897
 59 H    -0.00579    0.00457   -0.01164
 60 H     0.01793    0.01275    0.00151
 61 H     0.00227   -0.00407    0.00265
 62 H     0.00376    0.08090    0.00807
 63 H     0.02294    0.00973   -0.01515
 64 H     0.00010    0.00144   -0.00908
 65 H    -0.00533   -0.00292   -0.01160
 66 O    -0.31635    0.29529   -0.52253
 67 O     0.02285   -0.05192   -0.00636
 68 O    -0.12103    0.16905   -0.00425
 69 O     0.09262   -0.00408   -0.01942
 70 O    -0.01002    0.05290   -0.00902
 71 O    -0.01513    0.02293    0.00951
 72 O     0.02811    0.05690   -0.01917
 73 O    -0.00610    0.00485   -0.00722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152191    1.464754   14.199776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440555    3.682241   14.191650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730883    1.465509   14.203238    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014250    3.683701   14.201676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288426    4.402074   16.343075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008825    2.186283   16.335617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714947    4.414636   16.288178    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433472    2.181938   16.308835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917035   14.200485    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014043    8.136327   14.200944    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294217    5.904240   14.206613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577582    8.140763   14.192916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577345    6.636999   16.291752    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287734    8.854018   16.325215    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006555    6.636695   16.323856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296078    1.456948   14.205764    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577663    3.686159   14.195079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149149    4.413760   16.282091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566946    2.193746   16.338029    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157555    5.914263   14.191397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441206    8.135785   14.191155    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718016    8.863928   16.289127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432348    6.636734   16.312698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146728    8.861947   16.284250    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315371    1.768244   19.623228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189892    2.644916   18.383711    ( 0.0000,  0.0000,  0.0000)
  50 H      6.303182    2.401525   20.030949    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026681    4.583353   19.651734    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180256    4.504135   18.549643    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790966    3.968371   19.676677    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379129    4.852298   18.524763    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734374    1.477923   20.104213    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668010    3.123623   20.123096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350333    6.143476   19.661705    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356828    7.039585   18.544428    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149107    6.813368   20.077592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032651    8.998281   19.645783    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190835    8.931462   18.546716    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809310    8.421755   19.690970    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367173    9.319901   18.531434    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690709    5.902726   20.065276    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637173    7.604499   20.075181    ( 0.0000,  0.0000,  0.0000)
  66 O      7.411746    2.568072   19.456995    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041753    4.521065   19.562217    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344263    0.367268   19.551138    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203188    2.313243   20.466167    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485417    6.987717   19.558919    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049394    8.928536   19.559098    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335966    4.807426   19.546027    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139369    6.759647   20.451439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:35  -5.93   +inf  -269.765143    2             
iter:   2  23:54:40  -6.88  -4.42  -269.765034    2             
iter:   3  23:55:45  -7.06  -4.64  -269.765020    2             
iter:   4  23:56:51  -6.95  -4.78  -269.765003    2             
iter:   5  23:57:56  -7.69  -5.23  -269.764996    2             

Converged after 5 iterations.

Dipole moment: (45.924301, -8.456139, 0.843203) |e|*Ang

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

Kinetic:       -621.369779
Potential:     +465.433908
External:        +0.000000
XC:            -124.525536
Entropy (-ST):   -0.522608
Local:          +10.957715
--------------------------
Free energy:   -270.026300
Extrapolated:  -269.764996

Fermi level: -1.63247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91213    0.23562
  0   296     -1.89570    0.23323
  0   297     -1.73768    0.18530
  0   298     -1.35523    0.01471

  1   295     -1.95368    0.24032
  1   296     -1.93124    0.23800
  1   297     -1.86045    0.22680
  1   298     -1.72248    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00038    0.03664
  1 Cu    0.00145    0.00067    0.04534
  2 Cu    0.00179    0.00094    0.04386
  3 Cu    0.00150    0.00112    0.04532
  4 Cu    0.00316   -0.01582   -0.02627
  5 Cu    0.00166   -0.00327   -0.00191
  6 Cu   -0.01195   -0.02461   -0.01331
  7 Cu   -0.00638   -0.01324   -0.00251
  8 Cu    0.00328    0.00364    0.00226
  9 Cu    0.00258    0.00348   -0.00247
 10 Cu   -0.00547    0.00227   -0.00336
 11 Cu    0.00500    0.00006    0.01771
 12 Cu   -0.00268    0.01036    0.00051
 13 Cu    0.00477    0.00208    0.00374
 14 Cu    0.01919   -0.00547    0.02019
 15 Cu   -0.01011    0.00548    0.01624
 16 Cu   -0.00071   -0.00081    0.04828
 17 Cu    0.00045    0.00132    0.03692
 18 Cu    0.00144    0.00119    0.03611
 19 Cu   -0.00158    0.00129    0.04432
 20 Cu   -0.01232   -0.02888   -0.01329
 21 Cu   -0.00491   -0.01396   -0.00445
 22 Cu   -0.01614   -0.00705   -0.02481
 23 Cu   -0.00062   -0.00054   -0.00236
 24 Cu    0.00406   -0.00175    0.00120
 25 Cu    0.00119    0.00348   -0.00291
 26 Cu   -0.00025   -0.00218   -0.00168
 27 Cu   -0.00181   -0.00132    0.01284
 28 Cu    0.00296    0.02466    0.01947
 29 Cu    0.00662   -0.00302    0.00687
 30 Cu   -0.00121    0.00100    0.04825
 31 Cu   -0.00092    0.00062    0.03712
 32 Cu   -0.00976   -0.00338   -0.02068
 33 Cu   -0.00967   -0.01599   -0.03809
 34 Cu    0.00469    0.00902    0.02128
 35 Cu   -0.00398   -0.00205    0.01899
 36 Cu   -0.00946   -0.00547    0.03367
 37 Cu    0.02612   -0.02779   -0.12305
 38 Cu    0.00137    0.00099    0.04317
 39 Cu    0.00271    0.00117    0.04672
 40 Cu   -0.01046   -0.01002   -0.04275
 41 Cu    0.00481   -0.01328   -0.02688
 42 Cu    0.00657   -0.01178   -0.02247
 43 Cu    0.00162    0.00034   -0.00342
 44 Cu   -0.00128    0.00756    0.00198
 45 Cu    0.00511    0.00580    0.01227
 46 Cu    0.00052   -0.00422    0.00548
 47 Cu   -0.00474    0.02194    0.01898
 48 H    -0.03625   -0.21372   -0.42010
 49 H     0.47629   -0.34072    0.94083
 50 H    -0.35222   -0.02997   -0.20736
 51 H     0.02384   -0.01320    0.00249
 52 H     0.00088   -0.00921    0.00668
 53 H    -0.03919    0.05911   -0.04026
 54 H    -0.00372    0.01436   -0.01780
 55 H     0.11723   -0.03744   -0.03164
 56 H     0.09264    0.03596   -0.02377
 57 H    -0.01819    0.03989    0.00606
 58 H     0.00670    0.01664   -0.00939
 59 H    -0.00589    0.00454   -0.01150
 60 H     0.01839    0.01277    0.00142
 61 H     0.00240   -0.00434    0.00226
 62 H     0.00251    0.08095    0.00783
 63 H     0.02194    0.01055   -0.01605
 64 H     0.00022    0.00120   -0.00922
 65 H    -0.00532   -0.00283   -0.01173
 66 O    -0.31330    0.27001   -0.52133
 67 O     0.02311   -0.04901   -0.00729
 68 O    -0.12852    0.17311   -0.00505
 69 O     0.09262   -0.00409   -0.01890
 70 O    -0.00864    0.05126   -0.00962
 71 O    -0.01391    0.02046    0.00817
 72 O     0.02518    0.05557   -0.02098
 73 O    -0.00492    0.00421   -0.00592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152174    1.464774   14.199802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440553    3.682248   14.191641    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730888    1.465520   14.203236    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014261    3.683705   14.201697    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288435    4.402068   16.343120    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008841    2.186295   16.335643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714960    4.414644   16.288171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433472    2.181953   16.308824    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917043   14.200475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014047    8.136333   14.200938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294220    5.904236   14.206617    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577582    8.140771   14.192908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577343    6.637008   16.291742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287738    8.854042   16.325208    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006564    6.636696   16.323846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296090    1.456967   14.205789    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577660    3.686156   14.195095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149150    4.413770   16.282097    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566907    2.193785   16.338124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157556    5.914267   14.191389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441206    8.135798   14.191146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718020    8.863941   16.289115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432350    6.636742   16.312689    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146724    8.861975   16.284239    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315281    1.767983   19.622925    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190042    2.644669   18.383589    ( 0.0000,  0.0000,  0.0000)
  50 H      6.303309    2.401514   20.030660    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026694    4.583363   19.651748    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180251    4.504165   18.549687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790851    3.968336   19.676645    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379113    4.852258   18.524770    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734507    1.477945   20.104257    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668131    3.123612   20.123152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350318    6.143467   19.661724    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356841    7.039555   18.544444    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149068    6.813359   20.077620    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032664    8.998270   19.645787    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190846    8.931464   18.546750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809327    8.421794   19.690991    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367170    9.319879   18.531447    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690687    5.902725   20.065285    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637166    7.604521   20.075179    ( 0.0000,  0.0000,  0.0000)
  66 O      7.411447    2.568480   19.456794    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041762    4.521107   19.562198    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344173    0.367368   19.551121    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203224    2.313240   20.466240    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485428    6.987739   19.558903    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049367    8.928504   19.559095    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335972    4.807421   19.545988    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139355    6.759660   20.451440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:42  -6.37   +inf  -269.765678    3             
iter:   2  00:01:48  -7.36  -4.52  -269.765609    2             
iter:   3  00:02:53  -7.33  -4.79  -269.765592    2             
iter:   4  00:03:58  -7.84  -4.94  -269.765581    2             

Converged after 4 iterations.

Dipole moment: (45.918352, -8.453186, 0.843611) |e|*Ang

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

Kinetic:       -621.339887
Potential:     +465.406070
External:        +0.000000
XC:            -124.527667
Entropy (-ST):   -0.522609
Local:          +10.957207
--------------------------
Free energy:   -270.026885
Extrapolated:  -269.765581

Fermi level: -1.63217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91183    0.23562
  0   296     -1.89542    0.23323
  0   297     -1.73740    0.18530
  0   298     -1.35493    0.01471

  1   295     -1.95337    0.24032
  1   296     -1.93096    0.23801
  1   297     -1.86014    0.22679
  1   298     -1.72218    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00149   -0.00076    0.03652
  1 Cu    0.00125    0.00059    0.04523
  2 Cu    0.00198    0.00064    0.04380
  3 Cu    0.00160    0.00106    0.04531
  4 Cu    0.00320   -0.01557   -0.02645
  5 Cu    0.00161   -0.00362   -0.00224
  6 Cu   -0.01199   -0.02444   -0.01315
  7 Cu   -0.00638   -0.01354   -0.00265
  8 Cu    0.00292    0.00352    0.00202
  9 Cu    0.00246    0.00359   -0.00305
 10 Cu   -0.00539    0.00229   -0.00410
 11 Cu    0.00523    0.00022    0.01687
 12 Cu   -0.00180    0.00941    0.00111
 13 Cu    0.00592    0.00180    0.00426
 14 Cu    0.01888   -0.00580    0.01970
 15 Cu   -0.01153    0.00522    0.01639
 16 Cu   -0.00086   -0.00045    0.04828
 17 Cu    0.00052    0.00141    0.03704
 18 Cu    0.00134    0.00155    0.03612
 19 Cu   -0.00182    0.00134    0.04438
 20 Cu   -0.01247   -0.02906   -0.01347
 21 Cu   -0.00505   -0.01363   -0.00448
 22 Cu   -0.01612   -0.00679   -0.02485
 23 Cu   -0.00048   -0.00061   -0.00343
 24 Cu    0.00435   -0.00193    0.00030
 25 Cu    0.00110    0.00343   -0.00371
 26 Cu   -0.00036   -0.00206   -0.00206
 27 Cu   -0.00189   -0.00070    0.01261
 28 Cu    0.00413    0.02520    0.01929
 29 Cu    0.00720   -0.00280    0.00639
 30 Cu   -0.00133    0.00068    0.04818
 31 Cu   -0.00080    0.00053    0.03705
 32 Cu   -0.00970   -0.00363   -0.02056
 33 Cu   -0.00965   -0.01586   -0.03811
 34 Cu    0.00496    0.00886    0.02100
 35 Cu   -0.00410   -0.00204    0.01861
 36 Cu   -0.01009   -0.00663    0.03346
 37 Cu    0.02646   -0.02802   -0.12275
 38 Cu    0.00161    0.00132    0.04316
 39 Cu    0.00288    0.00119    0.04676
 40 Cu   -0.01025   -0.01018   -0.04311
 41 Cu    0.00476   -0.01354   -0.02731
 42 Cu    0.00669   -0.01138   -0.02276
 43 Cu    0.00156    0.00032   -0.00424
 44 Cu   -0.00148    0.00738    0.00103
 45 Cu    0.00500    0.00616    0.01253
 46 Cu   -0.00000   -0.00414    0.00511
 47 Cu   -0.00585    0.02272    0.01890
 48 H    -0.04759   -0.19941   -0.42328
 49 H     0.47308   -0.33770    0.93728
 50 H    -0.35151   -0.02742   -0.20904
 51 H     0.02394   -0.01311    0.00231
 52 H     0.00129   -0.00919    0.00508
 53 H    -0.03852    0.06197   -0.04132
 54 H    -0.00366    0.01442   -0.01929
 55 H     0.11614   -0.03800   -0.03173
 56 H     0.09204    0.03654   -0.02400
 57 H    -0.01846    0.04027    0.00580
 58 H     0.00652    0.01661   -0.01039
 59 H    -0.00600    0.00458   -0.01162
 60 H     0.01829    0.01286    0.00137
 61 H     0.00235   -0.00429    0.00147
 62 H     0.00229    0.08065    0.00784
 63 H     0.02237    0.01041   -0.01787
 64 H     0.00023    0.00124   -0.00931
 65 H    -0.00542   -0.00285   -0.01180
 66 O    -0.31650    0.26384   -0.52663
 67 O     0.02347   -0.04890   -0.00657
 68 O    -0.12855    0.17401   -0.00298
 69 O     0.08469   -0.00508   -0.01883
 70 O    -0.00827    0.05096   -0.00916
 71 O    -0.01506    0.02065    0.00888
 72 O     0.02533    0.05678   -0.02069
 73 O    -0.00386    0.00424   -0.00576

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu H  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     1.152150    1.464805   14.199840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440549    3.682259   14.191628    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730895    1.465537   14.203233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014277    3.683711   14.201727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288450    4.402058   16.343189    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008866    2.186313   16.335683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714981    4.414656   16.288161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433471    2.181976   16.308809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917054   14.200460    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014054    8.136342   14.200929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294224    5.904230   14.206623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577581    8.140782   14.192895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577341    6.637022   16.291727    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287746    8.854078   16.325197    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006577    6.636696   16.323831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296110    1.456996   14.205828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577656    3.686151   14.195119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149150    4.413785   16.282106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566850    2.193842   16.338267    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157557    5.914273   14.191377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441206    8.135818   14.191133    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718025    8.863961   16.289098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432353    6.636755   16.312674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146716    8.862019   16.284222    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315136    1.767603   19.622469    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190267    2.644298   18.383404    ( 0.0000,  0.0000,  0.0000)
  50 H      6.303500    2.401500   20.030225    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026714    4.583378   19.651768    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180245    4.504211   18.549751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790678    3.968286   19.676596    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379090    4.852198   18.524779    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734706    1.477976   20.104322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668312    3.123594   20.123234    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350296    6.143454   19.661751    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356860    7.039510   18.544467    ( 0.0000,  0.0000,  0.0000)
  59 H      6.149009    6.813347   20.077663    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032683    8.998254   19.645792    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190863    8.931466   18.546800    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809352    8.421852   19.691024    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367166    9.319848   18.531464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690654    5.902723   20.065298    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637155    7.604553   20.075175    ( 0.0000,  0.0000,  0.0000)
  66 O      7.410995    2.569079   19.456487    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041776    4.521172   19.562169    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344034    0.367520   19.551098    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203272    2.313235   20.466350    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485445    6.987773   19.558880    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049326    8.928456   19.559092    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335979    4.807415   19.545930    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139336    6.759680   20.451441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:04  -6.28   +inf  -269.766628    2             
iter:   2  00:10:09  -6.33  -4.16  -269.766498    2             
iter:   3  00:11:14  -7.17  -4.25  -269.766438    2             
iter:   4  00:12:20  -7.74  -4.96  -269.766421    2             

Converged after 4 iterations.

Dipole moment: (45.911093, -8.448283, 0.843347) |e|*Ang

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

Kinetic:       -621.399067
Potential:     +465.456623
External:        +0.000000
XC:            -124.519601
Entropy (-ST):   -0.522604
Local:          +10.956927
--------------------------
Free energy:   -270.027723
Extrapolated:  -269.766421

Fermi level: -1.63228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91198    0.23563
  0   296     -1.89552    0.23323
  0   297     -1.73751    0.18530
  0   298     -1.35504    0.01471

  1   295     -1.95347    0.24032
  1   296     -1.93109    0.23801
  1   297     -1.86030    0.22681
  1   298     -1.72228    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00153   -0.00080    0.03658
  1 Cu    0.00134    0.00061    0.04531
  2 Cu    0.00188    0.00058    0.04386
  3 Cu    0.00156    0.00107    0.04536
  4 Cu    0.00319   -0.01565   -0.02629
  5 Cu    0.00153   -0.00349   -0.00196
  6 Cu   -0.01187   -0.02452   -0.01294
  7 Cu   -0.00627   -0.01349   -0.00244
  8 Cu    0.00330    0.00339    0.00210
  9 Cu    0.00252    0.00339   -0.00210
 10 Cu   -0.00552    0.00219   -0.00296
 11 Cu    0.00511   -0.00004    0.01785
 12 Cu   -0.00268    0.01073   -0.00004
 13 Cu    0.00442    0.00160    0.00387
 14 Cu    0.01886   -0.00581    0.02058
 15 Cu   -0.01066    0.00527    0.01719
 16 Cu   -0.00080   -0.00042    0.04831
 17 Cu    0.00046    0.00143    0.03699
 18 Cu    0.00140    0.00156    0.03611
 19 Cu   -0.00170    0.00135    0.04429
 20 Cu   -0.01231   -0.02901   -0.01350
 21 Cu   -0.00491   -0.01371   -0.00454
 22 Cu   -0.01612   -0.00685   -0.02478
 23 Cu   -0.00056   -0.00062   -0.00229
 24 Cu    0.00426   -0.00171    0.00137
 25 Cu    0.00127    0.00349   -0.00279
 26 Cu   -0.00026   -0.00216   -0.00149
 27 Cu   -0.00179   -0.00101    0.01332
 28 Cu    0.00338    0.02472    0.02006
 29 Cu    0.00683   -0.00278    0.00734
 30 Cu   -0.00127    0.00062    0.04825
 31 Cu   -0.00086    0.00055    0.03718
 32 Cu   -0.00972   -0.00356   -0.02035
 33 Cu   -0.00976   -0.01592   -0.03782
 34 Cu    0.00468    0.00876    0.02139
 35 Cu   -0.00402   -0.00201    0.01921
 36 Cu   -0.00942   -0.00596    0.03359
 37 Cu    0.02744   -0.02911   -0.12581
 38 Cu    0.00149    0.00135    0.04319
 39 Cu    0.00282    0.00122    0.04665
 40 Cu   -0.01042   -0.01010   -0.04305
 41 Cu    0.00477   -0.01338   -0.02729
 42 Cu    0.00656   -0.01149   -0.02278
 43 Cu    0.00145    0.00031   -0.00327
 44 Cu   -0.00151    0.00760    0.00216
 45 Cu    0.00510    0.00603    0.01308
 46 Cu    0.00025   -0.00410    0.00593
 47 Cu   -0.00525    0.02223    0.01970
 48 H    -0.06266   -0.17910   -0.42511
 49 H     0.46834   -0.33371    0.93116
 50 H    -0.35336   -0.02552   -0.20816
 51 H     0.02390   -0.01309    0.00219
 52 H     0.00153   -0.00903    0.00251
 53 H    -0.03595    0.06653   -0.04205
 54 H    -0.00334    0.01465   -0.02136
 55 H     0.11465   -0.03813   -0.03134
 56 H     0.09103    0.03635   -0.02379
 57 H    -0.01857    0.04088    0.00564
 58 H     0.00633    0.01679   -0.01188
 59 H    -0.00583    0.00483   -0.01172
 60 H     0.01806    0.01318    0.00149
 61 H     0.00241   -0.00438    0.00013
 62 H     0.00108    0.08043    0.00809
 63 H     0.02241    0.01069   -0.02030
 64 H     0.00016    0.00126   -0.00937
 65 H    -0.00552   -0.00276   -0.01188
 66 O    -0.29707    0.23087   -0.52070
 67 O     0.02272   -0.04747   -0.00506
 68 O    -0.13388    0.17915   -0.00139
 69 O     0.08508   -0.00676   -0.01852
 70 O    -0.00699    0.05022   -0.00822
 71 O    -0.01452    0.01964    0.00894
 72 O     0.02276    0.05338   -0.01857
 73 O    -0.00325    0.00405   -0.00527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152116    1.464845   14.199892    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440543    3.682273   14.191611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730905    1.465559   14.203230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014299    3.683720   14.201769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288468    4.402046   16.343279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008898    2.186337   16.335736    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715009    4.414671   16.288148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433471    2.182007   16.308790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917069   14.200439    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014064    8.136354   14.200918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294230    5.904222   14.206631    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577580    8.140798   14.192877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577338    6.637041   16.291707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287755    8.854126   16.325184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006595    6.636697   16.323812    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296136    1.457034   14.205881    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577650    3.686145   14.195152    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149150    4.413805   16.282119    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566773    2.193918   16.338455    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157558    5.914282   14.191362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441205    8.135844   14.191115    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718032    8.863988   16.289076    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432357    6.636772   16.312655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146707    8.862078   16.284200    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314922    1.767119   19.621855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190566    2.643806   18.383154    ( 0.0000,  0.0000,  0.0000)
  50 H      6.303753    2.401483   20.029642    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026740    4.583399   19.651794    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180237    4.504273   18.549834    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790449    3.968226   19.676529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379059    4.852118   18.524789    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734970    1.478018   20.104409    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668552    3.123571   20.123344    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350266    6.143438   19.661788    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356885    7.039451   18.544497    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148930    6.813330   20.077720    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032708    8.998232   19.645800    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190885    8.931469   18.546866    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809384    8.421930   19.691067    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367160    9.319806   18.531483    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690610    5.902721   20.065316    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637140    7.604597   20.075170    ( 0.0000,  0.0000,  0.0000)
  66 O      7.410403    2.569848   19.456075    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041794    4.521261   19.562133    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343841    0.367730   19.551070    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203332    2.313226   20.466499    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485470    6.987817   19.558848    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049271    8.928389   19.559088    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335986    4.807404   19.545853    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139311    6.759706   20.451444    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:32  -6.08   +inf  -269.767609    3             
iter:   2  00:19:37  -6.52  -4.23  -269.767561    2             
iter:   3  00:20:42  -7.26  -4.35  -269.767483    2             
iter:   4  00:21:47  -7.64  -4.79  -269.767467    2             

Converged after 4 iterations.

Dipole moment: (45.900401, -8.441355, 0.843714) |e|*Ang

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

Kinetic:       -621.346758
Potential:     +465.406786
External:        +0.000000
XC:            -124.523097
Entropy (-ST):   -0.522603
Local:          +10.956903
--------------------------
Free energy:   -270.028768
Extrapolated:  -269.767467

Fermi level: -1.63195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91162    0.23563
  0   296     -1.89520    0.23323
  0   297     -1.73719    0.18531
  0   298     -1.35472    0.01471

  1   295     -1.95311    0.24032
  1   296     -1.93076    0.23801
  1   297     -1.85999    0.22681
  1   298     -1.72195    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00072    0.03667
  1 Cu    0.00130    0.00060    0.04532
  2 Cu    0.00193    0.00063    0.04394
  3 Cu    0.00155    0.00107    0.04546
  4 Cu    0.00328   -0.01552   -0.02616
  5 Cu    0.00156   -0.00354   -0.00199
  6 Cu   -0.01199   -0.02444   -0.01281
  7 Cu   -0.00629   -0.01352   -0.00232
  8 Cu    0.00337    0.00315    0.00166
  9 Cu    0.00262    0.00363   -0.00261
 10 Cu   -0.00556    0.00208   -0.00368
 11 Cu    0.00499    0.00018    0.01695
 12 Cu   -0.00211    0.01025    0.00044
 13 Cu    0.00529    0.00162    0.00414
 14 Cu    0.01877   -0.00585    0.02002
 15 Cu   -0.01167    0.00522    0.01718
 16 Cu   -0.00081   -0.00045    0.04839
 17 Cu    0.00051    0.00140    0.03713
 18 Cu    0.00134    0.00155    0.03627
 19 Cu   -0.00177    0.00134    0.04450
 20 Cu   -0.01244   -0.02912   -0.01330
 21 Cu   -0.00499   -0.01365   -0.00416
 22 Cu   -0.01611   -0.00681   -0.02456
 23 Cu   -0.00057   -0.00058   -0.00302
 24 Cu    0.00434   -0.00197    0.00075
 25 Cu    0.00113    0.00368   -0.00346
 26 Cu   -0.00032   -0.00230   -0.00169
 27 Cu   -0.00180   -0.00092    0.01292
 28 Cu    0.00399    0.02505    0.01980
 29 Cu    0.00709   -0.00271    0.00674
 30 Cu   -0.00129    0.00065    0.04836
 31 Cu   -0.00081    0.00054    0.03712
 32 Cu   -0.00973   -0.00360   -0.02030
 33 Cu   -0.00972   -0.01584   -0.03786
 34 Cu    0.00463    0.00845    0.02097
 35 Cu   -0.00401   -0.00181    0.01901
 36 Cu   -0.01008   -0.00665    0.03346
 37 Cu    0.02784   -0.02928   -0.12577
 38 Cu    0.00155    0.00132    0.04328
 39 Cu    0.00285    0.00118    0.04685
 40 Cu   -0.01027   -0.01020   -0.04301
 41 Cu    0.00474   -0.01346   -0.02715
 42 Cu    0.00664   -0.01134   -0.02265
 43 Cu    0.00157    0.00042   -0.00380
 44 Cu   -0.00155    0.00735    0.00162
 45 Cu    0.00502    0.00598    0.01277
 46 Cu   -0.00001   -0.00397    0.00527
 47 Cu   -0.00582    0.02246    0.01941
 48 H    -0.08300   -0.15129   -0.42810
 49 H     0.46204   -0.32787    0.92487
 50 H    -0.35314   -0.02200   -0.20919
 51 H     0.02406   -0.01305    0.00188
 52 H     0.00214   -0.00895   -0.00076
 53 H    -0.03348    0.07189   -0.04347
 54 H    -0.00323    0.01486   -0.02428
 55 H     0.11191   -0.03912   -0.03163
 56 H     0.08920    0.03707   -0.02434
 57 H    -0.01884    0.04158    0.00521
 58 H     0.00607    0.01686   -0.01381
 59 H    -0.00571    0.00500   -0.01200
 60 H     0.01783    0.01354    0.00146
 61 H     0.00235   -0.00445   -0.00154
 62 H    -0.00000    0.08018    0.00816
 63 H     0.02268    0.01089   -0.02343
 64 H     0.00024    0.00134   -0.00953
 65 H    -0.00562   -0.00287   -0.01202
 66 O    -0.28108    0.19743   -0.51956
 67 O     0.02310   -0.04694   -0.00207
 68 O    -0.13628    0.18188    0.00129
 69 O     0.08017   -0.00785   -0.01855
 70 O    -0.00563    0.04880   -0.00634
 71 O    -0.01442    0.01928    0.01047
 72 O     0.01970    0.05072   -0.01619
 73 O    -0.00256    0.00357   -0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152074    1.464896   14.199958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440536    3.682291   14.191590    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730918    1.465587   14.203226    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014327    3.683730   14.201822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288492    4.402031   16.343394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008939    2.186367   16.335803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715045    4.414689   16.288132    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433470    2.182045   16.308765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917087   14.200414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014076    8.136369   14.200903    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294237    5.904211   14.206641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577578    8.140818   14.192856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577333    6.637064   16.291683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287767    8.854186   16.325168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006618    6.636698   16.323788    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296169    1.457082   14.205948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577643    3.686136   14.195194    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149150    4.413829   16.282136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566678    2.194012   16.338693    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157559    5.914292   14.191343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441205    8.135878   14.191093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718041    8.864021   16.289048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432361    6.636793   16.312632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146694    8.862152   16.284173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314621    1.766551   19.621075    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190941    2.643191   18.382835    ( 0.0000,  0.0000,  0.0000)
  50 H      6.304069    2.401468   20.028906    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026774    4.583425   19.651827    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180228    4.504350   18.549933    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790165    3.968160   19.676442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379020    4.852019   18.524797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735298    1.478069   20.104517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668852    3.123542   20.123481    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350228    6.143419   19.661834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356916    7.039376   18.544530    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148832    6.813310   20.077791    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032739    8.998206   19.645809    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190913    8.931472   18.546945    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809423    8.422028   19.691122    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367154    9.319755   18.531502    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690556    5.902718   20.065337    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637121    7.604651   20.075163    ( 0.0000,  0.0000,  0.0000)
  66 O      7.409682    2.570761   19.455554    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041818    4.521374   19.562090    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343591    0.368004   19.551038    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203401    2.313212   20.466687    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485503    6.987871   19.558811    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049201    8.928304   19.559085    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335990    4.807388   19.545760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139281    6.759739   20.451448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:59  -6.09   +inf  -269.768767    3             
iter:   2  00:29:04  -7.06  -4.47  -269.768720    2             
iter:   3  00:30:10  -7.55  -4.59  -269.768690    2             

Converged after 3 iterations.

Dipole moment: (45.888251, -8.432474, 0.844444) |e|*Ang

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

Kinetic:       -621.441738
Potential:     +465.488655
External:        +0.000000
XC:            -124.511311
Entropy (-ST):   -0.522576
Local:          +10.956992
--------------------------
Free energy:   -270.029978
Extrapolated:  -269.768690

Fermi level: -1.63160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91111    0.23560
  0   296     -1.89483    0.23323
  0   297     -1.73682    0.18530
  0   298     -1.35441    0.01472

  1   295     -1.95266    0.24031
  1   296     -1.93040    0.23801
  1   297     -1.85949    0.22678
  1   298     -1.72159    0.17773


No gap

Forces in eV/Ang:
  0 Cu    0.00157   -0.00092    0.03646
  1 Cu    0.00136    0.00068    0.04525
  2 Cu    0.00181    0.00043    0.04386
  3 Cu    0.00156    0.00113    0.04537
  4 Cu    0.00331   -0.01541   -0.02639
  5 Cu    0.00143   -0.00339   -0.00212
  6 Cu   -0.01179   -0.02438   -0.01286
  7 Cu   -0.00614   -0.01343   -0.00253
  8 Cu    0.00384    0.00321   -0.00049
  9 Cu    0.00279    0.00355   -0.00334
 10 Cu   -0.00554    0.00236   -0.00427
 11 Cu    0.00484    0.00006    0.01607
 12 Cu   -0.00343    0.01187   -0.00363
 13 Cu    0.00330    0.00148    0.00097
 14 Cu    0.01857   -0.00584    0.01834
 15 Cu   -0.01038    0.00532    0.01531
 16 Cu   -0.00082   -0.00028    0.04833
 17 Cu    0.00041    0.00139    0.03692
 18 Cu    0.00142    0.00169    0.03609
 19 Cu   -0.00166    0.00127    0.04427
 20 Cu   -0.01225   -0.02926   -0.01385
 21 Cu   -0.00485   -0.01372   -0.00465
 22 Cu   -0.01612   -0.00688   -0.02491
 23 Cu   -0.00053   -0.00082   -0.00350
 24 Cu    0.00429   -0.00180   -0.00006
 25 Cu    0.00121    0.00338   -0.00429
 26 Cu   -0.00032   -0.00242   -0.00314
 27 Cu   -0.00177   -0.00116    0.01122
 28 Cu    0.00307    0.02414    0.01819
 29 Cu    0.00672   -0.00285    0.00537
 30 Cu   -0.00124    0.00043    0.04827
 31 Cu   -0.00088    0.00060    0.03721
 32 Cu   -0.00974   -0.00346   -0.02045
 33 Cu   -0.00992   -0.01577   -0.03790
 34 Cu    0.00407    0.00845    0.01909
 35 Cu   -0.00403   -0.00139    0.01729
 36 Cu   -0.00895   -0.00578    0.03061
 37 Cu    0.02920   -0.03069   -0.13344
 38 Cu    0.00149    0.00147    0.04319
 39 Cu    0.00283    0.00113    0.04664
 40 Cu   -0.01049   -0.01030   -0.04353
 41 Cu    0.00479   -0.01346   -0.02771
 42 Cu    0.00651   -0.01144   -0.02316
 43 Cu    0.00145    0.00015   -0.00467
 44 Cu   -0.00154    0.00739    0.00072
 45 Cu    0.00519    0.00598    0.01139
 46 Cu    0.00033   -0.00434    0.00394
 47 Cu   -0.00520    0.02179    0.01790
 48 H    -0.10441   -0.12221   -0.43040
 49 H     0.45386   -0.32108    0.91419
 50 H    -0.35640   -0.01872   -0.20812
 51 H     0.02397   -0.01288    0.00162
 52 H     0.00259   -0.00865   -0.00492
 53 H    -0.02966    0.07915   -0.04474
 54 H    -0.00271    0.01538   -0.02746
 55 H     0.10918   -0.03923   -0.03107
 56 H     0.08751    0.03651   -0.02401
 57 H    -0.01889    0.04243    0.00487
 58 H     0.00577    0.01709   -0.01621
 59 H    -0.00546    0.00536   -0.01224
 60 H     0.01730    0.01395    0.00158
 61 H     0.00230   -0.00465   -0.00378
 62 H    -0.00144    0.08001    0.00844
 63 H     0.02299    0.01105   -0.02697
 64 H     0.00017    0.00143   -0.00968
 65 H    -0.00580   -0.00285   -0.01215
 66 O    -0.25705    0.15214   -0.51005
 67 O     0.02195   -0.04444    0.00181
 68 O    -0.14250    0.18767    0.00599
 69 O     0.07884   -0.00990   -0.01820
 70 O    -0.00371    0.04764   -0.00323
 71 O    -0.01454    0.01749    0.01246
 72 O     0.01615    0.04685   -0.01143
 73 O    -0.00155    0.00335   -0.00392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152023    1.464958   14.200036    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440528    3.682313   14.191564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730933    1.465621   14.203220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014361    3.683742   14.201885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288519    4.402014   16.343528    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008986    2.186403   16.335881    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715088    4.414711   16.288111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433469    2.182091   16.308735    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917109   14.200382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014091    8.136388   14.200885    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294246    5.904198   14.206652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577576    8.140841   14.192829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577328    6.637092   16.291652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287781    8.854260   16.325146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006645    6.636699   16.323757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296210    1.457141   14.206028    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577634    3.686126   14.195244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149150    4.413858   16.282154    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566566    2.194124   16.338973    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157560    5.914304   14.191318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441203    8.135918   14.191065    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718052    8.864062   16.289013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432367    6.636818   16.312602    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146678    8.862242   16.284139    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314207    1.765924   19.620121    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191393    2.642453   18.382445    ( 0.0000,  0.0000,  0.0000)
  50 H      6.304446    2.401459   20.028012    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026815    4.583457   19.651866    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180218    4.504444   18.550044    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789826    3.968095   19.676334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378973    4.851900   18.524798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735688    1.478128   20.104648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669211    3.123508   20.123645    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350181    6.143399   19.661889    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356953    7.039288   18.544566    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148712    6.813287   20.077877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032777    8.998175   19.645820    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190947    8.931474   18.547036    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809467    8.422148   19.691189    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367147    9.319695   18.531516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690489    5.902714   20.065363    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637097    7.604717   20.075154    ( 0.0000,  0.0000,  0.0000)
  66 O      7.408849    2.571781   19.454928    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041845    4.521515   19.562046    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343275    0.368350   19.551007    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203477    2.313189   20.466917    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485548    6.987936   19.558772    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049117    8.928197   19.559083    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335989    4.807364   19.545656    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139246    6.759777   20.451455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:27  -5.25   +inf  -269.772988    3             
iter:   2  00:38:32  -4.93  -3.50  -269.771970    2             
iter:   3  00:39:37  -5.86  -3.56  -269.769985    2             
iter:   4  00:40:43  -7.01  -4.69  -269.770012    2             
iter:   5  00:41:48  -7.43  -4.82  -269.770013    2             

Converged after 5 iterations.

Dipole moment: (45.875021, -8.419912, 0.844176) |e|*Ang

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

Kinetic:       -621.442089
Potential:     +465.484781
External:        +0.000000
XC:            -124.509455
Entropy (-ST):   -0.522564
Local:          +10.958032
--------------------------
Free energy:   -270.031295
Extrapolated:  -269.770013

Fermi level: -1.63202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91156    0.23561
  0   296     -1.89524    0.23323
  0   297     -1.73725    0.18530
  0   298     -1.35484    0.01472

  1   295     -1.95307    0.24031
  1   296     -1.93085    0.23801
  1   297     -1.85982    0.22676
  1   298     -1.72202    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00154   -0.00099    0.03601
  1 Cu    0.00134    0.00073    0.04494
  2 Cu    0.00187    0.00040    0.04338
  3 Cu    0.00156    0.00118    0.04494
  4 Cu    0.00356   -0.01534   -0.02632
  5 Cu    0.00143   -0.00319   -0.00226
  6 Cu   -0.01194   -0.02425   -0.01280
  7 Cu   -0.00603   -0.01322   -0.00250
  8 Cu    0.00401    0.00322   -0.00093
  9 Cu    0.00285    0.00363   -0.00357
 10 Cu   -0.00558    0.00243   -0.00490
 11 Cu    0.00468    0.00023    0.01487
 12 Cu   -0.00317    0.01299   -0.00502
 13 Cu    0.00264    0.00103    0.00071
 14 Cu    0.01791   -0.00562    0.01757
 15 Cu   -0.01106    0.00528    0.01628
 16 Cu   -0.00084   -0.00025    0.04797
 17 Cu    0.00043    0.00131    0.03645
 18 Cu    0.00141    0.00174    0.03566
 19 Cu   -0.00172    0.00120    0.04383
 20 Cu   -0.01233   -0.02930   -0.01397
 21 Cu   -0.00474   -0.01394   -0.00462
 22 Cu   -0.01630   -0.00705   -0.02495
 23 Cu   -0.00045   -0.00090   -0.00385
 24 Cu    0.00444   -0.00181   -0.00039
 25 Cu    0.00128    0.00351   -0.00488
 26 Cu   -0.00038   -0.00248   -0.00312
 27 Cu   -0.00146   -0.00079    0.01125
 28 Cu    0.00339    0.02373    0.01873
 29 Cu    0.00679   -0.00229    0.00531
 30 Cu   -0.00128    0.00041    0.04784
 31 Cu   -0.00086    0.00066    0.03681
 32 Cu   -0.00984   -0.00329   -0.02052
 33 Cu   -0.01002   -0.01574   -0.03805
 34 Cu    0.00393    0.00826    0.01818
 35 Cu   -0.00390   -0.00108    0.01681
 36 Cu   -0.00879   -0.00582    0.03038
 37 Cu    0.03093   -0.03179   -0.13425
 38 Cu    0.00153    0.00150    0.04273
 39 Cu    0.00287    0.00106    0.04612
 40 Cu   -0.01051   -0.01029   -0.04382
 41 Cu    0.00490   -0.01347   -0.02799
 42 Cu    0.00658   -0.01153   -0.02343
 43 Cu    0.00132    0.00013   -0.00477
 44 Cu   -0.00162    0.00741    0.00067
 45 Cu    0.00475    0.00569    0.01162
 46 Cu    0.00004   -0.00377    0.00413
 47 Cu   -0.00509    0.02163    0.01916
 48 H    -0.12793   -0.08321   -0.42746
 49 H     0.44470   -0.31184    0.90650
 50 H    -0.35882   -0.01569   -0.20454
 51 H     0.02339   -0.01334    0.00178
 52 H     0.00306   -0.00891   -0.00948
 53 H    -0.02403    0.08576   -0.04496
 54 H    -0.00233    0.01585   -0.03061
 55 H     0.10390   -0.04027   -0.03139
 56 H     0.08372    0.03650   -0.02468
 57 H    -0.01869    0.04336    0.00472
 58 H     0.00546    0.01767   -0.01853
 59 H    -0.00445    0.00591   -0.01273
 60 H     0.01595    0.01506    0.00191
 61 H     0.00205   -0.00475   -0.00639
 62 H    -0.00328    0.07992    0.00879
 63 H     0.02324    0.01184   -0.03032
 64 H     0.00038    0.00183   -0.00954
 65 H    -0.00578   -0.00333   -0.01196
 66 O    -0.18681    0.08193   -0.48570
 67 O     0.02141   -0.04686    0.01098
 68 O    -0.14004    0.18790    0.00760
 69 O     0.09538   -0.00953   -0.01883
 70 O    -0.00266    0.04603    0.00188
 71 O    -0.01079    0.01879    0.01630
 72 O     0.01014    0.03518   -0.00182
 73 O    -0.00571    0.00259   -0.00361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151964    1.465031   14.200126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440519    3.682338   14.191532    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730950    1.465662   14.203213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014401    3.683757   14.201958    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288550    4.401998   16.343683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009039    2.186444   16.335971    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715138    4.414736   16.288085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433467    2.182146   16.308699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917134   14.200343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014109    8.136409   14.200862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294257    5.904182   14.206664    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577574    8.140869   14.192796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577323    6.637125   16.291614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287798    8.854345   16.325121    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006678    6.636700   16.323720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296257    1.457209   14.206122    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577624    3.686114   14.195302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149151    4.413892   16.282173    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566436    2.194254   16.339300    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157561    5.914318   14.191288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441202    8.135965   14.191031    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718065    8.864109   16.288971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432374    6.636848   16.312565    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146660    8.862349   16.284099    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313653    1.765277   19.618984    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191927    2.641593   18.381985    ( 0.0000,  0.0000,  0.0000)
  50 H      6.304880    2.401459   20.026957    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026863    4.583493   19.651911    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180207    4.504553   18.550161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789436    3.968041   19.676202    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378918    4.851761   18.524791    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736137    1.478193   20.104799    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669627    3.123468   20.123836    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350126    6.143380   19.661953    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356996    7.039187   18.544601    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148572    6.813261   20.077976    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032819    8.998140   19.645834    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190985    8.931476   18.547137    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809515    8.422293   19.691269    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367140    9.319626   18.531523    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690412    5.902710   20.065392    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637069    7.604793   20.075142    ( 0.0000,  0.0000,  0.0000)
  66 O      7.407973    2.572839   19.454211    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041876    4.521682   19.562009    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342892    0.368773   19.550980    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203579    2.313157   20.467189    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485604    6.988010   19.558734    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049020    8.928069   19.559089    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335976    4.807319   19.545549    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139203    6.759821   20.451464    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:56  -5.10   +inf  -269.775742    2             
iter:   2  00:48:01  -4.77  -3.41  -269.774339    2             
iter:   3  00:49:06  -5.69  -3.48  -269.771385    2             
iter:   4  00:50:12  -6.88  -4.65  -269.771415    2             
iter:   5  00:51:17  -7.00  -4.73  -269.771430    2             
iter:   6  00:52:23  -7.65  -4.71  -269.771423    2             

Converged after 6 iterations.

Dipole moment: (45.861048, -8.405071, 0.842879) |e|*Ang

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

Kinetic:       -621.535871
Potential:     +465.565739
External:        +0.000000
XC:            -124.498773
Entropy (-ST):   -0.522536
Local:          +10.958750
--------------------------
Free energy:   -270.032691
Extrapolated:  -269.771423

Fermi level: -1.63271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91237    0.23562
  0   296     -1.89593    0.23323
  0   297     -1.73794    0.18530
  0   298     -1.35560    0.01473

  1   295     -1.95380    0.24031
  1   296     -1.93161    0.23802
  1   297     -1.86068    0.22679
  1   298     -1.72277    0.17776


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00115    0.03623
  1 Cu    0.00136    0.00078    0.04553
  2 Cu    0.00191    0.00031    0.04364
  3 Cu    0.00157    0.00116    0.04527
  4 Cu    0.00387   -0.01544   -0.02499
  5 Cu    0.00137   -0.00284   -0.00097
  6 Cu   -0.01198   -0.02423   -0.01134
  7 Cu   -0.00577   -0.01287   -0.00106
  8 Cu    0.00465    0.00301    0.00029
  9 Cu    0.00296    0.00343   -0.00162
 10 Cu   -0.00582    0.00230   -0.00300
 11 Cu    0.00429    0.00015    0.01548
 12 Cu   -0.00350    0.01573   -0.00600
 13 Cu   -0.00027   -0.00028    0.00150
 14 Cu    0.01637   -0.00530    0.01905
 15 Cu   -0.01071    0.00472    0.01923
 16 Cu   -0.00094   -0.00009    0.04842
 17 Cu    0.00039    0.00131    0.03660
 18 Cu    0.00148    0.00191    0.03581
 19 Cu   -0.00178    0.00116    0.04390
 20 Cu   -0.01230   -0.02922   -0.01290
 21 Cu   -0.00442   -0.01434   -0.00352
 22 Cu   -0.01659   -0.00741   -0.02361
 23 Cu   -0.00042   -0.00108   -0.00167
 24 Cu    0.00448   -0.00155    0.00183
 25 Cu    0.00159    0.00377   -0.00328
 26 Cu   -0.00032   -0.00271   -0.00093
 27 Cu   -0.00077    0.00022    0.01366
 28 Cu    0.00327    0.02210    0.02131
 29 Cu    0.00648   -0.00103    0.00767
 30 Cu   -0.00133    0.00033    0.04822
 31 Cu   -0.00089    0.00070    0.03744
 32 Cu   -0.01002   -0.00299   -0.01910
 33 Cu   -0.01027   -0.01585   -0.03663
 34 Cu    0.00347    0.00787    0.01839
 35 Cu   -0.00360   -0.00066    0.01754
 36 Cu   -0.00723   -0.00497    0.03158
 37 Cu    0.03403   -0.03419   -0.13568
 38 Cu    0.00155    0.00162    0.04297
 39 Cu    0.00297    0.00105    0.04602
 40 Cu   -0.01071   -0.01013   -0.04282
 41 Cu    0.00507   -0.01329   -0.02711
 42 Cu    0.00656   -0.01180   -0.02258
 43 Cu    0.00099    0.00009   -0.00238
 44 Cu   -0.00172    0.00785    0.00339
 45 Cu    0.00384    0.00531    0.01482
 46 Cu   -0.00032   -0.00262    0.00706
 47 Cu   -0.00405    0.02073    0.02313
 48 H    -0.14919   -0.04752   -0.42366
 49 H     0.43418   -0.30154    0.89729
 50 H    -0.36267   -0.01235   -0.20033
 51 H     0.02264   -0.01358    0.00186
 52 H     0.00339   -0.00894   -0.01384
 53 H    -0.01833    0.09296   -0.04529
 54 H    -0.00175    0.01660   -0.03320
 55 H     0.09849   -0.04079   -0.03133
 56 H     0.08002    0.03563   -0.02484
 57 H    -0.01838    0.04442    0.00447
 58 H     0.00525    0.01833   -0.02047
 59 H    -0.00347    0.00655   -0.01324
 60 H     0.01422    0.01607    0.00213
 61 H     0.00162   -0.00500   -0.00897
 62 H    -0.00493    0.08005    0.00898
 63 H     0.02366    0.01232   -0.03330
 64 H     0.00053    0.00230   -0.00945
 65 H    -0.00584   -0.00379   -0.01182
 66 O    -0.12843    0.01998   -0.46715
 67 O     0.02030   -0.04769    0.01679
 68 O    -0.13981    0.18877    0.00696
 69 O     0.11084   -0.00924   -0.02003
 70 O    -0.00173    0.04492    0.00418
 71 O    -0.00770    0.01908    0.01694
 72 O     0.00527    0.02558    0.00478
 73 O    -0.00907    0.00205   -0.00311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151887    1.465125   14.200243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440507    3.682370   14.191492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730972    1.465714   14.203205    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014452    3.683775   14.202052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288590    4.401984   16.343877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009100    2.186494   16.336086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715201    4.414769   16.288051    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433465    2.182215   16.308658    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728202    5.917166   14.200295    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014134    8.136437   14.200835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294272    5.904161   14.206681    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577571    8.140904   14.192755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577317    6.637168   16.291568    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287819    8.854453   16.325092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006720    6.636703   16.323675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296317    1.457297   14.206242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577610    3.686098   14.195378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149156    4.413936   16.282198    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566278    2.194413   16.339715    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157562    5.914335   14.191253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441200    8.136028   14.190991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718080    8.864169   16.288921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432382    6.636888   16.312522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146638    8.862484   16.284053    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312845    1.764581   19.617514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.192612    2.640505   18.381396    ( 0.0000,  0.0000,  0.0000)
  50 H      6.305419    2.401476   20.025602    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026923    4.583538   19.651968    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180195    4.504693   18.550294    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788949    3.968003   19.676027    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378848    4.851587   18.524767    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736696    1.478271   20.104990    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670150    3.123415   20.124077    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350055    6.143362   19.662033    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357051    7.039061   18.544635    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148395    6.813230   20.078101    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032868    8.998099   19.645852    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191034    8.931476   18.547256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809570    8.422482   19.691372    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367134    9.319542   18.531516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690313    5.902706   20.065429    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637031    7.604889   20.075127    ( 0.0000,  0.0000,  0.0000)
  66 O      7.407031    2.573975   19.453328    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041914    4.521895   19.561985    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342388    0.369336   19.550952    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203745    2.313111   20.467541    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485681    6.988105   19.558698    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048903    8.927903   19.559105    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335942    4.807235   19.545439    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139140    6.759875   20.451478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:25  -5.55   +inf  -269.773077    3             
iter:   2  00:57:31  -6.80  -4.26  -269.773053    2             
iter:   3  00:58:36  -7.00  -4.33  -269.773024    2             
iter:   4  00:59:42  -6.06  -4.44  -269.773117    2             
iter:   5  01:00:47  -7.32  -4.65  -269.773066    2             
iter:   6  01:01:53  -6.82  -4.74  -269.773040    2             
iter:   7  01:02:58  -7.13  -4.84  -269.773027    2             
iter:   8  01:04:04  -7.78  -5.05  -269.773009    2             

Converged after 8 iterations.

Dipole moment: (45.844384, -8.384599, 0.843522) |e|*Ang

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

Kinetic:       -621.218503
Potential:     +465.277776
External:        +0.000000
XC:            -124.530292
Entropy (-ST):   -0.522605
Local:          +10.959312
--------------------------
Free energy:   -270.034311
Extrapolated:  -269.773009

Fermi level: -1.63195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91159    0.23562
  0   296     -1.89524    0.23324
  0   297     -1.73727    0.18535
  0   298     -1.35470    0.01471

  1   295     -1.95294    0.24030
  1   296     -1.93086    0.23802
  1   297     -1.86001    0.22681
  1   298     -1.72187    0.17770


No gap

Forces in eV/Ang:
  0 Cu    0.00162   -0.00057    0.03720
  1 Cu    0.00139    0.00071    0.04562
  2 Cu    0.00170    0.00072    0.04456
  3 Cu    0.00151    0.00129    0.04595
  4 Cu    0.00353   -0.01530   -0.02642
  5 Cu    0.00123   -0.00309   -0.00210
  6 Cu   -0.01196   -0.02441   -0.01261
  7 Cu   -0.00604   -0.01324   -0.00230
  8 Cu    0.00398    0.00294   -0.00023
  9 Cu    0.00297    0.00377   -0.00216
 10 Cu   -0.00568    0.00237   -0.00394
 11 Cu    0.00467    0.00028    0.01623
 12 Cu   -0.00359    0.01350   -0.00617
 13 Cu    0.00347    0.00150    0.00102
 14 Cu    0.01832   -0.00577    0.01785
 15 Cu   -0.01251    0.00603    0.01729
 16 Cu   -0.00071   -0.00061    0.04890
 17 Cu    0.00041    0.00137    0.03769
 18 Cu    0.00137    0.00131    0.03695
 19 Cu   -0.00154    0.00133    0.04523
 20 Cu   -0.01243   -0.02934   -0.01415
 21 Cu   -0.00500   -0.01373   -0.00433
 22 Cu   -0.01614   -0.00688   -0.02512
 23 Cu   -0.00041   -0.00063   -0.00281
 24 Cu    0.00430   -0.00194    0.00052
 25 Cu    0.00066    0.00363   -0.00395
 26 Cu   -0.00018   -0.00187   -0.00195
 27 Cu   -0.00167   -0.00123    0.01120
 28 Cu    0.00385    0.02508    0.01950
 29 Cu    0.00660   -0.00264    0.00532
 30 Cu   -0.00118    0.00065    0.04881
 31 Cu   -0.00086    0.00057    0.03751
 32 Cu   -0.00959   -0.00324   -0.02017
 33 Cu   -0.00990   -0.01599   -0.03803
 34 Cu    0.00399    0.00806    0.01964
 35 Cu   -0.00395   -0.00136    0.01911
 36 Cu   -0.00947   -0.00705    0.03023
 37 Cu    0.03268   -0.03350   -0.13851
 38 Cu    0.00143    0.00116    0.04387
 39 Cu    0.00271    0.00114    0.04778
 40 Cu   -0.01026   -0.01018   -0.04393
 41 Cu    0.00475   -0.01346   -0.02773
 42 Cu    0.00673   -0.01122   -0.02354
 43 Cu    0.00194    0.00034   -0.00390
 44 Cu   -0.00170    0.00723    0.00129
 45 Cu    0.00516    0.00583    0.01126
 46 Cu    0.00054   -0.00400    0.00356
 47 Cu   -0.00605    0.02250    0.01945
 48 H    -0.16851   -0.01355   -0.41858
 49 H     0.42080   -0.28870    0.88367
 50 H    -0.36622   -0.00811   -0.19679
 51 H     0.02286   -0.01388    0.00139
 52 H     0.00432   -0.00912   -0.01844
 53 H    -0.01330    0.09960   -0.04629
 54 H    -0.00145    0.01727   -0.03681
 55 H     0.09173   -0.04221   -0.03223
 56 H     0.07531    0.03559   -0.02601
 57 H    -0.01804    0.04505    0.00382
 58 H     0.00470    0.01874   -0.02296
 59 H    -0.00267    0.00701   -0.01408
 60 H     0.01292    0.01719    0.00227
 61 H     0.00145   -0.00515   -0.01127
 62 H    -0.00656    0.08061    0.00898
 63 H     0.02382    0.01311   -0.03667
 64 H     0.00070    0.00230   -0.00995
 65 H    -0.00601   -0.00419   -0.01203
 66 O    -0.08379   -0.03552   -0.45329
 67 O     0.02183   -0.04874    0.02304
 68 O    -0.14037    0.18774    0.01001
 69 O     0.12309   -0.00803   -0.02434
 70 O    -0.00092    0.04227    0.00910
 71 O    -0.00321    0.01972    0.02153
 72 O    -0.00085    0.01850    0.01021
 73 O    -0.01083    0.00102   -0.00275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151790    1.465245   14.200393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440492    3.682410   14.191443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731000    1.465781   14.203195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014517    3.683797   14.202174    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288639    4.401969   16.344119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009177    2.186556   16.336229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715283    4.414809   16.288006    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433458    2.182303   16.308607    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728203    5.917206   14.200234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014165    8.136472   14.200801    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294289    5.904134   14.206703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577567    8.140948   14.192704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577308    6.637221   16.291508    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287848    8.854593   16.325057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006774    6.636704   16.323615    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296395    1.457409   14.206397    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577593    3.686077   14.195478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149159    4.413989   16.282229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566083    2.194611   16.340239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157564    5.914356   14.191207    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441196    8.136106   14.190940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718100    8.864244   16.288855    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432393    6.636937   16.312463    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146607    8.862660   16.283995    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311690    1.763883   19.615638    ( 0.0000,  0.0000,  0.0000)
  49 H      7.193480    2.639150   18.380651    ( 0.0000,  0.0000,  0.0000)
  50 H      6.306076    2.401522   20.023882    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026999    4.583594   19.652039    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180182    4.504867   18.550437    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788353    3.967999   19.675798    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378761    4.851372   18.524718    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737376    1.478359   20.105227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670796    3.123348   20.124375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349965    6.143349   19.662134    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357119    7.038909   18.544665    ( 0.0000,  0.0000,  0.0000)
  59 H      6.148173    6.813194   20.078256    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032925    8.998052   19.645877    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191093    8.931473   18.547392    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809633    8.422731   19.691504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367130    9.319443   18.531487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690189    5.902700   20.065473    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636981    7.605007   20.075105    ( 0.0000,  0.0000,  0.0000)
  66 O      7.406080    2.575115   19.452255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041963    4.522163   19.561987    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341734    0.370074   19.550930    ( 0.0000,  0.0000,  0.0000)
  69 O      5.204007    2.313048   20.467982    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485786    6.988221   19.558673    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048769    8.927690   19.559140    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335872    4.807092   19.545333    ( 0.0000,  0.0000,  0.0000)
  73 O      5.139049    6.759940   20.451499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:56  -5.34   +inf  -269.776132    2             
iter:   2  01:07:01  -5.44  -3.72  -269.775629    2             
iter:   3  01:08:07  -6.28  -3.80  -269.775037    2             
iter:   4  01:09:12  -5.80  -4.47  -269.774931    2             
iter:   5  01:10:17  -7.18  -4.61  -269.774913    2             
iter:   6  01:11:23  -6.78  -4.63  -269.774923    2             
iter:   7  01:12:28  -7.28  -4.84  -269.774929    2             
iter:   8  01:13:34  -8.38  -5.04  -269.774935    2             

Converged after 8 iterations.

Dipole moment: (45.828875, -8.358934, 0.842190) |e|*Ang

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

Kinetic:       -621.450169
Potential:     +465.484458
External:        +0.000000
XC:            -124.507831
Entropy (-ST):   -0.522540
Local:          +10.959876
--------------------------
Free energy:   -270.036205
Extrapolated:  -269.774935

Fermi level: -1.63302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91274    0.23563
  0   296     -1.89624    0.23323
  0   297     -1.73829    0.18532
  0   298     -1.35589    0.01472

  1   295     -1.95402    0.24030
  1   296     -1.93201    0.23803
  1   297     -1.86103    0.22680
  1   298     -1.72303    0.17774


No gap

Forces in eV/Ang:
  0 Cu    0.00139   -0.00133    0.03655
  1 Cu    0.00121    0.00057    0.04583
  2 Cu    0.00209    0.00024    0.04406
  3 Cu    0.00155    0.00097    0.04565
  4 Cu    0.00409   -0.01550   -0.02494
  5 Cu    0.00110   -0.00273   -0.00110
  6 Cu   -0.01194   -0.02442   -0.01066
  7 Cu   -0.00555   -0.01280   -0.00075
  8 Cu    0.00501    0.00278   -0.00078
  9 Cu    0.00309    0.00332   -0.00075
 10 Cu   -0.00558    0.00237   -0.00260
 11 Cu    0.00440   -0.00016    0.01578
 12 Cu   -0.00388    0.01637   -0.00723
 13 Cu   -0.00037    0.00040    0.00177
 14 Cu    0.01678   -0.00610    0.02030
 15 Cu   -0.01104    0.00582    0.02022
 16 Cu   -0.00100   -0.00004    0.04881
 17 Cu    0.00059    0.00157    0.03696
 18 Cu    0.00129    0.00204    0.03602
 19 Cu   -0.00208    0.00139    0.04420
 20 Cu   -0.01226   -0.02911   -0.01319
 21 Cu   -0.00439   -0.01434   -0.00348
 22 Cu   -0.01655   -0.00743   -0.02346
 23 Cu   -0.00020   -0.00127   -0.00124
 24 Cu    0.00479   -0.00108    0.00201
 25 Cu    0.00181    0.00369   -0.00299
 26 Cu   -0.00046   -0.00254   -0.00072
 27 Cu   -0.00116   -0.00081    0.01364
 28 Cu    0.00300    0.02292    0.02177
 29 Cu    0.00708   -0.00137    0.00810
 30 Cu   -0.00136    0.00029    0.04865
 31 Cu   -0.00072    0.00046    0.03786
 32 Cu   -0.00993   -0.00288   -0.01872
 33 Cu   -0.01046   -0.01611   -0.03648
 34 Cu    0.00277    0.00753    0.01819
 35 Cu   -0.00376   -0.00027    0.01860
 36 Cu   -0.00812   -0.00589    0.03142
 37 Cu    0.03583   -0.03551   -0.14228
 38 Cu    0.00180    0.00169    0.04331
 39 Cu    0.00306    0.00126    0.04628
 40 Cu   -0.01060   -0.00989   -0.04349
 41 Cu    0.00494   -0.01298   -0.02781
 42 Cu    0.00652   -0.01154   -0.02333
 43 Cu    0.00060   -0.00004   -0.00202
 44 Cu   -0.00196    0.00812    0.00332
 45 Cu    0.00465    0.00593    0.01473
 46 Cu   -0.00046   -0.00304    0.00681
 47 Cu   -0.00476    0.02092    0.02338
 48 H    -0.18255    0.01326   -0.41112
 49 H     0.40704   -0.27523    0.86926
 50 H    -0.37074   -0.00426   -0.19082
 51 H     0.02215   -0.01422    0.00161
 52 H     0.00471   -0.00900   -0.02199
 53 H    -0.00840    0.10564   -0.04648
 54 H    -0.00082    0.01807   -0.03806
 55 H     0.08543   -0.04289   -0.03175
 56 H     0.07119    0.03408   -0.02539
 57 H    -0.01753    0.04612    0.00353
 58 H     0.00465    0.01933   -0.02419
 59 H    -0.00178    0.00776   -0.01454
 60 H     0.01049    0.01853    0.00264
 61 H     0.00079   -0.00545   -0.01347
 62 H    -0.00780    0.08213    0.00915
 63 H     0.02440    0.01362   -0.03836
 64 H     0.00067    0.00269   -0.00994
 65 H    -0.00637   -0.00458   -0.01196
 66 O    -0.04415   -0.08548   -0.43936
 67 O     0.02150   -0.04953    0.02597
 68 O    -0.14084    0.18675    0.00832
 69 O     0.13466   -0.00695   -0.02876
 70 O     0.00009    0.04074    0.00949
 71 O    -0.00021    0.02026    0.02084
 72 O    -0.00412    0.01321    0.01270
 73 O    -0.01244    0.00035   -0.00211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151667    1.465395   14.200583    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440474    3.682460   14.191386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731035    1.465864   14.203185    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014600    3.683824   14.202328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288698    4.401959   16.344416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009265    2.186630   16.336409    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715384    4.414857   16.287953    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433448    2.182415   16.308551    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728205    5.917255   14.200161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014205    8.136517   14.200761    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294313    5.904098   14.206734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577561    8.141004   14.192642    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577298    6.637286   16.291435    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287883    8.854767   16.325018    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006843    6.636705   16.323545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296492    1.457548   14.206594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577572    3.686051   14.195608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149165    4.414053   16.282270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565850    2.194850   16.340888    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157564    5.914381   14.191154    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441190    8.136206   14.190879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718125    8.864338   16.288776    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432407    6.636997   16.312394    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146567    8.862879   16.283930    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310094    1.763239   19.613291    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194565    2.637496   18.379720    ( 0.0000,  0.0000,  0.0000)
  50 H      6.306858    2.401614   20.021741    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027091    4.583661   19.652127    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180170    4.505082   18.550581    ( 0.0000,  0.0000,  0.0000)
  53 H      0.787634    3.968053   19.675504    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378654    4.851111   18.524635    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738184    1.478455   20.105514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671576    3.123260   20.124739    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349853    6.143346   19.662256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357203    7.038729   18.544686    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147900    6.813155   20.078443    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032986    8.998001   19.645909    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191163    8.931464   18.547543    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809701    8.423056   19.691671    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367131    9.319328   18.531426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690037    5.902694   20.065526    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636915    7.605152   20.075076    ( 0.0000,  0.0000,  0.0000)
  66 O      7.405200    2.576159   19.450970    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042024    4.522493   19.562026    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340897    0.371022   19.550911    ( 0.0000,  0.0000,  0.0000)
  69 O      5.204406    2.312965   20.468523    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485924    6.988362   19.558662    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048618    8.927423   19.559197    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335752    4.806872   19.545240    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138921    6.760016   20.451527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:25  -5.36   +inf  -269.777367    2             
iter:   2  01:16:31  -6.45  -4.11  -269.777304    2             
iter:   3  01:17:36  -6.90  -4.24  -269.777219    2             
iter:   4  01:18:41  -5.79  -4.34  -269.777257    2             
iter:   5  01:19:47  -6.74  -4.56  -269.777174    2             
iter:   6  01:20:52  -6.45  -4.77  -269.777183    2             
iter:   7  01:21:58  -7.62  -4.86  -269.777175    2             

Converged after 7 iterations.

Dipole moment: (45.814196, -8.325638, 0.841887) |e|*Ang

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

Kinetic:       -621.315110
Potential:     +465.363652
External:        +0.000000
XC:            -124.525292
Entropy (-ST):   -0.522543
Local:          +10.960847
--------------------------
Free energy:   -270.038447
Extrapolated:  -269.777175

Fermi level: -1.63295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91251    0.23561
  0   296     -1.89621    0.23323
  0   297     -1.73824    0.18533
  0   298     -1.35584    0.01473

  1   295     -1.95380    0.24029
  1   296     -1.93195    0.23803
  1   297     -1.86105    0.22682
  1   298     -1.72291    0.17772


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00051    0.03805
  1 Cu    0.00148    0.00061    0.04629
  2 Cu    0.00150    0.00070    0.04553
  3 Cu    0.00148    0.00126    0.04673
  4 Cu    0.00383   -0.01525   -0.02528
  5 Cu    0.00098   -0.00292   -0.00072
  6 Cu   -0.01202   -0.02450   -0.01108
  7 Cu   -0.00579   -0.01321   -0.00086
  8 Cu    0.00515    0.00176   -0.00202
  9 Cu    0.00331    0.00379   -0.00164
 10 Cu   -0.00616    0.00186   -0.00392
 11 Cu    0.00390    0.00039    0.01452
 12 Cu   -0.00456    0.01683   -0.00983
 13 Cu    0.00060    0.00015    0.00021
 14 Cu    0.01671   -0.00541    0.01895
 15 Cu   -0.01284    0.00546    0.01922
 16 Cu   -0.00065   -0.00059    0.04973
 17 Cu    0.00026    0.00154    0.03849
 18 Cu    0.00147    0.00126    0.03797
 19 Cu   -0.00130    0.00150    0.04635
 20 Cu   -0.01249   -0.02943   -0.01347
 21 Cu   -0.00495   -0.01364   -0.00310
 22 Cu   -0.01632   -0.00680   -0.02427
 23 Cu   -0.00047   -0.00024   -0.00248
 24 Cu    0.00407   -0.00195    0.00072
 25 Cu    0.00030    0.00435   -0.00452
 26 Cu    0.00016   -0.00167   -0.00143
 27 Cu   -0.00084    0.00003    0.01296
 28 Cu    0.00383    0.02350    0.02076
 29 Cu    0.00578   -0.00119    0.00646
 30 Cu   -0.00113    0.00051    0.04968
 31 Cu   -0.00092    0.00038    0.03830
 32 Cu   -0.00954   -0.00317   -0.01857
 33 Cu   -0.01007   -0.01629   -0.03670
 34 Cu    0.00319    0.00664    0.01764
 35 Cu   -0.00347   -0.00072    0.01824
 36 Cu   -0.00798   -0.00659    0.02964
 37 Cu    0.03784   -0.03802   -0.15132
 38 Cu    0.00127    0.00116    0.04469
 39 Cu    0.00262    0.00130    0.04893
 40 Cu   -0.01020   -0.00999   -0.04329
 41 Cu    0.00479   -0.01326   -0.02678
 42 Cu    0.00688   -0.01089   -0.02302
 43 Cu    0.00236    0.00079   -0.00348
 44 Cu   -0.00189    0.00717    0.00200
 45 Cu    0.00442    0.00518    0.01347
 46 Cu    0.00050   -0.00284    0.00501
 47 Cu   -0.00538    0.02122    0.02217
 48 H    -0.18744    0.02881   -0.40011
 49 H     0.39156   -0.26020    0.85072
 50 H    -0.37521   -0.00066   -0.18387
 51 H     0.02149   -0.01458    0.00184
 52 H     0.00530   -0.00875   -0.02491
 53 H    -0.00474    0.10942   -0.04648
 54 H    -0.00029    0.01884   -0.03842
 55 H     0.07898   -0.04315   -0.03101
 56 H     0.06703    0.03188   -0.02437
 57 H    -0.01675    0.04689    0.00321
 58 H     0.00461    0.02001   -0.02481
 59 H    -0.00110    0.00850   -0.01498
 60 H     0.00773    0.02000    0.00308
 61 H     0.00020   -0.00583   -0.01528
 62 H    -0.00874    0.08456    0.00915
 63 H     0.02469    0.01434   -0.03942
 64 H     0.00052    0.00295   -0.01014
 65 H    -0.00688   -0.00504   -0.01197
 66 O    -0.02013   -0.12311   -0.42581
 67 O     0.02161   -0.04996    0.02949
 68 O    -0.14056    0.18254    0.00851
 69 O     0.14318   -0.00509   -0.03596
 70 O     0.00104    0.03885    0.01133
 71 O     0.00250    0.02088    0.02221
 72 O    -0.00642    0.01150    0.01466
 73 O    -0.01278   -0.00031   -0.00106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151516    1.465579   14.200816    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440452    3.682520   14.191316    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731077    1.465965   14.203174    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014701    3.683856   14.202518    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288768    4.401958   16.344772    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009367    2.186717   16.336627    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715509    4.414914   16.287888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433431    2.182551   16.308487    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728207    5.917315   14.200071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014256    8.136569   14.200712    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294340    5.904054   14.206770    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577556    8.141073   14.192566    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577286    6.637366   16.291347    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287928    8.854982   16.324973    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006927    6.636706   16.323458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296613    1.457718   14.206839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577545    3.686017   14.195773    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149174    4.414127   16.282320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565579    2.195130   16.341670    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157567    5.914411   14.191089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441182    8.136329   14.190804    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718156    8.864451   16.288680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432425    6.637072   16.312309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146516    8.863152   16.283855    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307972    1.762697   19.610418    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195903    2.635515   18.378568    ( 0.0000,  0.0000,  0.0000)
  50 H      6.307766    2.401772   20.019124    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027202    4.583739   19.652233    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180159    4.505341   18.550720    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786779    3.968189   19.675132    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378523    4.850802   18.524512    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739120    1.478557   20.105858    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672501    3.123141   20.125177    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349719    6.143361   19.662403    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357305    7.038523   18.544693    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147569    6.813116   20.078667    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033043    8.997949   19.645951    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191243    8.931445   18.547705    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809774    8.423478   19.691876    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367139    9.319201   18.531324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689851    5.902688   20.065587    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636829    7.605323   20.075037    ( 0.0000,  0.0000,  0.0000)
  66 O      7.404459    2.577002   19.449455    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042101    4.522893   19.562117    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339847    0.372212   19.550897    ( 0.0000,  0.0000,  0.0000)
  69 O      5.204980    2.312860   20.469164    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486105    6.988531   19.558669    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048456    8.927091   19.559283    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335571    4.806562   19.545166    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138751    6.760103   20.451566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:06  -5.13   +inf  -269.780455    3             
iter:   2  01:28:12  -5.97  -3.91  -269.780100    3             
iter:   3  01:29:17  -6.38  -3.99  -269.779979    2             
iter:   4  01:30:22  -5.96  -4.23  -269.779876    3             
iter:   5  01:31:28  -6.70  -4.42  -269.779804    2             
iter:   6  01:32:33  -6.71  -4.62  -269.779796    2             
iter:   7  01:33:39  -6.42  -4.72  -269.779862    2             
iter:   8  01:34:44  -7.65  -4.77  -269.779850    2             

Converged after 8 iterations.

Dipole moment: (45.801920, -8.283275, 0.840268) |e|*Ang

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

Kinetic:       -621.362097
Potential:     +465.409496
External:        +0.000000
XC:            -124.527442
Entropy (-ST):   -0.522497
Local:          +10.961442
--------------------------
Free energy:   -270.041098
Extrapolated:  -269.779850

Fermi level: -1.63406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91371    0.23562
  0   296     -1.89722    0.23322
  0   297     -1.73934    0.18533
  0   298     -1.35702    0.01474

  1   295     -1.95491    0.24029
  1   296     -1.93318    0.23804
  1   297     -1.86213    0.22682
  1   298     -1.72408    0.17775


No gap

Forces in eV/Ang:
  0 Cu    0.00097   -0.00236    0.03725
  1 Cu    0.00084    0.00045    0.04752
  2 Cu    0.00275   -0.00041    0.04493
  3 Cu    0.00157    0.00068    0.04686
  4 Cu    0.00486   -0.01536   -0.02330
  5 Cu    0.00075   -0.00223   -0.00005
  6 Cu   -0.01189   -0.02432   -0.00806
  7 Cu   -0.00484   -0.01229    0.00117
  8 Cu    0.00647    0.00253   -0.00295
  9 Cu    0.00331    0.00300    0.00032
 10 Cu   -0.00533    0.00259   -0.00177
 11 Cu    0.00412   -0.00074    0.01437
 12 Cu   -0.00368    0.01805   -0.00962
 13 Cu   -0.00307    0.00005    0.00171
 14 Cu    0.01543   -0.00751    0.02143
 15 Cu   -0.01045    0.00652    0.02178
 16 Cu   -0.00141    0.00070    0.05022
 17 Cu    0.00103    0.00179    0.03772
 18 Cu    0.00097    0.00305    0.03637
 19 Cu   -0.00306    0.00144    0.04446
 20 Cu   -0.01206   -0.02913   -0.01224
 21 Cu   -0.00379   -0.01501   -0.00246
 22 Cu   -0.01681   -0.00806   -0.02136
 23 Cu    0.00011   -0.00218   -0.00079
 24 Cu    0.00566    0.00000    0.00260
 25 Cu    0.00327    0.00368   -0.00309
 26 Cu   -0.00093   -0.00346   -0.00026
 27 Cu   -0.00094   -0.00143    0.01344
 28 Cu    0.00227    0.02218    0.02269
 29 Cu    0.00834   -0.00039    0.00860
 30 Cu   -0.00159   -0.00019    0.04996
 31 Cu   -0.00037    0.00036    0.03969
 32 Cu   -0.01024   -0.00238   -0.01687
 33 Cu   -0.01122   -0.01603   -0.03467
 34 Cu    0.00080    0.00667    0.01587
 35 Cu   -0.00363    0.00150    0.01806
 36 Cu   -0.00828   -0.00636    0.03087
 37 Cu    0.03979   -0.03772   -0.15052
 38 Cu    0.00254    0.00242    0.04419
 39 Cu    0.00360    0.00131    0.04603
 40 Cu   -0.01084   -0.00977   -0.04345
 41 Cu    0.00503   -0.01252   -0.02838
 42 Cu    0.00622   -0.01168   -0.02358
 43 Cu   -0.00117   -0.00072   -0.00111
 44 Cu   -0.00246    0.00892    0.00427
 45 Cu    0.00488    0.00702    0.01568
 46 Cu   -0.00189   -0.00265    0.00693
 47 Cu   -0.00457    0.02004    0.02482
 48 H    -0.18007    0.03096   -0.38314
 49 H     0.37494   -0.24306    0.83407
 50 H    -0.37810    0.00221   -0.17536
 51 H     0.02101   -0.01520    0.00218
 52 H     0.00572   -0.00869   -0.02568
 53 H    -0.00238    0.10954   -0.04584
 54 H    -0.00007    0.01951   -0.03670
 55 H     0.07187   -0.04351   -0.03046
 56 H     0.06212    0.02957   -0.02336
 57 H    -0.01555    0.04710    0.00286
 58 H     0.00472    0.02057   -0.02436
 59 H    -0.00041    0.00928   -0.01544
 60 H     0.00531    0.02172    0.00345
 61 H    -0.00071   -0.00615   -0.01625
 62 H    -0.00955    0.08776    0.00903
 63 H     0.02483    0.01548   -0.03818
 64 H     0.00034    0.00306   -0.01043
 65 H    -0.00754   -0.00542   -0.01204
 66 O    -0.01240   -0.14392   -0.42834
 67 O     0.02296   -0.05117    0.02816
 68 O    -0.13836    0.17415    0.00342
 69 O     0.15099   -0.00217   -0.04680
 70 O     0.00091    0.03669    0.00986
 71 O     0.00639    0.02230    0.02079
 72 O    -0.00759    0.01316    0.01040
 73 O    -0.01242   -0.00120   -0.00051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151334    1.465803   14.201100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440426    3.682591   14.191237    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731129    1.466089   14.203166    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014827    3.683890   14.202752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288853    4.401970   16.345197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009472    2.186815   16.336894    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715659    4.414976   16.287815    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433409    2.182718   16.308422    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728210    5.917382   14.199966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014322    8.136637   14.200658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294380    5.903996   14.206819    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577546    8.141154   14.192479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577273    6.637460   16.291242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287982    8.855240   16.324927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007037    6.636706   16.323358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296756    1.457923   14.207138    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577512    3.685977   14.195979    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149184    4.414212   16.282384    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565271    2.195458   16.342621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157562    5.914443   14.191017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441170    8.136482   14.190719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718193    8.864591   16.288570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432441    6.637162   16.312210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146454    8.863483   16.283775    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305255    1.762281   19.606975    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197536    2.633183   18.377156    ( 0.0000,  0.0000,  0.0000)
  50 H      6.308806    2.402020   20.015975    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027331    4.583827   19.652361    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180150    4.505651   18.550848    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785771    3.968426   19.674671    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378366    4.850441   18.524346    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740178    1.478659   20.106265    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673577    3.122978   20.125700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349562    6.143402   19.662577    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357429    7.038293   18.544686    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147174    6.813079   20.078930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033089    8.997901   19.646006    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191330    8.931412   18.547876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809853    8.424028   19.692126    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367159    9.319067   18.531178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689627    5.902680   20.065654    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636716    7.605522   20.074985    ( 0.0000,  0.0000,  0.0000)
  66 O      7.403905    2.577558   19.447641    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042199    4.523372   19.562262    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338552    0.373668   19.550874    ( 0.0000,  0.0000,  0.0000)
  69 O      5.205772    2.312735   20.469893    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486333    6.988731   19.558696    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048288    8.926685   19.559397    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335314    4.806157   19.545106    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138531    6.760200   20.451620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:36  -4.70   +inf  -269.784951    3             
iter:   2  01:37:41  -5.42  -3.66  -269.784047    3             
iter:   3  01:38:47  -6.04  -3.79  -269.783204    2             
iter:   4  01:39:52  -5.38  -4.14  -269.782937    2             
iter:   5  01:40:58  -6.31  -4.36  -269.782894    2             
iter:   6  01:42:03  -6.43  -4.52  -269.782834    2             
iter:   7  01:43:08  -6.31  -4.65  -269.782882    2             
iter:   8  01:44:14  -7.59  -4.72  -269.782872    2             

Converged after 8 iterations.

Dipole moment: (45.793352, -8.231304, 0.840462) |e|*Ang

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

Kinetic:       -621.182459
Potential:     +465.253589
External:        +0.000000
XC:            -124.557025
Entropy (-ST):   -0.522537
Local:          +10.964292
--------------------------
Free energy:   -270.044140
Extrapolated:  -269.782872

Fermi level: -1.63446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91405    0.23561
  0   296     -1.89775    0.23324
  0   297     -1.73976    0.18534
  0   298     -1.35735    0.01473

  1   295     -1.95513    0.24027
  1   296     -1.93355    0.23804
  1   297     -1.86224    0.22676
  1   298     -1.72438    0.17770


No gap

Forces in eV/Ang:
  0 Cu    0.00227    0.00055    0.03768
  1 Cu    0.00185    0.00101    0.04480
  2 Cu    0.00077    0.00142    0.04515
  3 Cu    0.00141    0.00193    0.04609
  4 Cu    0.00381   -0.01447   -0.02652
  5 Cu    0.00060   -0.00228   -0.00110
  6 Cu   -0.01209   -0.02417   -0.01196
  7 Cu   -0.00575   -0.01295   -0.00165
  8 Cu    0.00645    0.00054   -0.00508
  9 Cu    0.00402    0.00446   -0.00257
 10 Cu   -0.00697    0.00170   -0.00516
 11 Cu    0.00270    0.00097    0.01211
 12 Cu   -0.00558    0.01743   -0.01165
 13 Cu    0.00132    0.00040    0.00002
 14 Cu    0.01643   -0.00492    0.01976
 15 Cu   -0.01475    0.00561    0.01964
 16 Cu   -0.00028   -0.00141    0.04888
 17 Cu   -0.00019    0.00112    0.03818
 18 Cu    0.00173    0.00021    0.03823
 19 Cu   -0.00038    0.00121    0.04669
 20 Cu   -0.01270   -0.03022   -0.01511
 21 Cu   -0.00542   -0.01352   -0.00365
 22 Cu   -0.01614   -0.00679   -0.02597
 23 Cu   -0.00078    0.00024   -0.00359
 24 Cu    0.00314   -0.00279   -0.00052
 25 Cu   -0.00131    0.00482   -0.00660
 26 Cu    0.00094   -0.00108   -0.00201
 27 Cu   -0.00037    0.00026    0.01396
 28 Cu    0.00432    0.02411    0.02169
 29 Cu    0.00433   -0.00094    0.00643
 30 Cu   -0.00090    0.00098    0.04881
 31 Cu   -0.00121    0.00070    0.03683
 32 Cu   -0.00913   -0.00271   -0.01900
 33 Cu   -0.00984   -0.01616   -0.03767
 34 Cu    0.00253    0.00531    0.01576
 35 Cu   -0.00295   -0.00035    0.01737
 36 Cu   -0.00819   -0.00768    0.02922
 37 Cu    0.04165   -0.04175   -0.16513
 38 Cu    0.00063    0.00034    0.04437
 39 Cu    0.00215    0.00093    0.04973
 40 Cu   -0.00980   -0.01041   -0.04458
 41 Cu    0.00465   -0.01368   -0.02709
 42 Cu    0.00723   -0.01062   -0.02415
 43 Cu    0.00428    0.00121   -0.00501
 44 Cu   -0.00193    0.00608    0.00099
 45 Cu    0.00450    0.00459    0.01382
 46 Cu    0.00137   -0.00285    0.00410
 47 Cu   -0.00616    0.02091    0.02239
 48 H    -0.15832    0.01122   -0.36361
 49 H     0.35819   -0.22711    0.80982
 50 H    -0.38118    0.00346   -0.16564
 51 H     0.02045   -0.01556    0.00295
 52 H     0.00615   -0.00787   -0.02497
 53 H    -0.00239    0.10650   -0.04464
 54 H     0.00022    0.02004   -0.03320
 55 H     0.06692   -0.04213   -0.02810
 56 H     0.05876    0.02580   -0.02042
 57 H    -0.01398    0.04710    0.00284
 58 H     0.00516    0.02131   -0.02222
 59 H    -0.00020    0.01009   -0.01550
 60 H     0.00279    0.02333    0.00414
 61 H    -0.00145   -0.00685   -0.01628
 62 H    -0.01023    0.09197    0.00905
 63 H     0.02438    0.01669   -0.03583
 64 H    -0.00021    0.00308   -0.01073
 65 H    -0.00845   -0.00590   -0.01200
 66 O    -0.02287   -0.15640   -0.42198
 67 O     0.02278   -0.04992    0.02805
 68 O    -0.13563    0.16319    0.00272
 69 O     0.15097    0.00080   -0.05985
 70 O     0.00182    0.03451    0.00945
 71 O     0.00681    0.02286    0.02111
 72 O    -0.00790    0.01894    0.00743
 73 O    -0.00932   -0.00155    0.00074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151113    1.466071   14.201441    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440397    3.682678   14.191139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731187    1.466236   14.203151    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014976    3.683932   14.203030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288949    4.401998   16.345699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009596    2.186926   16.337214    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715843    4.415049   16.287728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433368    2.182918   16.308350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728214    5.917466   14.199833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014399    8.136712   14.200588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294419    5.903925   14.206872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577539    8.141255   14.192370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577258    6.637572   16.291119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288052    8.855558   16.324878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007163    6.636703   16.323235    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296935    1.458167   14.207504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577474    3.685922   14.196236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149197    4.414302   16.282463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564924    2.195828   16.343742    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157567    5.914482   14.190923    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441153    8.136662   14.190611    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718239    8.864752   16.288436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432467    6.637267   16.312084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146370    8.863887   16.283681    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301900    1.761954   19.602912    ( 0.0000,  0.0000,  0.0000)
  49 H      7.199532    2.630463   18.375419    ( 0.0000,  0.0000,  0.0000)
  50 H      6.309982    2.402388   20.012224    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027482    4.583925   19.652516    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180144    4.506019   18.550962    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784577    3.968786   19.674108    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378176    4.850026   18.524142    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741356    1.478762   20.106747    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674816    3.122747   20.126326    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349383    6.143479   19.662782    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357581    7.038043   18.544666    ( 0.0000,  0.0000,  0.0000)
  59 H      6.146703    6.813050   20.079238    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033112    8.997863   19.646078    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191420    8.931356   18.548055    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809937    8.424751   19.692427    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367192    9.318936   18.530985    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689359    5.902670   20.065726    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636567    7.605752   20.074916    ( 0.0000,  0.0000,  0.0000)
  66 O      7.403538    2.577733   19.445465    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042322    4.523949   19.562470    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336970    0.375414   19.550841    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206812    2.312590   20.470688    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486621    6.988966   19.558743    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048115    8.926192   19.559546    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334966    4.805664   19.545053    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138264    6.760306   20.451695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:05  -4.51   +inf  -269.793622    3             
iter:   2  01:47:10  -4.65  -3.33  -269.790796    3             
iter:   3  01:48:16  -5.46  -3.40  -269.786788    2             
iter:   4  01:49:21  -5.17  -4.10  -269.786369    3             
iter:   5  01:50:26  -6.32  -4.26  -269.786237    2             
iter:   6  01:51:32  -6.36  -4.33  -269.786176    2             
iter:   7  01:52:37  -6.04  -4.55  -269.786285    2             
iter:   8  01:53:42  -7.28  -4.60  -269.786296    2             
iter:   9  01:54:48  -6.40  -4.61  -269.786188    2             
iter:  10  01:55:53  -7.41  -4.96  -269.786185    2             

Converged after 10 iterations.

Dipole moment: (45.788979, -8.168509, 0.838018) |e|*Ang

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

Kinetic:       -621.125742
Potential:     +465.217474
External:        +0.000000
XC:            -124.578331
Entropy (-ST):   -0.522515
Local:          +10.961671
--------------------------
Free energy:   -270.047442
Extrapolated:  -269.786185

Fermi level: -1.63611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91585    0.23563
  0   296     -1.89932    0.23322
  0   297     -1.74142    0.18534
  0   298     -1.35903    0.01473

  1   295     -1.95676    0.24027
  1   296     -1.93537    0.23806
  1   297     -1.86392    0.22676
  1   298     -1.72607    0.17772


No gap

Forces in eV/Ang:
  0 Cu    0.00158   -0.00090    0.03708
  1 Cu    0.00136    0.00081    0.04586
  2 Cu    0.00182    0.00066    0.04470
  3 Cu    0.00142    0.00136    0.04611
  4 Cu    0.00484   -0.01470   -0.02442
  5 Cu    0.00024   -0.00160    0.00008
  6 Cu   -0.01201   -0.02419   -0.00910
  7 Cu   -0.00482   -0.01212    0.00062
  8 Cu    0.00822    0.00060   -0.00549
  9 Cu    0.00431    0.00400    0.00028
 10 Cu   -0.00639    0.00185   -0.00233
 11 Cu    0.00232    0.00025    0.01224
 12 Cu   -0.00488    0.01985   -0.01187
 13 Cu   -0.00284   -0.00041    0.00172
 14 Cu    0.01449   -0.00573    0.02217
 15 Cu   -0.01274    0.00625    0.02281
 16 Cu   -0.00092   -0.00049    0.04921
 17 Cu    0.00050    0.00141    0.03749
 18 Cu    0.00129    0.00162    0.03678
 19 Cu   -0.00192    0.00124    0.04510
 20 Cu   -0.01238   -0.02974   -0.01358
 21 Cu   -0.00448   -0.01473   -0.00266
 22 Cu   -0.01659   -0.00794   -0.02309
 23 Cu   -0.00039   -0.00094   -0.00061
 24 Cu    0.00414   -0.00119    0.00244
 25 Cu    0.00113    0.00492   -0.00440
 26 Cu    0.00019   -0.00275    0.00039
 27 Cu   -0.00001   -0.00012    0.01472
 28 Cu    0.00286    0.02203    0.02446
 29 Cu    0.00600    0.00083    0.00856
 30 Cu   -0.00126    0.00058    0.04907
 31 Cu   -0.00073    0.00058    0.03804
 32 Cu   -0.00964   -0.00196   -0.01713
 33 Cu   -0.01089   -0.01622   -0.03571
 34 Cu   -0.00003    0.00464    0.01424
 35 Cu   -0.00278    0.00208    0.01755
 36 Cu   -0.00765   -0.00673    0.03097
 37 Cu    0.04452   -0.04257   -0.16394
 38 Cu    0.00172    0.00123    0.04387
 39 Cu    0.00300    0.00101    0.04733
 40 Cu   -0.01024   -0.00991   -0.04424
 41 Cu    0.00480   -0.01283   -0.02796
 42 Cu    0.00675   -0.01121   -0.02441
 43 Cu    0.00150    0.00050   -0.00151
 44 Cu   -0.00226    0.00752    0.00457
 45 Cu    0.00450    0.00538    0.01614
 46 Cu   -0.00049   -0.00186    0.00596
 47 Cu   -0.00492    0.01908    0.02579
 48 H    -0.11463   -0.02557   -0.32862
 49 H     0.33722   -0.20405    0.78800
 50 H    -0.38742    0.00291   -0.14823
 51 H     0.02010   -0.01678    0.00378
 52 H     0.00615   -0.00809   -0.02158
 53 H    -0.00077    0.09882   -0.04130
 54 H     0.00083    0.02153   -0.02799
 55 H     0.05989   -0.04024   -0.02667
 56 H     0.05231    0.02244   -0.01871
 57 H    -0.01134    0.04628    0.00262
 58 H     0.00556    0.02238   -0.01898
 59 H     0.00114    0.01104   -0.01616
 60 H     0.00055    0.02561    0.00454
 61 H    -0.00277   -0.00726   -0.01603
 62 H    -0.01145    0.09402    0.00855
 63 H     0.02429    0.01797   -0.03104
 64 H    -0.00033    0.00337   -0.01097
 65 H    -0.00903   -0.00712   -0.01160
 66 O    -0.04151   -0.11277   -0.42538
 67 O     0.02419   -0.05527    0.02137
 68 O    -0.12179    0.14754   -0.00903
 69 O     0.17228    0.00476   -0.07700
 70 O    -0.00302    0.03462    0.00475
 71 O     0.01058    0.02836    0.01772
 72 O    -0.00085    0.02785   -0.00111
 73 O    -0.01232   -0.00176    0.00052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150849    1.466393   14.201855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440366    3.682781   14.191028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731255    1.466413   14.203140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015155    3.683979   14.203368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289062    4.402056   16.346297    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009721    2.187047   16.337605    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716062    4.415132   16.287632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433309    2.183159   16.308283    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728218    5.917565   14.199679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014495    8.136801   14.200512    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294468    5.903835   14.206939    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577530    8.141373   14.192246    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577244    6.637706   16.290977    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288138    8.855940   16.324838    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007318    6.636699   16.323093    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297147    1.458456   14.207952    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577429    3.685857   14.196559    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149214    4.414400   16.282568    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564544    2.196248   16.345103    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157573    5.914525   14.190819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441130    8.136881   14.190491    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718294    8.864941   16.288282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432498    6.637394   16.311933    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146263    8.864376   16.283586    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297938    1.761589   19.598223    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201981    2.627323   18.373271    ( 0.0000,  0.0000,  0.0000)
  50 H      6.311287    2.402914   20.007801    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027656    4.584031   19.652706    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180140    4.506453   18.551070    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783156    3.969279   19.673429    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377946    4.849556   18.523912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.742640    1.478865   20.107319    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676224    3.122412   20.127080    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349188    6.143607   19.663022    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357769    7.037785   18.544642    ( 0.0000,  0.0000,  0.0000)
  59 H      6.146143    6.813036   20.079594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033096    8.997847   19.646173    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191507    8.931265   18.548242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810024    8.425705   19.692789    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367244    9.318821   18.530753    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689037    5.902656   20.065801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636368    7.606010   20.074825    ( 0.0000,  0.0000,  0.0000)
  66 O      7.403331    2.577631   19.442787    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042483    4.524622   19.562727    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335087    0.377469   19.550745    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208230    2.312431   20.471497    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486964    6.989253   19.558794    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047948    8.925608   19.559721    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334533    4.805107   19.544974    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137925    6.760421   20.451793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:35  -4.87   +inf  -269.790470    3             
iter:   2  01:59:41  -5.92  -3.86  -269.790117    3             
iter:   3  02:00:46  -6.14  -3.90  -269.790062    2             
iter:   4  02:01:51  -5.82  -4.03  -269.789796    3             
iter:   5  02:02:57  -6.42  -4.19  -269.789658    3             
iter:   6  02:04:02  -6.27  -4.39  -269.789676    2             
iter:   7  02:05:08  -6.75  -4.53  -269.789725    2             
iter:   8  02:06:13  -7.14  -4.57  -269.789693    2             
iter:   9  02:07:19  -6.79  -4.68  -269.789651    2             
iter:  10  02:08:24  -8.34  -4.96  -269.789655    2             

Converged after 10 iterations.

Dipole moment: (45.787539, -8.094522, 0.836657) |e|*Ang

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

Kinetic:       -620.954549
Potential:     +465.080880
External:        +0.000000
XC:            -124.616486
Entropy (-ST):   -0.522508
Local:          +10.961755
--------------------------
Free energy:   -270.050909
Extrapolated:  -269.789655

Fermi level: -1.63717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91685    0.23563
  0   296     -1.90037    0.23322
  0   297     -1.74250    0.18535
  0   298     -1.36011    0.01473

  1   295     -1.95767    0.24026
  1   296     -1.93652    0.23807
  1   297     -1.86490    0.22675
  1   298     -1.72710    0.17770


No gap

Forces in eV/Ang:
  0 Cu    0.00162   -0.00073    0.03692
  1 Cu    0.00134    0.00086    0.04592
  2 Cu    0.00179    0.00081    0.04465
  3 Cu    0.00145    0.00146    0.04624
  4 Cu    0.00520   -0.01462   -0.02390
  5 Cu    0.00004   -0.00092    0.00082
  6 Cu   -0.01211   -0.02425   -0.00818
  7 Cu   -0.00454   -0.01160    0.00152
  8 Cu    0.00996   -0.00044   -0.00775
  9 Cu    0.00494    0.00426    0.00064
 10 Cu   -0.00676    0.00156   -0.00238
 11 Cu    0.00123    0.00043    0.01036
 12 Cu   -0.00544    0.02175   -0.01507
 13 Cu   -0.00440   -0.00088   -0.00004
 14 Cu    0.01310   -0.00473    0.02165
 15 Cu   -0.01273    0.00610    0.02257
 16 Cu   -0.00092   -0.00064    0.04927
 17 Cu    0.00047    0.00139    0.03738
 18 Cu    0.00129    0.00141    0.03670
 19 Cu   -0.00190    0.00124    0.04497
 20 Cu   -0.01239   -0.02991   -0.01346
 21 Cu   -0.00431   -0.01513   -0.00216
 22 Cu   -0.01669   -0.00829   -0.02275
 23 Cu   -0.00046   -0.00064    0.00026
 24 Cu    0.00372   -0.00123    0.00299
 25 Cu    0.00090    0.00572   -0.00482
 26 Cu    0.00044   -0.00315    0.00105
 27 Cu    0.00081    0.00051    0.01412
 28 Cu    0.00247    0.02038    0.02424
 29 Cu    0.00510    0.00207    0.00782
 30 Cu   -0.00128    0.00067    0.04911
 31 Cu   -0.00072    0.00060    0.03810
 32 Cu   -0.00968   -0.00145   -0.01630
 33 Cu   -0.01107   -0.01636   -0.03512
 34 Cu   -0.00155    0.00331    0.01192
 35 Cu   -0.00230    0.00335    0.01632
 36 Cu   -0.00679   -0.00591    0.02955
 37 Cu    0.04778   -0.04512   -0.17436
 38 Cu    0.00172    0.00106    0.04382
 39 Cu    0.00301    0.00098    0.04714
 40 Cu   -0.01027   -0.00982   -0.04427
 41 Cu    0.00489   -0.01252   -0.02782
 42 Cu    0.00673   -0.01131   -0.02461
 43 Cu    0.00186    0.00089   -0.00085
 44 Cu   -0.00218    0.00718    0.00561
 45 Cu    0.00404    0.00441    0.01576
 46 Cu   -0.00041   -0.00117    0.00496
 47 Cu   -0.00423    0.01711    0.02539
 48 H    -0.06065   -0.08021   -0.29356
 49 H     0.31606   -0.18247    0.76000
 50 H    -0.39093    0.00077   -0.13216
 51 H     0.02022   -0.01772    0.00485
 52 H     0.00614   -0.00766   -0.01695
 53 H    -0.00163    0.08846   -0.03797
 54 H     0.00138    0.02277   -0.02288
 55 H     0.05653   -0.03637   -0.02328
 56 H     0.04777    0.01896   -0.01537
 57 H    -0.00843    0.04508    0.00254
 58 H     0.00627    0.02335   -0.01518
 59 H     0.00177    0.01190   -0.01634
 60 H     0.00035    0.02761    0.00498
 61 H    -0.00398   -0.00789   -0.01532
 62 H    -0.01392    0.09519    0.00840
 63 H     0.02364    0.01948   -0.02687
 64 H    -0.00081    0.00338   -0.01120
 65 H    -0.00983   -0.00831   -0.01108
 66 O    -0.07850   -0.06774   -0.42851
 67 O     0.02368   -0.05816    0.01548
 68 O    -0.10682    0.13130   -0.01523
 69 O     0.17711    0.00703   -0.09626
 70 O    -0.00634    0.03410    0.00134
 71 O     0.00879    0.03337    0.01579
 72 O     0.00510    0.03947   -0.00800
 73 O    -0.01106   -0.00143    0.00088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150536    1.466780   14.202356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440334    3.682905   14.190904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731334    1.466624   14.203136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015368    3.684030   14.203775    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289192    4.402167   16.347001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009835    2.187173   16.338078    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716320    4.415229   16.287522    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433224    2.183451   16.308223    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728223    5.917681   14.199502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014613    8.136906   14.200430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294528    5.903723   14.207026    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577521    8.141512   14.192106    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577235    6.637866   16.290807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288243    8.856394   16.324809    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007506    6.636698   16.322924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297399    1.458797   14.208501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577377    3.685779   14.196965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149241    4.414507   16.282703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564140    2.196714   16.346748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157581    5.914574   14.190705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441097    8.137147   14.190360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718358    8.865157   16.288099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432535    6.637548   16.311746    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146130    8.864963   16.283486    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293491    1.760887   19.592910    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205029    2.623712   18.370575    ( 0.0000,  0.0000,  0.0000)
  50 H      6.312714    2.403645   20.002606    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027862    4.584138   19.652942    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180138    4.506967   18.551189    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781437    3.969911   19.672621    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377667    4.849032   18.523680    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744024    1.478980   20.108013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.677811    3.121919   20.128002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348989    6.143807   19.663307    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358007    7.037536   18.544632    ( 0.0000,  0.0000,  0.0000)
  59 H      6.145473    6.813052   20.080010    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033027    8.997869   19.646299    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191576    8.931117   18.548440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810106    8.426973   19.693224    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367323    9.318750   18.530491    ( 0.0000,  0.0000,  0.0000)
  64 H      4.688648    5.902636   20.065873    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636097    7.606294   20.074705    ( 0.0000,  0.0000,  0.0000)
  66 O      7.403135    2.577434   19.439395    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042686    4.525404   19.563008    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332894    0.379852   19.550538    ( 0.0000,  0.0000,  0.0000)
  69 O      5.210129    2.312257   20.472228    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487357    6.989612   19.558832    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047775    8.924929   19.559916    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334021    4.804542   19.544829    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137503    6.760548   20.451922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:14  -4.69   +inf  -269.794707    3             
iter:   2  02:11:20  -5.56  -3.68  -269.793924    3             
iter:   3  02:12:25  -5.91  -3.77  -269.793672    3             
iter:   4  02:13:30  -5.71  -3.94  -269.793308    3             
iter:   5  02:14:36  -6.20  -4.13  -269.793106    3             
iter:   6  02:15:41  -6.10  -4.28  -269.793131    2             
iter:   7  02:16:47  -6.59  -4.43  -269.793201    2             
iter:   8  02:17:52  -6.97  -4.46  -269.793166    2             
iter:   9  02:18:58  -6.61  -4.53  -269.793096    2             
iter:  10  02:20:03  -7.98  -4.75  -269.793105    2             

Converged after 10 iterations.

Dipole moment: (45.786339, -8.008147, 0.834895) |e|*Ang

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

Kinetic:       -620.831120
Potential:     +464.990550
External:        +0.000000
XC:            -124.653035
Entropy (-ST):   -0.522487
Local:          +10.961744
--------------------------
Free energy:   -270.054348
Extrapolated:  -269.793105

Fermi level: -1.63854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91826    0.23563
  0   296     -1.90173    0.23322
  0   297     -1.74389    0.18536
  0   298     -1.36152    0.01474

  1   295     -1.95891    0.24024
  1   296     -1.93801    0.23808
  1   297     -1.86616    0.22672
  1   298     -1.72848    0.17771


No gap

Forces in eV/Ang:
  0 Cu    0.00167   -0.00062    0.03696
  1 Cu    0.00132    0.00091    0.04599
  2 Cu    0.00176    0.00090    0.04477
  3 Cu    0.00146    0.00155    0.04636
  4 Cu    0.00561   -0.01439   -0.02338
  5 Cu   -0.00027   -0.00027    0.00154
  6 Cu   -0.01215   -0.02421   -0.00701
  7 Cu   -0.00417   -0.01114    0.00248
  8 Cu    0.01165   -0.00146   -0.00989
  9 Cu    0.00547    0.00444    0.00149
 10 Cu   -0.00707    0.00130   -0.00209
 11 Cu    0.00028    0.00047    0.00886
 12 Cu   -0.00595    0.02313   -0.01699
 13 Cu   -0.00583   -0.00102   -0.00014
 14 Cu    0.01183   -0.00439    0.02350
 15 Cu   -0.01259    0.00611    0.02434
 16 Cu   -0.00094   -0.00075    0.04944
 17 Cu    0.00045    0.00138    0.03743
 18 Cu    0.00127    0.00127    0.03682
 19 Cu   -0.00190    0.00124    0.04510
 20 Cu   -0.01243   -0.03014   -0.01346
 21 Cu   -0.00421   -0.01545   -0.00164
 22 Cu   -0.01680   -0.00866   -0.02230
 23 Cu   -0.00046   -0.00059    0.00108
 24 Cu    0.00343   -0.00112    0.00356
 25 Cu    0.00076    0.00639   -0.00517
 26 Cu    0.00061   -0.00337    0.00199
 27 Cu    0.00151    0.00104    0.01543
 28 Cu    0.00209    0.01905    0.02570
 29 Cu    0.00439    0.00335    0.00896
 30 Cu   -0.00130    0.00072    0.04925
 31 Cu   -0.00071    0.00059    0.03824
 32 Cu   -0.00967   -0.00094   -0.01526
 33 Cu   -0.01132   -0.01644   -0.03441
 34 Cu   -0.00309    0.00204    0.00998
 35 Cu   -0.00189    0.00452    0.01569
 36 Cu   -0.00622   -0.00553    0.02963
 37 Cu    0.05118   -0.04781   -0.18595
 38 Cu    0.00175    0.00094    0.04395
 39 Cu    0.00301    0.00095    0.04724
 40 Cu   -0.01020   -0.00978   -0.04450
 41 Cu    0.00490   -0.01228   -0.02784
 42 Cu    0.00677   -0.01128   -0.02502
 43 Cu    0.00203    0.00103   -0.00008
 44 Cu   -0.00221    0.00695    0.00664
 45 Cu    0.00373    0.00400    0.01764
 46 Cu   -0.00054   -0.00051    0.00578
 47 Cu   -0.00367    0.01522    0.02679
 48 H    -0.00306   -0.13768   -0.25624
 49 H     0.29175   -0.15867    0.72646
 50 H    -0.39337   -0.00255   -0.11601
 51 H     0.02099   -0.01871    0.00586
 52 H     0.00616   -0.00728   -0.01183
 53 H    -0.00192    0.07745   -0.03454
 54 H     0.00216    0.02430   -0.01953
 55 H     0.05589   -0.03083   -0.01889
 56 H     0.04370    0.01657   -0.01182
 57 H    -0.00516    0.04366    0.00234
 58 H     0.00695    0.02439   -0.01171
 59 H     0.00233    0.01271   -0.01647
 60 H     0.00278    0.02958    0.00522
 61 H    -0.00524   -0.00842   -0.01451
 62 H    -0.01864    0.09325    0.00838
 63 H     0.02272    0.02121   -0.02501
 64 H    -0.00129    0.00326   -0.01140
 65 H    -0.01057   -0.00982   -0.01024
 66 O    -0.11437   -0.02149   -0.42958
 67 O     0.02217   -0.06186    0.00843
 68 O    -0.08710    0.11613   -0.01951
 69 O     0.17583    0.00709   -0.11631
 70 O    -0.01040    0.03363   -0.00198
 71 O     0.00347    0.03997    0.01322
 72 O     0.01088    0.05060   -0.01341
 73 O    -0.00935   -0.00073    0.00088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150167    1.467243   14.202961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440305    3.683054   14.190767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731424    1.466875   14.203141    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015620    3.684085   14.204265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289339    4.402358   16.347825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009919    2.187297   16.338653    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716623    4.415341   16.287407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433104    2.183802   16.308190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728228    5.917818   14.199301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014759    8.137031   14.200347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294603    5.903582   14.207134    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577513    8.141672   14.191953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577237    6.638062   16.290611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288371    8.856932   16.324807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007731    6.636702   16.322728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297694    1.459197   14.209175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577319    3.685688   14.197481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149283    4.414623   16.282883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563735    2.197214   16.348712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157592    5.914625   14.190585    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441051    8.137472   14.190223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718431    8.865401   16.287891    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432579    6.637737   16.311517    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145963    8.865663   16.283392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288829    1.759366   19.587038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.208868    2.619586   18.367144    ( 0.0000,  0.0000,  0.0000)
  50 H      6.314241    2.404639   19.996536    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028113    4.584241   19.653242    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180135    4.507576   18.551351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779332    3.970676   19.671670    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377326    4.848464   18.523471    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745506    1.479135   20.108874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679583    3.121197   20.129148    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348809    6.144108   19.663641    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358316    7.037325   18.544660    ( 0.0000,  0.0000,  0.0000)
  59 H      6.144668    6.813115   20.080494    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032904    8.997951   19.646467    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191609    8.930881   18.548647    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810153    8.428646   19.693750    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367433    9.318764   18.530202    ( 0.0000,  0.0000,  0.0000)
  64 H      4.688174    5.902602   20.065933    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635726    7.606593   20.074550    ( 0.0000,  0.0000,  0.0000)
  66 O      7.402712    2.577462   19.435006    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042933    4.526298   19.563268    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330432    0.382579   19.550162    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212601    2.312053   20.472732    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487789    6.990076   19.558828    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047554    8.924168   19.560115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333444    4.804059   19.544564    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136985    6.760692   20.452089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:08  -4.59   +inf  -269.798088    3             
iter:   2  02:25:13  -5.60  -3.69  -269.797285    3             
iter:   3  02:26:18  -5.87  -3.77  -269.797115    3             
iter:   4  02:27:24  -5.72  -3.91  -269.796751    3             
iter:   5  02:28:29  -6.16  -4.10  -269.796535    3             
iter:   6  02:29:35  -6.09  -4.25  -269.796563    2             
iter:   7  02:30:40  -6.57  -4.41  -269.796630    2             
iter:   8  02:31:45  -6.95  -4.45  -269.796593    2             
iter:   9  02:32:51  -6.59  -4.51  -269.796527    2             
iter:  10  02:33:56  -7.88  -4.71  -269.796534    2             

Converged after 10 iterations.

Dipole moment: (45.781081, -7.910186, 0.833802) |e|*Ang

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

Kinetic:       -620.667008
Potential:     +464.865380
External:        +0.000000
XC:            -124.694297
Entropy (-ST):   -0.522464
Local:          +10.960624
--------------------------
Free energy:   -270.057766
Extrapolated:  -269.796534

Fermi level: -1.63943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91914    0.23563
  0   296     -1.90261    0.23322
  0   297     -1.74481    0.18538
  0   298     -1.36244    0.01474

  1   295     -1.95961    0.24023
  1   296     -1.93904    0.23810
  1   297     -1.86694    0.22670
  1   298     -1.72937    0.17770


No gap

Forces in eV/Ang:
  0 Cu    0.00168   -0.00056    0.03693
  1 Cu    0.00130    0.00095    0.04599
  2 Cu    0.00176    0.00097    0.04482
  3 Cu    0.00147    0.00163    0.04640
  4 Cu    0.00614   -0.01410   -0.02288
  5 Cu   -0.00069    0.00039    0.00230
  6 Cu   -0.01212   -0.02416   -0.00558
  7 Cu   -0.00366   -0.01066    0.00357
  8 Cu    0.01361   -0.00264   -0.01280
  9 Cu    0.00605    0.00463    0.00226
 10 Cu   -0.00740    0.00105   -0.00193
 11 Cu   -0.00071    0.00051    0.00701
 12 Cu   -0.00664    0.02449   -0.02055
 13 Cu   -0.00738   -0.00091   -0.00158
 14 Cu    0.01049   -0.00407    0.02444
 15 Cu   -0.01213    0.00611    0.02553
 16 Cu   -0.00097   -0.00083    0.04953
 17 Cu    0.00044    0.00138    0.03741
 18 Cu    0.00124    0.00120    0.03683
 19 Cu   -0.00191    0.00124    0.04516
 20 Cu   -0.01247   -0.03040   -0.01357
 21 Cu   -0.00408   -0.01580   -0.00116
 22 Cu   -0.01691   -0.00910   -0.02177
 23 Cu   -0.00037   -0.00055    0.00175
 24 Cu    0.00315   -0.00094    0.00393
 25 Cu    0.00064    0.00723   -0.00587
 26 Cu    0.00074   -0.00360    0.00275
 27 Cu    0.00229    0.00157    0.01592
 28 Cu    0.00150    0.01743    0.02647
 29 Cu    0.00365    0.00480    0.00951
 30 Cu   -0.00132    0.00072    0.04930
 31 Cu   -0.00068    0.00059    0.03829
 32 Cu   -0.00968   -0.00036   -0.01405
 33 Cu   -0.01172   -0.01652   -0.03357
 34 Cu   -0.00489    0.00065    0.00751
 35 Cu   -0.00152    0.00587    0.01468
 36 Cu   -0.00565   -0.00492    0.02848
 37 Cu    0.05478   -0.05085   -0.20101
 38 Cu    0.00181    0.00086    0.04397
 39 Cu    0.00305    0.00092    0.04728
 40 Cu   -0.01012   -0.00972   -0.04489
 41 Cu    0.00491   -0.01201   -0.02805
 42 Cu    0.00681   -0.01120   -0.02569
 43 Cu    0.00213    0.00119    0.00054
 44 Cu   -0.00225    0.00670    0.00740
 45 Cu    0.00339    0.00362    0.01879
 46 Cu   -0.00071    0.00020    0.00593
 47 Cu   -0.00298    0.01289    0.02745
 48 H     0.04167   -0.17341   -0.22034
 49 H     0.26192   -0.13134    0.68492
 50 H    -0.39457   -0.00648   -0.10134
 51 H     0.02202   -0.01956    0.00645
 52 H     0.00643   -0.00707   -0.00896
 53 H     0.00104    0.06954   -0.03167
 54 H     0.00344    0.02654   -0.02071
 55 H     0.05741   -0.02534   -0.01463
 56 H     0.03936    0.01688   -0.00910
 57 H    -0.00174    0.04236    0.00173
 58 H     0.00725    0.02564   -0.01071
 59 H     0.00303    0.01344   -0.01680
 60 H     0.00756    0.03150    0.00509
 61 H    -0.00655   -0.00879   -0.01455
 62 H    -0.02644    0.08698    0.00831
 63 H     0.02163    0.02308   -0.02854
 64 H    -0.00148    0.00321   -0.01152
 65 H    -0.01109   -0.01173   -0.00900
 66 O    -0.12471   -0.00168   -0.41254
 67 O     0.01958   -0.06643    0.00534
 68 O    -0.06480    0.10556   -0.01783
 69 O     0.16951    0.00448   -0.13311
 70 O    -0.01461    0.03297   -0.00122
 71 O    -0.00382    0.04782    0.01263
 72 O     0.01398    0.05648   -0.01179
 73 O    -0.00815    0.00011    0.00048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149745    1.467790   14.203674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440284    3.683231   14.190622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731522    1.467171   14.203161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015913    3.684139   14.204843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289498    4.402665   16.348759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009944    2.187411   16.339332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716972    4.415468   16.287295    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432941    2.184220   16.308203    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728235    5.917978   14.199077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014939    8.137177   14.200267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294695    5.903411   14.207266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577506    8.141853   14.191790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577260    6.638297   16.290390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288523    8.857556   16.324849    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007997    6.636721   16.322505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298033    1.459657   14.209992    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577254    3.685584   14.198131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149346    4.414743   16.283113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563375    2.197716   16.350957    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157608    5.914678   14.190464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440987    8.137864   14.190087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718513    8.865668   16.287662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432631    6.637967   16.311239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145759    8.866479   16.283314    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284302    1.756573   19.580755    ( 0.0000,  0.0000,  0.0000)
  49 H      7.213670    2.614964   18.362816    ( 0.0000,  0.0000,  0.0000)
  50 H      6.315786    2.405943   19.989547    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028431    4.584328   19.653617    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180128    4.508287   18.551575    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776792    3.971582   19.670570    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376919    4.847883   18.523278    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747087    1.479363   20.109946    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681515    3.120198   20.130558    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348680    6.144545   19.664026    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358712    7.037199   18.544736    ( 0.0000,  0.0000,  0.0000)
  59 H      6.143709    6.813249   20.081049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032752    8.998123   19.646682    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191576    8.930524   18.548856    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810100    8.430775   19.694379    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367582    9.318921   18.529844    ( 0.0000,  0.0000,  0.0000)
  64 H      4.687602    5.902549   20.065971    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635223    7.606882   20.074357    ( 0.0000,  0.0000,  0.0000)
  66 O      7.401935    2.577962   19.429453    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043210    4.527278   19.563472    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327819    0.385677   19.549605    ( 0.0000,  0.0000,  0.0000)
  69 O      5.215666    2.311774   20.472834    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488229    6.990680   19.558780    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047205    8.923368   19.560312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332816    4.803751   19.544174    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136366    6.760859   20.452295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:49  -4.47   +inf  -269.801628    3             
iter:   2  02:36:55  -5.48  -3.65  -269.800740    3             
iter:   3  02:38:00  -5.87  -3.73  -269.800511    3             
iter:   4  02:39:06  -5.76  -3.88  -269.800184    3             
iter:   5  02:40:11  -6.07  -4.08  -269.799966    3             
iter:   6  02:41:17  -6.15  -4.20  -269.799989    2             
iter:   7  02:42:22  -6.49  -4.39  -269.800063    2             
iter:   8  02:43:28  -6.96  -4.45  -269.800029    2             
iter:   9  02:44:33  -6.68  -4.50  -269.799963    2             
iter:  10  02:45:39  -7.78  -4.72  -269.799971    2             

Converged after 10 iterations.

Dipole moment: (45.769369, -7.802869, 0.833391) |e|*Ang

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

Kinetic:       -620.517461
Potential:     +464.750850
External:        +0.000000
XC:            -124.730788
Entropy (-ST):   -0.522433
Local:          +10.958645
--------------------------
Free energy:   -270.061188
Extrapolated:  -269.799971

Fermi level: -1.63983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91955    0.23563
  0   296     -1.90303    0.23322
  0   297     -1.74527    0.18541
  0   298     -1.36288    0.01475

  1   295     -1.95980    0.24021
  1   296     -1.93959    0.23812
  1   297     -1.86724    0.22668
  1   298     -1.72977    0.17771


No gap

Forces in eV/Ang:
  0 Cu    0.00169   -0.00047    0.03674
  1 Cu    0.00127    0.00103    0.04586
  2 Cu    0.00174    0.00106    0.04471
  3 Cu    0.00147    0.00172    0.04632
  4 Cu    0.00674   -0.01375   -0.02237
  5 Cu   -0.00120    0.00121    0.00309
  6 Cu   -0.01201   -0.02411   -0.00383
  7 Cu   -0.00303   -0.01006    0.00482
  8 Cu    0.01599   -0.00408   -0.01643
  9 Cu    0.00672    0.00482    0.00312
 10 Cu   -0.00782    0.00073   -0.00171
 11 Cu   -0.00186    0.00056    0.00499
 12 Cu   -0.00760    0.02569   -0.02496
 13 Cu   -0.00890   -0.00048   -0.00375
 14 Cu    0.00907   -0.00361    0.02524
 15 Cu   -0.01118    0.00605    0.02677
 16 Cu   -0.00099   -0.00090    0.04946
 17 Cu    0.00041    0.00138    0.03724
 18 Cu    0.00121    0.00110    0.03666
 19 Cu   -0.00190    0.00122    0.04504
 20 Cu   -0.01248   -0.03067   -0.01373
 21 Cu   -0.00389   -0.01623   -0.00059
 22 Cu   -0.01702   -0.00968   -0.02108
 23 Cu   -0.00024   -0.00053    0.00262
 24 Cu    0.00280   -0.00073    0.00439
 25 Cu    0.00048    0.00832   -0.00670
 26 Cu    0.00086   -0.00387    0.00358
 27 Cu    0.00308    0.00208    0.01630
 28 Cu    0.00058    0.01541    0.02732
 29 Cu    0.00271    0.00640    0.01015
 30 Cu   -0.00131    0.00072    0.04920
 31 Cu   -0.00064    0.00060    0.03823
 32 Cu   -0.00972    0.00035   -0.01266
 33 Cu   -0.01222   -0.01657   -0.03256
 34 Cu   -0.00701   -0.00089    0.00468
 35 Cu   -0.00114    0.00741    0.01336
 36 Cu   -0.00496   -0.00396    0.02691
 37 Cu    0.05836   -0.05414   -0.21902
 38 Cu    0.00186    0.00077    0.04383
 39 Cu    0.00306    0.00088    0.04710
 40 Cu   -0.01004   -0.00964   -0.04538
 41 Cu    0.00492   -0.01167   -0.02832
 42 Cu    0.00682   -0.01113   -0.02647
 43 Cu    0.00223    0.00140    0.00122
 44 Cu   -0.00223    0.00640    0.00826
 45 Cu    0.00309    0.00321    0.01999
 46 Cu   -0.00075    0.00092    0.00611
 47 Cu   -0.00194    0.00994    0.02825
 48 H     0.05764   -0.16476   -0.19082
 49 H     0.22592   -0.10066    0.63575
 50 H    -0.39309   -0.01059   -0.09074
 51 H     0.02228   -0.02004    0.00640
 52 H     0.00705   -0.00708   -0.00988
 53 H     0.00860    0.06739   -0.02999
 54 H     0.00528    0.02961   -0.02635
 55 H     0.05968   -0.02311   -0.01238
 56 H     0.03439    0.02097   -0.00805
 57 H     0.00147    0.04161    0.00060
 58 H     0.00703    0.02709   -0.01270
 59 H     0.00411    0.01407   -0.01749
 60 H     0.01218    0.03344    0.00462
 61 H    -0.00814   -0.00885   -0.01505
 62 H    -0.03625    0.07810    0.00780
 63 H     0.02053    0.02489   -0.03729
 64 H    -0.00115    0.00342   -0.01145
 65 H    -0.01141   -0.01378   -0.00735
 66 O    -0.09147   -0.03643   -0.37488
 67 O     0.01697   -0.07135    0.00786
 68 O    -0.04432    0.09857   -0.01071
 69 O     0.15845    0.00187   -0.14251
 70 O    -0.01785    0.03171    0.00365
 71 O    -0.00886    0.05557    0.01299
 72 O     0.01215    0.05420   -0.00347
 73 O    -0.00789    0.00052   -0.00051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149284    1.468416   14.204480    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440279    3.683439   14.190476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731620    1.467511   14.203198    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016246    3.684186   14.205509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289656    4.403129   16.349761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009875    2.187508   16.340102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717367    4.415607   16.287198    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432730    2.184711   16.308293    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728244    5.918159   14.198836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015156    8.137345   14.200196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294806    5.903210   14.207413    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577501    8.142053   14.191624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577314    6.638579   16.290148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288694    8.858262   16.324957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008302    6.636764   16.322262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298405    1.460173   14.210962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577182    3.685472   14.198936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149436    4.414868   16.283398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563126    2.198161   16.353343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157631    5.914729   14.190351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440900    8.138332   14.189963    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718601    8.865950   16.287423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432692    6.638246   16.310908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145516    8.867402   16.283271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280114    1.752393   19.574205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.219573    2.609923   18.357452    ( 0.0000,  0.0000,  0.0000)
  50 H      6.317220    2.407599   19.981594    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028832    4.584392   19.654071    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180120    4.509102   18.551845    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773829    3.972691   19.669312    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376451    4.847343   18.523046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748779    1.479668   20.111257    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683556    3.118921   20.132257    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348644    6.145165   19.664450    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359209    7.037220   18.544837    ( 0.0000,  0.0000,  0.0000)
  59 H      6.142588    6.813481   20.081668    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032609    8.998419   19.646946    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191440    8.930006   18.549045    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809837    8.433380   19.695118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367776    9.319296   18.529310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686930    5.902471   20.065972    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634558    7.607129   20.074128    ( 0.0000,  0.0000,  0.0000)
  66 O      7.401069    2.578705   19.422764    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043498    4.528294   19.563630    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325203    0.389201   19.548915    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219283    2.311364   20.472391    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488646    6.991460   19.558728    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046652    8.922601   19.560509    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332111    4.803665   19.543728    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135630    6.761053   20.452536    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:37  -4.36   +inf  -269.804760    3             
iter:   2  02:49:43  -5.40  -3.63  -269.803885    3             
iter:   3  02:50:48  -5.88  -3.69  -269.803603    2             
iter:   4  02:51:53  -5.73  -3.87  -269.803320    3             
iter:   5  02:52:59  -5.97  -4.05  -269.803102    3             
iter:   6  02:54:04  -6.22  -4.17  -269.803111    2             
iter:   7  02:55:10  -6.40  -4.35  -269.803184    2             
iter:   8  02:56:15  -6.98  -4.47  -269.803158    2             
iter:   9  02:57:20  -6.79  -4.51  -269.803100    2             
iter:  10  02:58:26  -7.61  -4.73  -269.803107    2             

Converged after 10 iterations.

Dipole moment: (45.755865, -7.688809, 0.833650) |e|*Ang

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

Kinetic:       -620.376477
Potential:     +464.639467
External:        +0.000000
XC:            -124.761248
Entropy (-ST):   -0.522395
Local:          +10.956348
--------------------------
Free energy:   -270.064304
Extrapolated:  -269.803107

Fermi level: -1.63971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91942    0.23563
  0   296     -1.90295    0.23323
  0   297     -1.74523    0.18544
  0   298     -1.36282    0.01476

  1   295     -1.95944    0.24018
  1   296     -1.93965    0.23814
  1   297     -1.86705    0.22666
  1   298     -1.72968    0.17772


No gap

Forces in eV/Ang:
  0 Cu    0.00171   -0.00027    0.03658
  1 Cu    0.00124    0.00113    0.04568
  2 Cu    0.00172    0.00123    0.04459
  3 Cu    0.00149    0.00183    0.04625
  4 Cu    0.00735   -0.01332   -0.02173
  5 Cu   -0.00174    0.00210    0.00397
  6 Cu   -0.01184   -0.02404   -0.00194
  7 Cu   -0.00234   -0.00941    0.00626
  8 Cu    0.01887   -0.00594   -0.02070
  9 Cu    0.00750    0.00515    0.00395
 10 Cu   -0.00840    0.00021   -0.00153
 11 Cu   -0.00330    0.00084    0.00279
 12 Cu   -0.00853    0.02588   -0.02945
 13 Cu   -0.00956    0.00040   -0.00624
 14 Cu    0.00768   -0.00287    0.02545
 15 Cu   -0.00995    0.00584    0.02763
 16 Cu   -0.00101   -0.00105    0.04939
 17 Cu    0.00034    0.00136    0.03710
 18 Cu    0.00117    0.00088    0.03650
 19 Cu   -0.00185    0.00118    0.04495
 20 Cu   -0.01247   -0.03098   -0.01381
 21 Cu   -0.00375   -0.01670    0.00008
 22 Cu   -0.01706   -0.01035   -0.02022
 23 Cu   -0.00008   -0.00037    0.00364
 24 Cu    0.00221   -0.00065    0.00485
 25 Cu    0.00017    0.00983   -0.00769
 26 Cu    0.00100   -0.00427    0.00440
 27 Cu    0.00372    0.00254    0.01631
 28 Cu   -0.00056    0.01332    0.02811
 29 Cu    0.00155    0.00808    0.01039
 30 Cu   -0.00131    0.00079    0.04908
 31 Cu   -0.00061    0.00064    0.03807
 32 Cu   -0.00977    0.00113   -0.01107
 33 Cu   -0.01276   -0.01653   -0.03130
 34 Cu   -0.00945   -0.00278    0.00138
 35 Cu   -0.00066    0.00925    0.01148
 36 Cu   -0.00444   -0.00288    0.02516
 37 Cu    0.06114   -0.05713   -0.23785
 38 Cu    0.00191    0.00058    0.04370
 39 Cu    0.00307    0.00081    0.04693
 40 Cu   -0.00992   -0.00960   -0.04579
 41 Cu    0.00488   -0.01130   -0.02847
 42 Cu    0.00682   -0.01104   -0.02725
 43 Cu    0.00249    0.00180    0.00174
 44 Cu   -0.00205    0.00581    0.00899
 45 Cu    0.00291    0.00285    0.02061
 46 Cu   -0.00053    0.00150    0.00574
 47 Cu   -0.00075    0.00677    0.02918
 48 H     0.04691   -0.11437   -0.16855
 49 H     0.18562   -0.06837    0.58328
 50 H    -0.38694   -0.01587   -0.08515
 51 H     0.02063   -0.02002    0.00570
 52 H     0.00793   -0.00740   -0.01378
 53 H     0.01953    0.06941   -0.02930
 54 H     0.00745    0.03343   -0.03261
 55 H     0.06081   -0.02742   -0.01430
 56 H     0.02857    0.02885   -0.00922
 57 H     0.00410    0.04169   -0.00093
 58 H     0.00638    0.02874   -0.01606
 59 H     0.00572    0.01452   -0.01864
 60 H     0.01259    0.03556    0.00395
 61 H    -0.01029   -0.00841   -0.01489
 62 H    -0.04487    0.07105    0.00604
 63 H     0.01942    0.02633   -0.04641
 64 H    -0.00016    0.00399   -0.01106
 65 H    -0.01168   -0.01547   -0.00535
 66 O    -0.02658   -0.11803   -0.31653
 67 O     0.01610   -0.07563    0.01470
 68 O    -0.03054    0.08867   -0.00288
 69 O     0.14541    0.00450   -0.14288
 70 O    -0.01923    0.02967    0.01020
 71 O    -0.00613    0.06135    0.01308
 72 O     0.00577    0.04624    0.00555
 73 O    -0.00837   -0.00001   -0.00212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148813    1.469114   14.205349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440304    3.683682   14.190339    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731707    1.467894   14.203255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016610    3.684223   14.206259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289792    4.403799   16.350768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009672    2.187585   16.340939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717805    4.415761   16.287129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432467    2.185280   16.308501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728257    5.918363   14.198586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015415    8.137534   14.200144    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294936    5.902990   14.207565    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577499    8.142263   14.191464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577417    6.638914   16.289888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288876    8.859042   16.325165    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008638    6.636850   16.322002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298792    1.460733   14.212094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577106    3.685363   14.199920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149560    4.414997   16.283745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563086    2.198461   16.355617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157665    5.914774   14.190253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440783    8.138882   14.189864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718694    8.866236   16.287183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432765    6.638579   16.310511    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145238    8.868415   16.283294    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276243    1.747164   19.567478    ( 0.0000,  0.0000,  0.0000)
  49 H      7.226716    2.604585   18.350904    ( 0.0000,  0.0000,  0.0000)
  50 H      6.318369    2.409649   19.972559    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029317    4.584426   19.654603    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180116    4.510022   18.552101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770508    3.974135   19.667872    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375932    4.846931   18.522681    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750587    1.479978   20.112794    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685617    3.117412   20.134253    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348751    6.146045   19.664895    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359820    7.037475   18.544918    ( 0.0000,  0.0000,  0.0000)
  59 H      6.141298    6.813847   20.082337    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032479    8.998890   19.647257    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191142    8.929279   18.549190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809228    8.436511   19.695961    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368022    9.319986   18.528446    ( 0.0000,  0.0000,  0.0000)
  64 H      4.686156    5.902368   20.065919    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633688    7.607288   20.073872    ( 0.0000,  0.0000,  0.0000)
  66 O      7.400855    2.578801   19.415213    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043794    4.529278   19.563814    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322708    0.393199   19.548172    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223389    2.310814   20.471308    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489014    6.992462   19.558750    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045878    8.921949   19.560706    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331248    4.803809   19.543333    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134749    6.761266   20.452796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:29  -4.28   +inf  -269.807418    3             
iter:   2  03:03:35  -5.31  -3.59  -269.806455    3             
iter:   3  03:04:40  -5.86  -3.66  -269.806065    2             
iter:   4  03:05:45  -5.66  -3.85  -269.805803    3             
iter:   5  03:06:51  -5.95  -4.03  -269.805586    3             
iter:   6  03:07:56  -6.21  -4.15  -269.805584    2             
iter:   7  03:09:01  -6.37  -4.32  -269.805652    2             
iter:   8  03:10:07  -6.95  -4.47  -269.805635    2             
iter:   9  03:11:12  -6.82  -4.50  -269.805575    2             
iter:  10  03:12:17  -7.49  -4.71  -269.805580    2             

Converged after 10 iterations.

Dipole moment: (45.754267, -7.571272, 0.834092) |e|*Ang

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

Kinetic:       -620.273335
Potential:     +464.559420
External:        +0.000000
XC:            -124.784698
Entropy (-ST):   -0.522353
Local:          +10.954210
--------------------------
Free energy:   -270.066757
Extrapolated:  -269.805580

Fermi level: -1.63951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91920    0.23563
  0   296     -1.90280    0.23324
  0   297     -1.74510    0.18548
  0   298     -1.36267    0.01476

  1   295     -1.95895    0.24016
  1   296     -1.93964    0.23816
  1   297     -1.86674    0.22664
  1   298     -1.72953    0.17775


No gap

Forces in eV/Ang:
  0 Cu    0.00172   -0.00011    0.03640
  1 Cu    0.00121    0.00123    0.04550
  2 Cu    0.00170    0.00136    0.04446
  3 Cu    0.00151    0.00193    0.04616
  4 Cu    0.00802   -0.01280   -0.02100
  5 Cu   -0.00232    0.00300    0.00485
  6 Cu   -0.01156   -0.02391    0.00034
  7 Cu   -0.00153   -0.00872    0.00794
  8 Cu    0.02205   -0.00808   -0.02544
  9 Cu    0.00813    0.00539    0.00493
 10 Cu   -0.00905   -0.00037   -0.00119
 11 Cu   -0.00485    0.00125    0.00029
 12 Cu   -0.00905    0.02429   -0.03335
 13 Cu   -0.00918    0.00162   -0.00845
 14 Cu    0.00606   -0.00220    0.02593
 15 Cu   -0.00825    0.00528    0.02819
 16 Cu   -0.00104   -0.00115    0.04932
 17 Cu    0.00025    0.00137    0.03696
 18 Cu    0.00114    0.00071    0.03638
 19 Cu   -0.00178    0.00115    0.04486
 20 Cu   -0.01246   -0.03133   -0.01390
 21 Cu   -0.00360   -0.01718    0.00083
 22 Cu   -0.01708   -0.01109   -0.01918
 23 Cu    0.00017   -0.00023    0.00453
 24 Cu    0.00153   -0.00056    0.00527
 25 Cu   -0.00018    0.01158   -0.00891
 26 Cu    0.00112   -0.00452    0.00527
 27 Cu    0.00412    0.00318    0.01647
 28 Cu   -0.00187    0.01115    0.02882
 29 Cu    0.00031    0.01000    0.01074
 30 Cu   -0.00130    0.00080    0.04897
 31 Cu   -0.00059    0.00066    0.03793
 32 Cu   -0.00988    0.00196   -0.00914
 33 Cu   -0.01340   -0.01638   -0.02981
 34 Cu   -0.01204   -0.00494   -0.00258
 35 Cu   -0.00006    0.01123    0.00872
 36 Cu   -0.00399   -0.00199    0.02355
 37 Cu    0.06247   -0.05887   -0.25724
 38 Cu    0.00197    0.00042    0.04360
 39 Cu    0.00310    0.00076    0.04677
 40 Cu   -0.00979   -0.00960   -0.04618
 41 Cu    0.00482   -0.01091   -0.02859
 42 Cu    0.00681   -0.01090   -0.02807
 43 Cu    0.00269    0.00222    0.00201
 44 Cu   -0.00179    0.00501    0.00953
 45 Cu    0.00278    0.00293    0.02157
 46 Cu   -0.00017    0.00191    0.00552
 47 Cu    0.00078    0.00355    0.03044
 48 H     0.03438   -0.05827   -0.14828
 49 H     0.14627   -0.03774    0.53718
 50 H    -0.37378   -0.02529   -0.08218
 51 H     0.01685   -0.01964    0.00470
 52 H     0.00859   -0.00819   -0.01670
 53 H     0.03033    0.06925   -0.02815
 54 H     0.00975    0.03782   -0.03314
 55 H     0.06000   -0.03866   -0.02129
 56 H     0.02145    0.03981   -0.01270
 57 H     0.00581    0.04266   -0.00236
 58 H     0.00563    0.03048   -0.01685
 59 H     0.00796    0.01466   -0.02019
 60 H     0.00622    0.03797    0.00324
 61 H    -0.01310   -0.00724   -0.01305
 62 H    -0.04854    0.06939    0.00239
 63 H     0.01843    0.02676   -0.04742
 64 H     0.00143    0.00482   -0.01024
 65 H    -0.01209   -0.01629   -0.00310
 66 O     0.02878   -0.19146   -0.25671
 67 O     0.01697   -0.07963    0.02033
 68 O    -0.02130    0.06649   -0.00271
 69 O     0.13543    0.01513   -0.13566
 70 O    -0.01948    0.02700    0.01337
 71 O     0.00567    0.06487    0.01132
 72 O     0.00024    0.03913    0.00674
 73 O    -0.00914   -0.00160   -0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148381    1.469865   14.206220    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440379    3.683968   14.190224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731759    1.468314   14.203337    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016994    3.684245   14.207080    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289879    4.404726   16.351682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009289    2.187644   16.341806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718281    4.415931   16.287109    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432154    2.185931   16.308882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728278    5.918593   14.198337    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015720    8.137745   14.200122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295086    5.902770   14.207695    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577503    8.142475   14.191324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577590    6.639317   16.289614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289052    8.859884   16.325524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008996    6.637016   16.321729    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299162    1.461315   14.213389    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577030    3.685281   14.201104    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149727    4.415130   16.284161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563385    2.198488   16.357360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157717    5.914811   14.190179    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440630    8.139526   14.189808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718791    8.866517   16.286958    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432857    6.638980   16.310027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144935    8.869487   16.283433    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272628    1.741494   19.560683    ( 0.0000,  0.0000,  0.0000)
  49 H      7.235296    2.599115   18.343002    ( 0.0000,  0.0000,  0.0000)
  50 H      6.319084    2.412102   19.962219    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029857    4.584434   19.655210    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180119    4.511050   18.552267    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766922    3.976083   19.666225    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375382    4.846786   18.522127    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752497    1.480082   20.114483    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687548    3.115791   20.136540    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349070    6.147305   19.665334    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360568    7.038094   18.544947    ( 0.0000,  0.0000,  0.0000)
  59 H      6.139839    6.814396   20.083033    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032263    8.999615   19.647614    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190580    8.928278   18.549282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808134    8.440325   19.696875    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368335    9.321125   18.527138    ( 0.0000,  0.0000,  0.0000)
  64 H      4.685288    5.902242   20.065796    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632546    7.607305   20.073607    ( 0.0000,  0.0000,  0.0000)
  66 O      7.402303    2.576996   19.407255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044123    4.530133   19.564114    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320453    0.397564   19.547380    ( 0.0000,  0.0000,  0.0000)
  69 O      5.227947    2.310234   20.469559    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489315    6.993740   19.558918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044994    8.921502   19.560876    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330115    4.804211   19.543036    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133672    6.761475   20.453048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:18  -4.21   +inf  -269.809867    3             
iter:   2  03:16:23  -5.16  -3.53  -269.808743    3             
iter:   3  03:17:28  -5.82  -3.60  -269.808054    2             
iter:   4  03:18:34  -5.65  -3.85  -269.807809    3             
iter:   5  03:19:39  -5.97  -4.01  -269.807595    3             
iter:   6  03:20:45  -6.16  -4.13  -269.807593    2             
iter:   7  03:21:50  -6.36  -4.31  -269.807660    2             
iter:   8  03:22:56  -6.97  -4.45  -269.807646    2             
iter:   9  03:24:01  -6.76  -4.47  -269.807581    2             
iter:  10  03:25:07  -7.56  -4.72  -269.807584    2             

Converged after 10 iterations.

Dipole moment: (45.782862, -7.457628, 0.834087) |e|*Ang

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

Kinetic:       -620.180242
Potential:     +464.489990
External:        +0.000000
XC:            -124.808511
Entropy (-ST):   -0.522313
Local:          +10.952336
--------------------------
Free energy:   -270.068740
Extrapolated:  -269.807584

Fermi level: -1.63973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91938    0.23562
  0   296     -1.90306    0.23324
  0   297     -1.74538    0.18551
  0   298     -1.36294    0.01477

  1   295     -1.95886    0.24013
  1   296     -1.94005    0.23818
  1   297     -1.86678    0.22660
  1   298     -1.72982    0.17778


No gap

Forces in eV/Ang:
  0 Cu    0.00174   -0.00006    0.03617
  1 Cu    0.00122    0.00130    0.04546
  2 Cu    0.00166    0.00143    0.04434
  3 Cu    0.00151    0.00198    0.04612
  4 Cu    0.00887   -0.01230   -0.01995
  5 Cu   -0.00292    0.00398    0.00592
  6 Cu   -0.01112   -0.02380    0.00345
  7 Cu   -0.00051   -0.00783    0.01010
  8 Cu    0.02545   -0.01049   -0.03092
  9 Cu    0.00847    0.00541    0.00594
 10 Cu   -0.00955   -0.00096   -0.00083
 11 Cu   -0.00641    0.00168   -0.00295
 12 Cu   -0.00882    0.02094   -0.03703
 13 Cu   -0.00814    0.00295   -0.01127
 14 Cu    0.00367   -0.00121    0.02634
 15 Cu   -0.00558    0.00406    0.02770
 16 Cu   -0.00107   -0.00115    0.04933
 17 Cu    0.00010    0.00142    0.03672
 18 Cu    0.00114    0.00062    0.03625
 19 Cu   -0.00169    0.00114    0.04471
 20 Cu   -0.01242   -0.03159   -0.01385
 21 Cu   -0.00329   -0.01785    0.00178
 22 Cu   -0.01718   -0.01212   -0.01781
 23 Cu    0.00051   -0.00015    0.00538
 24 Cu    0.00067   -0.00024    0.00564
 25 Cu   -0.00048    0.01344   -0.01027
 26 Cu    0.00120   -0.00442    0.00625
 27 Cu    0.00456    0.00431    0.01690
 28 Cu   -0.00334    0.00798    0.02845
 29 Cu   -0.00118    0.01238    0.01116
 30 Cu   -0.00129    0.00073    0.04891
 31 Cu   -0.00058    0.00065    0.03793
 32 Cu   -0.01021    0.00302   -0.00672
 33 Cu   -0.01431   -0.01613   -0.02775
 34 Cu   -0.01487   -0.00730   -0.00813
 35 Cu    0.00064    0.01332    0.00408
 36 Cu   -0.00317   -0.00067    0.02172
 37 Cu    0.06165   -0.05842   -0.27617
 38 Cu    0.00200    0.00031    0.04352
 39 Cu    0.00315    0.00073    0.04651
 40 Cu   -0.00972   -0.00953   -0.04640
 41 Cu    0.00483   -0.01041   -0.02851
 42 Cu    0.00675   -0.01083   -0.02877
 43 Cu    0.00276    0.00261    0.00220
 44 Cu   -0.00134    0.00395    0.01003
 45 Cu    0.00218    0.00322    0.02276
 46 Cu    0.00008    0.00233    0.00589
 47 Cu    0.00322   -0.00053    0.03145
 48 H     0.05247   -0.04705   -0.12248
 49 H     0.11545   -0.01345    0.51173
 50 H    -0.35023   -0.04246   -0.07729
 51 H     0.01258   -0.01920    0.00384
 52 H     0.00851   -0.00952   -0.01386
 53 H     0.03695    0.05966   -0.02494
 54 H     0.01188    0.04240   -0.02426
 55 H     0.06009   -0.05049   -0.03114
 56 H     0.01324    0.05264   -0.01819
 57 H     0.00624    0.04431   -0.00311
 58 H     0.00509    0.03215   -0.01160
 59 H     0.01064    0.01420   -0.02194
 60 H    -0.00316    0.04029    0.00246
 61 H    -0.01581   -0.00517   -0.01076
 62 H    -0.04674    0.07055   -0.00312
 63 H     0.01732    0.02537   -0.03469
 64 H     0.00316    0.00517   -0.00905
 65 H    -0.01264   -0.01573   -0.00071
 66 O     0.02223   -0.18562   -0.22077
 67 O     0.01665   -0.08313    0.01917
 68 O    -0.00834    0.02963   -0.01450
 69 O     0.12913    0.02856   -0.12724
 70 O    -0.02028    0.02383    0.00918
 71 O     0.01894    0.06670    0.00988
 72 O     0.00158    0.03949   -0.00429
 73 O    -0.00904   -0.00334   -0.00599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148056    1.470633   14.206996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440518    3.684298   14.190147    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731755    1.468763   14.203447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017375    3.684246   14.207929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289902    4.405912   16.352384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008695    2.187692   16.342633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718765    4.416125   16.287148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431819    2.186650   16.309465    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728313    5.918848   14.198097    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016069    8.137982   14.200138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295256    5.902580   14.207768    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577515    8.142687   14.191218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577855    6.639811   16.289329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289194    8.860741   16.326053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009350    6.637309   16.321445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299468    1.461884   14.214799    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576961    3.685255   14.202460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149954    4.415275   16.284635    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564127    2.198142   16.358071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157791    5.914836   14.190132    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440434    8.140265   14.189808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718878    8.866783   16.286762    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432978    6.639456   16.309440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144640    8.870554   16.283732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269673    1.735586   19.554142    ( 0.0000,  0.0000,  0.0000)
  49 H      7.245472    2.593694   18.333812    ( 0.0000,  0.0000,  0.0000)
  50 H      6.319522    2.414802   19.950480    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030383    4.584441   19.655881    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180116    4.512182   18.552352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763172    3.978526   19.664411    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374826    4.847061   18.521496    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754481    1.479713   20.116179    ( 0.0000,  0.0000,  0.0000)
  56 H      4.689115    3.114257   20.139072    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349649    6.149070   19.665739    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361470    7.039201   18.544997    ( 0.0000,  0.0000,  0.0000)
  59 H      6.138229    6.815159   20.083729    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031774    9.000665   19.648004    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189645    8.926960   18.549331    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806526    8.444990   19.697774    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368708    9.322811   18.525536    ( 0.0000,  0.0000,  0.0000)
  64 H      4.684344    5.902092   20.065599    ( 0.0000,  0.0000,  0.0000)
  65 H      4.631067    7.607154   20.073368    ( 0.0000,  0.0000,  0.0000)
  66 O      7.405612    2.573123   19.399301    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044488    4.530778   19.564526    ( 0.0000,  0.0000,  0.0000)
  68 O      1.318654    0.401801   19.546340    ( 0.0000,  0.0000,  0.0000)
  69 O      5.232869    2.309841   20.467278    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489529    6.995320   19.559186    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044198    8.921320   19.560986    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328699    4.804990   19.542676    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132359    6.761643   20.453260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:12  -4.13   +inf  -269.811718    3             
iter:   2  03:30:17  -5.05  -3.48  -269.810492    3             
iter:   3  03:31:23  -5.77  -3.55  -269.809499    2             
iter:   4  03:32:28  -5.64  -3.84  -269.809269    3             
iter:   5  03:33:33  -5.97  -3.99  -269.809052    3             
iter:   6  03:34:39  -6.16  -4.11  -269.809045    2             
iter:   7  03:35:44  -6.33  -4.30  -269.809110    2             
iter:   8  03:36:50  -7.03  -4.44  -269.809099    2             
iter:   9  03:37:55  -6.68  -4.47  -269.809036    2             
iter:  10  03:39:01  -7.61  -4.73  -269.809037    2             

Converged after 10 iterations.

Dipole moment: (45.843537, -7.359416, 0.833384) |e|*Ang

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

Kinetic:       -620.082291
Potential:     +464.418931
External:        +0.000000
XC:            -124.834826
Entropy (-ST):   -0.522273
Local:          +10.950285
--------------------------
Free energy:   -270.070173
Extrapolated:  -269.809037

Fermi level: -1.64050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92012    0.23562
  0   296     -1.90388    0.23325
  0   297     -1.74619    0.18552
  0   298     -1.36377    0.01478

  1   295     -1.95933    0.24010
  1   296     -1.94101    0.23820
  1   297     -1.86732    0.22655
  1   298     -1.73071    0.17784


No gap

Forces in eV/Ang:
  0 Cu    0.00175    0.00010    0.03610
  1 Cu    0.00125    0.00134    0.04561
  2 Cu    0.00162    0.00158    0.04433
  3 Cu    0.00152    0.00196    0.04622
  4 Cu    0.00977   -0.01181   -0.01874
  5 Cu   -0.00337    0.00492    0.00680
  6 Cu   -0.01064   -0.02371    0.00692
  7 Cu    0.00052   -0.00688    0.01245
  8 Cu    0.02888   -0.01323   -0.03663
  9 Cu    0.00861    0.00545    0.00692
 10 Cu   -0.00981   -0.00169   -0.00061
 11 Cu   -0.00809    0.00253   -0.00656
 12 Cu   -0.00747    0.01593   -0.03971
 13 Cu   -0.00552    0.00463   -0.01430
 14 Cu    0.00094    0.00072    0.02623
 15 Cu   -0.00269    0.00225    0.02626
 16 Cu   -0.00112   -0.00124    0.04948
 17 Cu   -0.00009    0.00150    0.03663
 18 Cu    0.00116    0.00045    0.03626
 19 Cu   -0.00156    0.00115    0.04473
 20 Cu   -0.01243   -0.03175   -0.01365
 21 Cu   -0.00301   -0.01860    0.00289
 22 Cu   -0.01725   -0.01330   -0.01624
 23 Cu    0.00097   -0.00000    0.00632
 24 Cu   -0.00061   -0.00004    0.00594
 25 Cu   -0.00100    0.01546   -0.01137
 26 Cu    0.00129   -0.00414    0.00747
 27 Cu    0.00489    0.00545    0.01728
 28 Cu   -0.00420    0.00409    0.02735
 29 Cu   -0.00267    0.01440    0.01138
 30 Cu   -0.00127    0.00074    0.04900
 31 Cu   -0.00060    0.00060    0.03802
 32 Cu   -0.01072    0.00412   -0.00419
 33 Cu   -0.01526   -0.01570   -0.02550
 34 Cu   -0.01777   -0.00991   -0.01503
 35 Cu    0.00141    0.01554   -0.00228
 36 Cu   -0.00260    0.00114    0.01971
 37 Cu    0.05811   -0.05509   -0.28853
 38 Cu    0.00202    0.00010    0.04357
 39 Cu    0.00322    0.00074    0.04641
 40 Cu   -0.00960   -0.00944   -0.04636
 41 Cu    0.00484   -0.00980   -0.02808
 42 Cu    0.00673   -0.01079   -0.02924
 43 Cu    0.00289    0.00319    0.00244
 44 Cu   -0.00050    0.00225    0.01032
 45 Cu    0.00102    0.00331    0.02351
 46 Cu    0.00016    0.00244    0.00665
 47 Cu    0.00594   -0.00528    0.03137
 48 H     0.10041   -0.08456   -0.09123
 49 H     0.09536    0.00246    0.51261
 50 H    -0.31850   -0.06687   -0.06653
 51 H     0.01063   -0.01902    0.00301
 52 H     0.00793   -0.01169   -0.00576
 53 H     0.04072    0.04297   -0.02039
 54 H     0.01363    0.04683   -0.01423
 55 H     0.06718   -0.04955   -0.03828
 56 H     0.00692    0.06330   -0.02464
 57 H     0.00539    0.04557   -0.00314
 58 H     0.00410    0.03362   -0.00397
 59 H     0.01284    0.01294   -0.02372
 60 H    -0.00362    0.04158    0.00138
 61 H    -0.01671   -0.00200   -0.01079
 62 H    -0.04586    0.06204   -0.00917
 63 H     0.01582    0.02156   -0.01884
 64 H     0.00454    0.00382   -0.00791
 65 H    -0.01289   -0.01347    0.00149
 66 O    -0.04417   -0.10289   -0.22022
 67 O     0.01171   -0.08416    0.01245
 68 O     0.01338   -0.00195   -0.02505
 69 O     0.11975    0.03199   -0.12807
 70 O    -0.02221    0.02085    0.00247
 71 O     0.01887    0.06758    0.01297
 72 O     0.00656    0.04394   -0.01646
 73 O    -0.00568   -0.00374   -0.00730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147914    1.471368   14.207560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440730    3.684670   14.190120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731675    1.469226   14.203585    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017729    3.684230   14.208737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289867    4.407310   16.352748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007895    2.187750   16.343334    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719208    4.416376   16.287228    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431510    2.187403   16.310250    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728373    5.919132   14.197876    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016450    8.138246   14.200193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295442    5.902454   14.207743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577535    8.142898   14.191164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578237    6.640423   16.289022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289282    8.861534   16.326742    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009671    6.637780   16.321139    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299652    1.462393   14.216233    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576911    3.685320   14.203903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150258    4.415457   16.285135    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565360    2.197375   16.357347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157891    5.914845   14.190113    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440200    8.141082   14.189868    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718927    8.867017   16.286587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433130    6.640012   16.308733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144405    8.871512   16.284202    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268455    1.728777   19.548459    ( 0.0000,  0.0000,  0.0000)
  49 H      7.257490    2.588418   18.323659    ( 0.0000,  0.0000,  0.0000)
  50 H      6.320273    2.417430   19.937440    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030851    4.584500   19.656601    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180074    4.513415   18.552485    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759332    3.981269   19.662536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374280    4.847909   18.520976    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756609    1.478831   20.117804    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690057    3.112993   20.141809    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350520    6.151443   19.666095    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362535    7.040910   18.545223    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136482    6.816146   20.084412    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030947    9.002069   19.648404    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188246    8.925296   18.549314    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804390    8.450465   19.698542    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369111    9.325092   18.523928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.683334    5.901883   20.065332    ( 0.0000,  0.0000,  0.0000)
  65 H      4.629192    7.606849   20.073198    ( 0.0000,  0.0000,  0.0000)
  66 O      7.409790    2.568633   19.391328    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044792    4.531213   19.564918    ( 0.0000,  0.0000,  0.0000)
  68 O      1.317755    0.405352   19.544833    ( 0.0000,  0.0000,  0.0000)
  69 O      5.237910    2.309713   20.464566    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489627    6.997207   19.559439    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043475    8.921414   19.561072    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327051    4.806338   19.542021    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130834    6.761755   20.453411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:07  -4.10   +inf  -269.811534    3             
iter:   2  03:44:12  -5.14  -3.54  -269.810634    3             
iter:   3  03:45:17  -5.90  -3.61  -269.809973    2             
iter:   4  03:46:23  -5.53  -3.86  -269.809844    2             
iter:   5  03:47:28  -6.07  -4.00  -269.809645    3             
iter:   6  03:48:33  -6.18  -4.14  -269.809633    2             
iter:   7  03:49:38  -6.39  -4.32  -269.809680    2             
iter:   8  03:50:44  -7.09  -4.47  -269.809667    2             
iter:   9  03:51:49  -6.84  -4.52  -269.809611    2             
iter:  10  03:52:54  -7.59  -4.75  -269.809612    2             

Converged after 10 iterations.

Dipole moment: (45.916710, -7.284158, 0.832657) |e|*Ang

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

Kinetic:       -620.045189
Potential:     +464.398841
External:        +0.000000
XC:            -124.849739
Entropy (-ST):   -0.522233
Local:          +10.947592
--------------------------
Free energy:   -270.070728
Extrapolated:  -269.809612

Fermi level: -1.64136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92096    0.23561
  0   296     -1.90477    0.23326
  0   297     -1.74708    0.18554
  0   298     -1.36467    0.01478

  1   295     -1.95990    0.24007
  1   296     -1.94205    0.23822
  1   297     -1.86787    0.22649
  1   298     -1.73171    0.17791


No gap

Forces in eV/Ang:
  0 Cu    0.00169   -0.00006    0.03582
  1 Cu    0.00119    0.00136    0.04552
  2 Cu    0.00166    0.00143    0.04417
  3 Cu    0.00156    0.00187    0.04612
  4 Cu    0.01051   -0.01121   -0.01772
  5 Cu   -0.00372    0.00554    0.00704
  6 Cu   -0.00995   -0.02349    0.01054
  7 Cu    0.00151   -0.00618    0.01455
  8 Cu    0.03173   -0.01589   -0.04179
  9 Cu    0.00804    0.00496    0.00792
 10 Cu   -0.00999   -0.00228   -0.00037
 11 Cu   -0.00935    0.00338   -0.00991
 12 Cu   -0.00519    0.00988   -0.04316
 13 Cu   -0.00153    0.00666   -0.01882
 14 Cu   -0.00167    0.00270    0.02531
 15 Cu   -0.00021    0.00001    0.02336
 16 Cu   -0.00122   -0.00099    0.04949
 17 Cu   -0.00031    0.00164    0.03643
 18 Cu    0.00116    0.00059    0.03612
 19 Cu   -0.00144    0.00116    0.04472
 20 Cu   -0.01238   -0.03188   -0.01386
 21 Cu   -0.00280   -0.01914    0.00359
 22 Cu   -0.01721   -0.01434   -0.01495
 23 Cu    0.00154   -0.00004    0.00662
 24 Cu   -0.00188    0.00036    0.00570
 25 Cu   -0.00140    0.01735   -0.01227
 26 Cu    0.00146   -0.00305    0.00865
 27 Cu    0.00510    0.00627    0.01742
 28 Cu   -0.00401    0.00044    0.02476
 29 Cu   -0.00370    0.01552    0.01144
 30 Cu   -0.00125    0.00038    0.04889
 31 Cu   -0.00057    0.00051    0.03789
 32 Cu   -0.01132    0.00500   -0.00171
 33 Cu   -0.01619   -0.01493   -0.02317
 34 Cu   -0.01989   -0.01223   -0.02252
 35 Cu    0.00229    0.01713   -0.00965
 36 Cu   -0.00261    0.00278    0.01642
 37 Cu    0.05266   -0.04954   -0.29676
 38 Cu    0.00211    0.00023    0.04350
 39 Cu    0.00332    0.00079    0.04629
 40 Cu   -0.00950   -0.00941   -0.04658
 41 Cu    0.00482   -0.00929   -0.02800
 42 Cu    0.00670   -0.01060   -0.03002
 43 Cu    0.00277    0.00373    0.00230
 44 Cu    0.00030    0.00045    0.00995
 45 Cu   -0.00072    0.00391    0.02380
 46 Cu   -0.00031    0.00225    0.00819
 47 Cu    0.00854   -0.00985    0.02936
 48 H     0.13016   -0.09984   -0.06656
 49 H     0.07903    0.01315    0.52924
 50 H    -0.28651   -0.09165   -0.05026
 51 H     0.00968   -0.01886    0.00153
 52 H     0.00740   -0.01499    0.00026
 53 H     0.04788    0.03061   -0.01705
 54 H     0.01537    0.05096   -0.01581
 55 H     0.08023   -0.03256   -0.04115
 56 H     0.00673    0.06622   -0.03111
 57 H     0.00370    0.04505   -0.00294
 58 H     0.00152    0.03465   -0.00247
 59 H     0.01405    0.01075   -0.02574
 60 H     0.00861    0.04105    0.00031
 61 H    -0.01537    0.00225   -0.01180
 62 H    -0.05011    0.03583   -0.01518
 63 H     0.01527    0.01410   -0.01875
 64 H     0.00587    0.00116   -0.00685
 65 H    -0.01233   -0.00980    0.00334
 66 O    -0.09204   -0.04207   -0.22300
 67 O     0.00419   -0.08337    0.00955
 68 O     0.03832   -0.00859   -0.01632
 69 O     0.10833    0.02372   -0.13811
 70 O    -0.02592    0.01898    0.00334
 71 O     0.00523    0.06666    0.01803
 72 O     0.01089    0.03987   -0.01172
 73 O    -0.00116   -0.00327   -0.00831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148062    1.472001   14.207733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441018    3.685072   14.190161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731488    1.469688   14.203745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018025    3.684196   14.209408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289798    4.408842   16.352551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006913    2.187858   16.343733    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719540    4.416735   16.287301    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431291    2.188140   16.311213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728474    5.919446   14.197665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016850    8.138552   14.200274    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295641    5.902439   14.207556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577568    8.143129   14.191183    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578776    6.641189   16.288666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289301    8.862149   16.327551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009922    6.638493   16.320782    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299643    1.462776   14.217548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576899    3.685520   14.205297    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150653    4.415710   16.285580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567159    2.196122   16.354553    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158019    5.914831   14.190115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439926    8.141961   14.189979    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718881    8.867205   16.286401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433309    6.640656   16.307883    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144300    8.872209   16.284820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270207    1.720590   19.544455    ( 0.0000,  0.0000,  0.0000)
  49 H      7.271855    2.583346   18.313133    ( 0.0000,  0.0000,  0.0000)
  50 H      6.322298    2.419561   19.923282    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031217    4.584715   19.657341    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179941    4.514751   18.552802    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755600    3.984170   19.660727    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373764    4.849572   18.520565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.759134    1.477741   20.119412    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690091    3.112076   20.144774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351731    6.154568   19.666380    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363754    7.043408   18.545712    ( 0.0000,  0.0000,  0.0000)
  59 H      6.134566    6.817364   20.085075    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029965    9.003846   19.648774    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186272    8.923238   18.549169    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801541    8.456336   19.699014    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369510    9.328000   18.522339    ( 0.0000,  0.0000,  0.0000)
  64 H      4.682258    5.901529   20.064995    ( 0.0000,  0.0000,  0.0000)
  65 H      4.626819    7.606439   20.073159    ( 0.0000,  0.0000,  0.0000)
  66 O      7.413964    2.564986   19.383298    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044823    4.531488   19.565203    ( 0.0000,  0.0000,  0.0000)
  68 O      1.318534    0.407963   19.542983    ( 0.0000,  0.0000,  0.0000)
  69 O      5.242679    2.309700   20.461394    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489526    6.999446   19.559703    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042481    8.921779   19.561237    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325207    4.808361   19.541122    ( 0.0000,  0.0000,  0.0000)
  73 O      5.129136    6.761807   20.453478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:02  -4.00   +inf  -269.810682    3             
iter:   2  03:58:07  -5.27  -3.65  -269.810250    2             
iter:   3  03:59:12  -6.02  -3.71  -269.810037    2             
iter:   4  04:00:18  -5.24  -3.82  -269.810039    3             
iter:   5  04:01:23  -5.92  -3.96  -269.809748    2             
iter:   6  04:02:28  -6.00  -4.19  -269.809795    2             
iter:   7  04:03:34  -6.28  -4.30  -269.809676    2             
iter:   8  04:04:39  -7.31  -4.44  -269.809671    2             
iter:   9  04:05:45  -7.48  -4.59  -269.809673    2             

Converged after 9 iterations.

Dipole moment: (45.986343, -7.227362, 0.832731) |e|*Ang

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

Kinetic:       -620.024633
Potential:     +464.380701
External:        +0.000000
XC:            -124.848508
Entropy (-ST):   -0.522199
Local:          +10.943867
--------------------------
Free energy:   -270.070772
Extrapolated:  -269.809673

Fermi level: -1.64192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92145    0.23560
  0   296     -1.90537    0.23326
  0   297     -1.74766    0.18555
  0   298     -1.36523    0.01478

  1   295     -1.96017    0.24004
  1   296     -1.94273    0.23823
  1   297     -1.86794    0.22638
  1   298     -1.73240    0.17798


No gap

Forces in eV/Ang:
  0 Cu    0.00174   -0.00057    0.03447
  1 Cu    0.00114    0.00165    0.04471
  2 Cu    0.00175    0.00095    0.04302
  3 Cu    0.00177    0.00200    0.04507
  4 Cu    0.01160   -0.01033   -0.01706
  5 Cu   -0.00357    0.00584    0.00635
  6 Cu   -0.00916   -0.02303    0.01377
  7 Cu    0.00263   -0.00542    0.01634
  8 Cu    0.03425   -0.01885   -0.04922
  9 Cu    0.00728    0.00490    0.00678
 10 Cu   -0.00940   -0.00321   -0.00180
 11 Cu   -0.01029    0.00456   -0.01438
 12 Cu   -0.00368    0.00434   -0.04825
 13 Cu    0.00283    0.00960   -0.02699
 14 Cu   -0.00289    0.00559    0.02136
 15 Cu    0.00463   -0.00170    0.01495
 16 Cu   -0.00151   -0.00045    0.04895
 17 Cu   -0.00081    0.00153    0.03524
 18 Cu    0.00139    0.00106    0.03513
 19 Cu   -0.00128    0.00081    0.04383
 20 Cu   -0.01253   -0.03190   -0.01440
 21 Cu   -0.00247   -0.01983    0.00355
 22 Cu   -0.01729   -0.01573   -0.01428
 23 Cu    0.00181    0.00017    0.00586
 24 Cu   -0.00373    0.00043    0.00393
 25 Cu   -0.00189    0.01924   -0.01357
 26 Cu    0.00152   -0.00245    0.00768
 27 Cu    0.00467    0.00469    0.01444
 28 Cu   -0.00548   -0.00425    0.01692
 29 Cu   -0.00493    0.01456    0.00918
 30 Cu   -0.00140   -0.00029    0.04803
 31 Cu   -0.00071    0.00072    0.03718
 32 Cu   -0.01255    0.00597    0.00029
 33 Cu   -0.01752   -0.01341   -0.02139
 34 Cu   -0.02229   -0.01434   -0.03352
 35 Cu    0.00275    0.01909   -0.02075
 36 Cu   -0.00286    0.00677    0.00900
 37 Cu    0.04288   -0.03997   -0.30462
 38 Cu    0.00216    0.00062    0.04268
 39 Cu    0.00365    0.00060    0.04526
 40 Cu   -0.00948   -0.00963   -0.04686
 41 Cu    0.00502   -0.00907   -0.02820
 42 Cu    0.00677   -0.01051   -0.03095
 43 Cu    0.00279    0.00483    0.00101
 44 Cu    0.00181   -0.00266    0.00807
 45 Cu   -0.00176    0.00355    0.02024
 46 Cu   -0.00031    0.00119    0.00751
 47 Cu    0.01242   -0.01686    0.02042
 48 H     0.09703   -0.02572   -0.06356
 49 H     0.06146    0.02098    0.54767
 50 H    -0.26181   -0.10813   -0.03442
 51 H     0.00432   -0.01826   -0.00036
 52 H     0.00733   -0.01915   -0.00190
 53 H     0.05818    0.02912   -0.01674
 54 H     0.01645    0.05416   -0.02755
 55 H     0.08895   -0.01385   -0.04475
 56 H     0.01802    0.05551   -0.03625
 57 H     0.00144    0.04227   -0.00199
 58 H    -0.00307    0.03529   -0.00994
 59 H     0.01359    0.00777   -0.02773
 60 H     0.01881    0.03962    0.00117
 61 H    -0.01332    0.00666   -0.00671
 62 H    -0.05197    0.00796   -0.02162
 63 H     0.01790    0.00374   -0.03669
 64 H     0.00775   -0.00101   -0.00534
 65 H    -0.01106   -0.00540    0.00482
 66 O    -0.05664   -0.09592   -0.19464
 67 O     0.00089   -0.08081    0.01881
 68 O     0.03871   -0.00057    0.01556
 69 O     0.10608    0.02651   -0.14973
 70 O    -0.02868    0.01958    0.01570
 71 O     0.00211    0.05930    0.01689
 72 O     0.01240    0.02494    0.01022
 73 O     0.00281   -0.00318   -0.00973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148607    1.472437   14.207252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441369    3.685498   14.190224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731183    1.470119   14.203874    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018234    3.684159   14.209797    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289718    4.410391   16.351513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005827    2.188091   16.343547    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719719    4.417281   16.287234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431297    2.188811   16.312158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728627    5.919798   14.197422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017233    8.138904   14.200317    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295848    5.902597   14.207125    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577617    8.143394   14.191235    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579484    6.642074   16.288153    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289200    8.862439   16.328276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010060    6.639448   16.320285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299355    1.462965   14.218463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576937    3.685915   14.206359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151137    4.416129   16.285775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569458    2.194448   16.348971    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158179    5.914806   14.190085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439633    8.142838   14.190075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718699    8.867319   16.286070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433515    6.641360   16.306824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144442    8.872414   16.285365    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274490    1.712908   19.542430    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288723    2.578515   18.303209    ( 0.0000,  0.0000,  0.0000)
  50 H      6.326450    2.420896   19.908435    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031329    4.585232   19.658054    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179674    4.516181   18.553245    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752338    3.987292   19.659076    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373283    4.852219   18.519966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.762264    1.476946   20.121134    ( 0.0000,  0.0000,  0.0000)
  56 H      4.689294    3.111223   20.148064    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353282    6.158460   19.666597    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365040    7.046799   18.546309    ( 0.0000,  0.0000,  0.0000)
  59 H      6.132423    6.818765   20.085718    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029050    9.005937   19.649115    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183682    8.920785   18.548995    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797885    8.461936   19.699015    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369936    9.331398   18.520316    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681130    5.900958   20.064614    ( 0.0000,  0.0000,  0.0000)
  65 H      4.623910    7.606036   20.073307    ( 0.0000,  0.0000,  0.0000)
  66 O      7.419085    2.560947   19.375923    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044457    4.531726   19.565605    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321125    0.409832   19.541618    ( 0.0000,  0.0000,  0.0000)
  69 O      5.246966    2.309894   20.457830    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489174    7.002107   19.560314    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041072    8.922219   19.561453    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323190    4.810839   19.540532    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127324    6.761797   20.453441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:41  -3.90   +inf  -269.813248    3             
iter:   2  04:12:46  -4.79  -3.36  -269.811519    3             
iter:   3  04:13:52  -5.63  -3.47  -269.809620    3             
iter:   4  04:14:57  -5.56  -3.76  -269.809337    3             
iter:   5  04:16:02  -5.71  -3.87  -269.809329    3             
iter:   6  04:17:08  -6.28  -4.07  -269.809325    2             
iter:   7  04:18:13  -5.97  -4.13  -269.809203    2             
iter:   8  04:19:18  -7.21  -4.28  -269.809172    2             
iter:   9  04:20:24  -6.52  -4.41  -269.809171    2             
iter:  10  04:21:29  -7.18  -4.65  -269.809193    2             
iter:  11  04:22:35  -7.43  -4.75  -269.809188    2             

Converged after 11 iterations.

Dipole moment: (46.075832, -7.151421, 0.829537) |e|*Ang

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

Kinetic:       -620.360478
Potential:     +464.674866
External:        +0.000000
XC:            -124.807881
Entropy (-ST):   -0.522083
Local:          +10.945346
--------------------------
Free energy:   -270.070229
Extrapolated:  -269.809188

Fermi level: -1.64375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92351    0.23564
  0   296     -1.90717    0.23326
  0   297     -1.74932    0.18547
  0   298     -1.36725    0.01481

  1   295     -1.96204    0.24005
  1   296     -1.94463    0.23824
  1   297     -1.86963    0.22635
  1   298     -1.73457    0.17816


No gap

Forces in eV/Ang:
  0 Cu    0.00140   -0.00009    0.03706
  1 Cu    0.00141    0.00115    0.04734
  2 Cu    0.00165    0.00157    0.04577
  3 Cu    0.00126    0.00149    0.04789
  4 Cu    0.01139   -0.01125   -0.01582
  5 Cu   -0.00346    0.00612    0.00556
  6 Cu   -0.00832   -0.02394    0.01676
  7 Cu    0.00269   -0.00469    0.01845
  8 Cu    0.03451   -0.02133   -0.05151
  9 Cu    0.00595    0.00303    0.00838
 10 Cu   -0.00830   -0.00423   -0.00146
 11 Cu   -0.01085    0.00519   -0.01460
 12 Cu   -0.00117   -0.00326   -0.04354
 13 Cu    0.00929    0.01066   -0.02574
 14 Cu   -0.00217    0.00628    0.02756
 15 Cu    0.00589   -0.00347    0.01801
 16 Cu   -0.00102   -0.00100    0.05107
 17 Cu   -0.00058    0.00206    0.03757
 18 Cu    0.00097    0.00070    0.03738
 19 Cu   -0.00117    0.00137    0.04612
 20 Cu   -0.01181   -0.03056   -0.01413
 21 Cu   -0.00251   -0.02032    0.00428
 22 Cu   -0.01646   -0.01618   -0.01337
 23 Cu    0.00223    0.00065    0.00723
 24 Cu   -0.00601    0.00130    0.00480
 25 Cu   -0.00221    0.02099   -0.01110
 26 Cu    0.00199   -0.00016    0.00862
 27 Cu    0.00134    0.00231    0.02025
 28 Cu   -0.00550   -0.00318    0.01938
 29 Cu   -0.00490    0.01239    0.01504
 30 Cu   -0.00097    0.00022    0.05056
 31 Cu   -0.00044    0.00021    0.03951
 32 Cu   -0.01278    0.00620    0.00213
 33 Cu   -0.01752   -0.01333   -0.01981
 34 Cu   -0.02229   -0.01575   -0.04000
 35 Cu    0.00349    0.01811   -0.02820
 36 Cu   -0.00474    0.00502    0.01559
 37 Cu    0.03283   -0.02965   -0.28152
 38 Cu    0.00209    0.00014    0.04490
 39 Cu    0.00331    0.00104    0.04745
 40 Cu   -0.00932   -0.00853   -0.04604
 41 Cu    0.00430   -0.00724   -0.02694
 42 Cu    0.00633   -0.01043   -0.03118
 43 Cu    0.00251    0.00656    0.00076
 44 Cu    0.00339   -0.00518    0.00652
 45 Cu    0.00027    0.00631    0.02626
 46 Cu    0.00106   -0.00156    0.01521
 47 Cu    0.01295   -0.01444    0.02480
 48 H     0.05931    0.05066   -0.06694
 49 H     0.03723    0.02592    0.56859
 50 H    -0.24769   -0.11683   -0.01413
 51 H    -0.00352   -0.01609   -0.00352
 52 H     0.00592   -0.02372   -0.00123
 53 H     0.06613    0.02651   -0.01731
 54 H     0.01512    0.05466   -0.02277
 55 H     0.08160   -0.00642   -0.05492
 56 H     0.03235    0.04143   -0.04645
 57 H    -0.00164    0.03682   -0.00026
 58 H    -0.00735    0.03475   -0.01061
 59 H     0.01267    0.00461   -0.02996
 60 H     0.01229    0.03597    0.00415
 61 H    -0.00985    0.01216    0.00355
 62 H    -0.03524   -0.00168   -0.03090
 63 H     0.02059   -0.00935   -0.02911
 64 H     0.01013   -0.00087   -0.00353
 65 H    -0.00707   -0.00231    0.00573
 66 O    -0.03088   -0.13640   -0.18563
 67 O     0.00335   -0.07092    0.01763
 68 O    -0.01010   -0.00142    0.01293
 69 O     0.11880    0.03647   -0.15311
 70 O    -0.01885    0.02988    0.00793
 71 O     0.02367    0.04457    0.00184
 72 O     0.00991    0.02740   -0.00137
 73 O     0.00107   -0.00017   -0.01224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149669    1.472541   14.205849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441759    3.685889   14.190341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730751    1.470476   14.203947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018316    3.684127   14.209811    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289692    4.411723   16.349491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004815    2.188509   16.342651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719741    4.418068   16.287177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431623    2.189348   16.313209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728854    5.920214   14.197153    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017531    8.139337   14.200314    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296055    5.903024   14.206435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577702    8.143765   14.191332    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580294    6.643017   16.287617    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288938    8.862361   16.328984    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010058    6.640635   16.319784    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298718    1.462868   14.218693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577053    3.686517   14.206779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151654    4.416675   16.285904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572221    2.192418   16.340242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158372    5.914807   14.189984    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439353    8.143641   14.190077    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718418    8.867421   16.285721    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433799    6.642040   16.305723    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144903    8.872068   16.285969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280757    1.708368   19.542828    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308130    2.574006   18.295195    ( 0.0000,  0.0000,  0.0000)
  50 H      6.333704    2.421177   19.893599    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030885    4.586356   19.658638    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179164    4.517719   18.553842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750036    3.990687   19.657701    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372771    4.856065   18.519262    ( 0.0000,  0.0000,  0.0000)
  55 H      4.765856    1.476789   20.123057    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687802    3.109977   20.151775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355181    6.163103   19.666778    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366293    7.051243   18.547035    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129934    6.820291   20.086346    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027981    9.008221   19.649487    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180414    8.917934   18.549089    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793787    8.466933   19.698191    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370415    9.335059   18.518022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.679972    5.900135   20.064232    ( 0.0000,  0.0000,  0.0000)
  65 H      4.620451    7.605757   20.073721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.426211    2.555157   19.369514    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043688    4.532318   19.566109    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324310    0.410865   19.540782    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250871    2.310691   20.454368    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488880    7.005630   19.561117    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039807    8.922266   19.561248    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320904    4.814092   19.539958    ( 0.0000,  0.0000,  0.0000)
  73 O      5.125286    6.761817   20.453237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:35  -3.82   +inf  -269.812985    3             
iter:   2  04:26:40  -4.82  -3.35  -269.811051    3             
iter:   3  04:27:46  -5.47  -3.45  -269.809330    3             
iter:   4  04:28:51  -5.38  -3.64  -269.808787    3             
iter:   5  04:29:56  -5.57  -3.83  -269.808886    2             
iter:   6  04:31:02  -5.80  -3.92  -269.808747    2             
iter:   7  04:32:07  -5.74  -4.14  -269.808628    3             
iter:   8  04:33:12  -6.48  -4.18  -269.808544    2             
iter:   9  04:34:18  -6.04  -4.23  -269.808595    2             
iter:  10  04:35:23  -7.33  -4.51  -269.808540    2             
iter:  11  04:36:29  -7.32  -4.66  -269.808557    2             
iter:  12  04:37:34  -7.81  -4.90  -269.808558    2             

Converged after 12 iterations.

Dipole moment: (46.201499, -7.021454, 0.828097) |e|*Ang

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

Kinetic:       -620.199207
Potential:     +464.546107
External:        +0.000000
XC:            -124.842573
Entropy (-ST):   -0.522027
Local:          +10.948130
--------------------------
Free energy:   -270.069571
Extrapolated:  -269.808558

Fermi level: -1.64555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92560    0.23568
  0   296     -1.90898    0.23326
  0   297     -1.75100    0.18541
  0   298     -1.36907    0.01481

  1   295     -1.96403    0.24006
  1   296     -1.94643    0.23824
  1   297     -1.87067    0.22619
  1   298     -1.73661    0.17828


No gap

Forces in eV/Ang:
  0 Cu    0.00136   -0.00068    0.03468
  1 Cu    0.00164    0.00192    0.04542
  2 Cu    0.00161    0.00124    0.04376
  3 Cu    0.00109    0.00208    0.04614
  4 Cu    0.01146   -0.01048   -0.01618
  5 Cu   -0.00250    0.00574    0.00243
  6 Cu   -0.00750   -0.02326    0.01684
  7 Cu    0.00263   -0.00418    0.01833
  8 Cu    0.03439   -0.02344   -0.05397
  9 Cu    0.00419    0.00283    0.00638
 10 Cu   -0.00758   -0.00544   -0.00360
 11 Cu   -0.01162    0.00714   -0.01795
 12 Cu    0.00232   -0.01002   -0.03997
 13 Cu    0.01680    0.01027   -0.02664
 14 Cu   -0.00165    0.00686    0.02610
 15 Cu    0.00540   -0.00572    0.01374
 16 Cu   -0.00102   -0.00052    0.04893
 17 Cu   -0.00101    0.00137    0.03522
 18 Cu    0.00112    0.00129    0.03517
 19 Cu   -0.00094    0.00045    0.04376
 20 Cu   -0.01140   -0.03013   -0.01525
 21 Cu   -0.00246   -0.02098    0.00267
 22 Cu   -0.01585   -0.01691   -0.01501
 23 Cu    0.00127    0.00100    0.00588
 24 Cu   -0.00884    0.00060    0.00328
 25 Cu   -0.00225    0.02245   -0.01088
 26 Cu    0.00312    0.00038    0.00733
 27 Cu   -0.00114   -0.00038    0.02052
 28 Cu   -0.00398   -0.00119    0.01554
 29 Cu   -0.00447    0.00949    0.01455
 30 Cu   -0.00090   -0.00036    0.04847
 31 Cu   -0.00052    0.00096    0.03769
 32 Cu   -0.01377    0.00646    0.00154
 33 Cu   -0.01783   -0.01105   -0.02060
 34 Cu   -0.02126   -0.01665   -0.04968
 35 Cu    0.00501    0.01814   -0.03974
 36 Cu   -0.00684    0.00370    0.01533
 37 Cu    0.02056   -0.01741   -0.25319
 38 Cu    0.00194    0.00052    0.04296
 39 Cu    0.00352    0.00030    0.04515
 40 Cu   -0.00933   -0.00883   -0.04614
 41 Cu    0.00397   -0.00713   -0.02715
 42 Cu    0.00609   -0.01058   -0.03218
 43 Cu    0.00303    0.00875   -0.00121
 44 Cu    0.00515   -0.00922    0.00435
 45 Cu    0.00107    0.00777    0.02432
 46 Cu    0.00124   -0.00328    0.01651
 47 Cu    0.01345   -0.01214    0.02202
 48 H     0.07489    0.02878   -0.06230
 49 H     0.01568    0.02137    0.56934
 50 H    -0.24907   -0.11739    0.00977
 51 H    -0.00625   -0.01382   -0.00575
 52 H     0.00461   -0.02840   -0.00099
 53 H     0.07043    0.02516   -0.01712
 54 H     0.01245    0.05273   -0.01603
 55 H     0.06975   -0.00664   -0.06558
 56 H     0.04575    0.04079   -0.06280
 57 H    -0.01192    0.03883    0.00210
 58 H    -0.01204    0.03314   -0.00881
 59 H     0.01157    0.00310   -0.03148
 60 H     0.01230    0.03003    0.00810
 61 H    -0.00092    0.01674   -0.00757
 62 H    -0.01314   -0.00652   -0.03597
 63 H     0.02475   -0.02235    0.00473
 64 H     0.01153    0.00170   -0.00096
 65 H    -0.00221    0.00100    0.00399
 66 O    -0.07533   -0.05585   -0.16239
 67 O    -0.00105   -0.06657    0.02111
 68 O    -0.04084   -0.00977   -0.01464
 69 O     0.17910    0.03256   -0.15758
 70 O    -0.01466    0.02164    0.00273
 71 O     0.02838    0.03606    0.02047
 72 O     0.02285    0.02267   -0.00458
 73 O    -0.00054   -0.00269   -0.01078

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu  H 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     1.151370    1.472154   14.203207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442136    3.686237   14.190430    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730171    1.470700   14.203852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018208    3.684172   14.209235    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289853    4.412540   16.346343    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004182    2.189130   16.340880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719606    4.419143   16.287078    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432308    2.189654   16.314268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729131    5.920721   14.196774    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017632    8.139834   14.200173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296258    5.903840   14.205398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577868    8.144266   14.191415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581130    6.643920   16.287053    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288533    8.861934   16.329560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009908    6.641999   16.319238    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297694    1.462395   14.217763    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577316    3.687375   14.206029    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152111    4.417292   16.285994    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575268    2.190243   16.328205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158625    5.914908   14.189703    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439139    8.144220   14.189871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718056    8.867565   16.285262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434172    6.642619   16.304585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145759    8.871135   16.286568    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289906    1.706691   19.546313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.329729    2.569690   18.289918    ( 0.0000,  0.0000,  0.0000)
  50 H      6.344345    2.420329   19.879883    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029721    4.588454   19.659012    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178306    4.519390   18.554601    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749196    3.994463   19.656752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372103    4.861198   18.518612    ( 0.0000,  0.0000,  0.0000)
  55 H      4.769595    1.477389   20.125375    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685873    3.108296   20.155898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357146    6.168678   19.667001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367366    7.056798   18.547983    ( 0.0000,  0.0000,  0.0000)
  59 H      6.126974    6.821908   20.086986    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026710    9.010454   19.650004    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176654    8.914706   18.549078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789934    8.471137   19.696300    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371012    9.338645   18.516641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.678784    5.899138   20.063942    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616520    7.605771   20.074394    ( 0.0000,  0.0000,  0.0000)
  66 O      7.434054    2.550115   19.364595    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042331    4.533507   19.566880    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327027    0.410721   19.539581    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256239    2.312120   20.451797    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488840    7.009865   19.561992    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038871    8.921609   19.561242    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318818    4.818195   19.539313    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122890    6.761801   20.452938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:33  -3.68   +inf  -269.815220    3             
iter:   2  04:41:38  -4.71  -3.26  -269.810897    3             
iter:   3  04:42:43  -5.28  -3.38  -269.809210    3             
iter:   4  04:43:49  -5.38  -3.53  -269.808259    3             
iter:   5  04:44:54  -5.37  -3.73  -269.808105    3             
iter:   6  04:46:00  -5.62  -3.89  -269.807995    3             
iter:   7  04:47:05  -5.54  -4.00  -269.807875    3             
iter:   8  04:48:10  -6.57  -4.05  -269.807794    2             
iter:   9  04:49:16  -5.86  -4.13  -269.807851    3             
iter:  10  04:50:21  -7.13  -4.46  -269.807778    2             
iter:  11  04:51:27  -7.38  -4.60  -269.807798    2             
iter:  12  04:52:32  -7.46  -4.78  -269.807791    2             

Converged after 12 iterations.

Dipole moment: (46.341274, -6.819484, 0.827172) |e|*Ang

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

Kinetic:       -619.993203
Potential:     +464.394642
External:        +0.000000
XC:            -124.898565
Entropy (-ST):   -0.521958
Local:          +10.950314
--------------------------
Free energy:   -270.068770
Extrapolated:  -269.807791

Fermi level: -1.64627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92675    0.23573
  0   296     -1.90975    0.23327
  0   297     -1.75163    0.18537
  0   298     -1.36975    0.01481

  1   295     -1.96520    0.24011
  1   296     -1.94705    0.23823
  1   297     -1.87082    0.22607
  1   298     -1.73749    0.17836


No gap

Forces in eV/Ang:
  0 Cu    0.00129    0.00003    0.03422
  1 Cu    0.00184    0.00130    0.04515
  2 Cu    0.00166    0.00214    0.04330
  3 Cu    0.00099    0.00128    0.04585
  4 Cu    0.01154   -0.01149   -0.01741
  5 Cu   -0.00017    0.00473   -0.00391
  6 Cu   -0.00759   -0.02396    0.01458
  7 Cu    0.00167   -0.00393    0.01600
  8 Cu    0.03111   -0.02380   -0.05098
  9 Cu    0.00304    0.00240    0.00612
 10 Cu   -0.00468   -0.00615   -0.00541
 11 Cu   -0.01106    0.00900   -0.01761
 12 Cu    0.00437   -0.01223   -0.03563
 13 Cu    0.02294    0.00885   -0.02742
 14 Cu    0.00131    0.00638    0.02539
 15 Cu    0.00288   -0.00706    0.00928
 16 Cu   -0.00100   -0.00129    0.04848
 17 Cu   -0.00133    0.00202    0.03461
 18 Cu    0.00122    0.00063    0.03475
 19 Cu   -0.00080    0.00096    0.04348
 20 Cu   -0.01137   -0.02784   -0.01637
 21 Cu   -0.00245   -0.02142    0.00115
 22 Cu   -0.01561   -0.01686   -0.01775
 23 Cu    0.00155    0.00043    0.00646
 24 Cu   -0.01056   -0.00065    0.00296
 25 Cu   -0.00323    0.02253   -0.00717
 26 Cu    0.00252    0.00068    0.00706
 27 Cu   -0.00498   -0.00397    0.02292
 28 Cu   -0.00066    0.00218    0.01135
 29 Cu   -0.00236    0.00396    0.01510
 30 Cu   -0.00091    0.00042    0.04817
 31 Cu   -0.00063    0.00037    0.03721
 32 Cu   -0.01522    0.00609   -0.00206
 33 Cu   -0.01733   -0.01007   -0.02406
 34 Cu   -0.01891   -0.01571   -0.05557
 35 Cu    0.00486    0.01679   -0.04673
 36 Cu   -0.00930    0.00151    0.01555
 37 Cu    0.00836   -0.00579   -0.21009
 38 Cu    0.00182   -0.00037    0.04246
 39 Cu    0.00370    0.00091    0.04466
 40 Cu   -0.00949   -0.00763   -0.04704
 41 Cu    0.00412   -0.00571   -0.02796
 42 Cu    0.00637   -0.01096   -0.03310
 43 Cu    0.00275    0.01046   -0.00082
 44 Cu    0.00801   -0.01301    0.00311
 45 Cu    0.00310    0.00843    0.02504
 46 Cu    0.00115   -0.00530    0.02077
 47 Cu    0.01148   -0.00723    0.01861
 48 H     0.09020   -0.00894   -0.06341
 49 H    -0.00894    0.01439    0.54496
 50 H    -0.26592   -0.10526    0.02937
 51 H    -0.00515   -0.01098   -0.00747
 52 H     0.00273   -0.03235    0.00491
 53 H     0.06890    0.02431   -0.01742
 54 H     0.00915    0.04981   -0.01500
 55 H     0.07835    0.00823   -0.06305
 56 H     0.08078    0.03618   -0.07296
 57 H    -0.01935    0.03604    0.00372
 58 H    -0.01582    0.03001   -0.01011
 59 H     0.00708    0.00279   -0.03091
 60 H     0.03162    0.02067    0.01259
 61 H     0.01034    0.01993   -0.01391
 62 H    -0.00889   -0.03269   -0.03389
 63 H     0.02934   -0.03344    0.00202
 64 H     0.00854    0.00222   -0.00079
 65 H     0.00283    0.00237   -0.00012
 66 O    -0.09446    0.01663   -0.12879
 67 O    -0.00416   -0.06558    0.01604
 68 O    -0.04990    0.02354   -0.00128
 69 O     0.18392    0.00236   -0.17870
 70 O    -0.01463    0.01928   -0.00194
 71 O     0.00673    0.03907    0.02923
 72 O     0.03739    0.02594   -0.00333
 73 O     0.00591   -0.00084   -0.00643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153813    1.471087   14.199019    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442461    3.686534   14.190479    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729500    1.470725   14.203447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017855    3.684407   14.207893    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290358    4.412561   16.341858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004352    2.189953   16.337974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719414    4.420544   16.286944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433351    2.189615   16.315197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729485    5.921319   14.196271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017410    8.140349   14.199834    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296400    5.905190   14.204037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578113    8.144928   14.191479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581819    6.644609   16.286580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288081    8.861230   16.329854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009669    6.643363   16.318650    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296248    1.461459   14.215054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577765    3.688536   14.203466    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152357    4.417875   16.286128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578328    2.188258   16.312930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158950    5.915209   14.189204    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439129    8.144350   14.189352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717700    8.867815   16.284732    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434647    6.642970   16.303570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147051    8.869640   16.287067    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303274    1.706711   19.553549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.352671    2.565490   18.287807    ( 0.0000,  0.0000,  0.0000)
  50 H      6.357830    2.418489   19.868663    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027794    4.592050   19.659084    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176949    4.521236   18.555803    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750399    3.998804   19.656378    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371103    4.867781   18.518013    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774059    1.479544   20.128978    ( 0.0000,  0.0000,  0.0000)
  56 H      4.684813    3.106093   20.160735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358884    6.175309   19.667367    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368071    7.063529   18.549147    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123248    6.823627   20.087716    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026039    9.012225   19.650862    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172770    8.911115   18.548657    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786451    8.473374   19.693250    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371850    9.341729   18.516257    ( 0.0000,  0.0000,  0.0000)
  64 H      4.677399    5.897995   20.063781    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612231    7.606245   20.075232    ( 0.0000,  0.0000,  0.0000)
  66 O      7.441674    2.548870   19.361552    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040184    4.535351   19.567816    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328761    0.410612   19.538507    ( 0.0000,  0.0000,  0.0000)
  69 O      5.263401    2.313158   20.450584    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489089    7.014862   19.562793    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037456    8.920413   19.561915    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317718    4.823579   19.538590    ( 0.0000,  0.0000,  0.0000)
  73 O      5.120282    6.761852   20.452756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:22  -3.50   +inf  -269.833904    4             
iter:   2  04:58:27  -4.11  -2.99  -269.820222    3             
iter:   3  04:59:32  -4.80  -3.12  -269.809386    3             
iter:   4  05:00:38  -5.15  -3.41  -269.807652    3             
iter:   5  05:01:43  -5.10  -3.65  -269.807726    3             
iter:   6  05:02:48  -5.69  -3.73  -269.807381    3             
iter:   7  05:03:53  -5.35  -3.92  -269.807099    3             
iter:   8  05:04:59  -6.58  -4.00  -269.807046    2             
iter:   9  05:06:04  -5.72  -4.03  -269.807105    3             
iter:  10  05:07:10  -7.19  -4.42  -269.807022    2             
iter:  11  05:08:15  -7.07  -4.55  -269.807029    2             
iter:  12  05:09:20  -7.39  -4.71  -269.807016    2             
iter:  13  05:10:26  -7.40  -4.74  -269.807044    2             

Converged after 13 iterations.

Dipole moment: (46.491084, -6.538662, 0.826476) |e|*Ang

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

Kinetic:       -619.649701
Potential:     +464.115168
External:        +0.000000
XC:            -124.961866
Entropy (-ST):   -0.521827
Local:          +10.950268
--------------------------
Free energy:   -270.067957
Extrapolated:  -269.807044

Fermi level: -1.64569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92673    0.23581
  0   296     -1.90925    0.23328
  0   297     -1.75102    0.18535
  0   298     -1.36916    0.01481

  1   295     -1.96544    0.24019
  1   296     -1.94631    0.23821
  1   297     -1.87008    0.22603
  1   298     -1.73705    0.17843


No gap

Forces in eV/Ang:
  0 Cu    0.00132   -0.00085    0.03577
  1 Cu    0.00185    0.00173    0.04653
  2 Cu    0.00173    0.00134    0.04476
  3 Cu    0.00109    0.00175    0.04746
  4 Cu    0.01079   -0.01050   -0.01878
  5 Cu    0.00323    0.00195   -0.01242
  6 Cu   -0.00874   -0.02242    0.00926
  7 Cu   -0.00052   -0.00535    0.01147
  8 Cu    0.02414   -0.02013   -0.03990
  9 Cu    0.00182    0.00317    0.00824
 10 Cu   -0.00063   -0.00444   -0.00479
 11 Cu   -0.00875    0.01100   -0.01179
 12 Cu    0.00339   -0.01056   -0.02693
 13 Cu    0.02508    0.00808   -0.02329
 14 Cu    0.00749    0.00013    0.02941
 15 Cu    0.00108   -0.00391    0.00824
 16 Cu   -0.00107   -0.00047    0.05028
 17 Cu   -0.00150    0.00160    0.03664
 18 Cu    0.00114    0.00155    0.03699
 19 Cu   -0.00079    0.00045    0.04576
 20 Cu   -0.01126   -0.02709   -0.01744
 21 Cu   -0.00288   -0.02045   -0.00075
 22 Cu   -0.01501   -0.01436   -0.02165
 23 Cu    0.00159   -0.00285    0.00666
 24 Cu   -0.00982   -0.00317    0.00332
 25 Cu   -0.00323    0.01924   -0.00194
 26 Cu    0.00113   -0.00103    0.00734
 27 Cu   -0.01007   -0.00982    0.02827
 28 Cu    0.00245    0.00903    0.01007
 29 Cu    0.00259   -0.00460    0.02010
 30 Cu   -0.00104   -0.00037    0.04971
 31 Cu   -0.00076    0.00085    0.03830
 32 Cu   -0.01642    0.00356   -0.00833
 33 Cu   -0.01512   -0.00671   -0.02974
 34 Cu   -0.01385   -0.01063   -0.05227
 35 Cu    0.00387    0.01514   -0.04435
 36 Cu   -0.01150   -0.00285    0.01636
 37 Cu   -0.00271    0.00530   -0.15018
 38 Cu    0.00195    0.00049    0.04450
 39 Cu    0.00387    0.00032    0.04678
 40 Cu   -0.00979   -0.00855   -0.04814
 41 Cu    0.00427   -0.00699   -0.02970
 42 Cu    0.00683   -0.01062   -0.03347
 43 Cu    0.00131    0.00967    0.00069
 44 Cu    0.00988   -0.01663    0.00235
 45 Cu    0.00885    0.01130    0.03315
 46 Cu    0.00025   -0.00970    0.02855
 47 Cu    0.00622    0.00175    0.01752
 48 H     0.03465    0.04345   -0.09288
 49 H    -0.04565    0.01479    0.50325
 50 H    -0.29273   -0.07784    0.03764
 51 H    -0.00775   -0.00892   -0.00836
 52 H     0.00229   -0.03574    0.00488
 53 H     0.06419    0.02843   -0.01877
 54 H     0.00728    0.04547   -0.02049
 55 H     0.08121   -0.00706   -0.06556
 56 H     0.13796    0.02029   -0.07422
 57 H    -0.01841    0.02153    0.00349
 58 H    -0.01796    0.02309   -0.01859
 59 H     0.00397    0.00344   -0.02877
 60 H     0.02409    0.01238    0.02032
 61 H     0.01711    0.02353    0.01310
 62 H    -0.00121   -0.03675   -0.02787
 63 H     0.03415   -0.03787   -0.02753
 64 H     0.00470    0.00435   -0.00120
 65 H     0.00862    0.00035   -0.00387
 66 O    -0.00100   -0.05768   -0.07146
 67 O     0.00703   -0.06642    0.01381
 68 O    -0.07676    0.04648    0.03347
 69 O     0.15070    0.01167   -0.18760
 70 O    -0.01711    0.03139   -0.00189
 71 O     0.02416    0.03867   -0.00545
 72 O     0.04558    0.02720    0.00357
 73 O     0.00740    0.00189   -0.00256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156922    1.469320   14.193367    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442688    3.686846   14.190630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728900    1.470605   14.202708    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017281    3.685010   14.205895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291264    4.411629   16.336121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005683    2.190999   16.333907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719493    4.422013   16.287079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434795    2.189328   16.315973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729940    5.921859   14.195647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016821    8.140750   14.199288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296451    5.907080   14.202514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578381    8.145675   14.191575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582056    6.644740   16.286545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287714    8.860550   16.329836    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009582    6.644312   16.318285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294488    1.460177   14.210248    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578407    3.690049   14.198772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152212    4.418182   16.286450    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580984    2.187025   16.295679    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159297    5.915725   14.188531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439478    8.143740   14.188456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717671    8.868380   16.284625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435192    6.642808   16.303112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148653    8.867863   16.287464    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318696    1.711076   19.563242    ( 0.0000,  0.0000,  0.0000)
  49 H      7.374730    2.561809   18.288622    ( 0.0000,  0.0000,  0.0000)
  50 H      6.372173    2.416461   19.860895    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024986    4.597563   19.658800    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175061    4.523224   18.557534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754108    4.004105   19.656564    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369670    4.875866   18.517101    ( 0.0000,  0.0000,  0.0000)
  55 H      4.779809    1.482714   20.134685    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687545    3.102835   20.167047    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360378    6.182542   19.667941    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368235    7.071236   18.550126    ( 0.0000,  0.0000,  0.0000)
  59 H      6.118531    6.825504   20.088629    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025804    9.013159   19.652496    ( 0.0000,  0.0000,  0.0000)
  61 H      4.169138    8.907336   18.549102    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783578    8.473262   19.689186    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373122    9.344033   18.515507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675597    5.896848   20.063765    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607842    7.607212   20.076101    ( 0.0000,  0.0000,  0.0000)
  66 O      7.452994    2.547712   19.360888    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037777    4.537627   19.568927    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328016    0.411725   19.539338    ( 0.0000,  0.0000,  0.0000)
  69 O      5.270919    2.314403   20.451813    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489454    7.021325   19.563550    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036442    8.918904   19.561770    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318365    4.830565   19.538094    ( 0.0000,  0.0000,  0.0000)
  73 O      5.117474    6.762153   20.452926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:26  -3.33   +inf  -269.885866    4             
iter:   2  05:14:31  -3.56  -2.73  -269.856030    3             
iter:   3  05:15:36  -4.34  -2.85  -269.808894    3             
iter:   4  05:16:41  -4.92  -3.33  -269.806569    3             
iter:   5  05:17:47  -5.03  -3.57  -269.806733    3             
iter:   6  05:18:52  -5.64  -3.63  -269.806308    2             
iter:   7  05:19:58  -5.16  -3.82  -269.805878    3             
iter:   8  05:21:03  -6.43  -3.96  -269.805844    2             
iter:   9  05:22:08  -5.66  -3.96  -269.805793    3             
iter:  10  05:23:14  -7.03  -4.41  -269.805741    2             
iter:  11  05:24:19  -6.90  -4.42  -269.805786    2             
iter:  12  05:25:24  -7.26  -4.58  -269.805752    2             
iter:  13  05:26:30  -8.07  -4.77  -269.805762    2             

Converged after 13 iterations.

Dipole moment: (46.707560, -6.210803, 0.829968) |e|*Ang

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

Kinetic:       -619.346394
Potential:     +463.884682
External:        +0.000000
XC:            -125.034598
Entropy (-ST):   -0.521783
Local:          +10.951440
--------------------------
Free energy:   -270.066653
Extrapolated:  -269.805762

Fermi level: -1.64280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92466    0.23592
  0   296     -1.90660    0.23332
  0   297     -1.74830    0.18543
  0   298     -1.36593    0.01476

  1   295     -1.96355    0.24028
  1   296     -1.94328    0.23820
  1   297     -1.86663    0.22591
  1   298     -1.73397    0.17834


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00074    0.03473
  1 Cu    0.00208    0.00154    0.04536
  2 Cu    0.00179    0.00174    0.04364
  3 Cu    0.00088    0.00139    0.04656
  4 Cu    0.00959   -0.01096   -0.02258
  5 Cu    0.00797   -0.00135   -0.02507
  6 Cu   -0.01059   -0.02208   -0.00255
  7 Cu   -0.00405   -0.00704    0.00193
  8 Cu    0.01530   -0.01510   -0.02096
  9 Cu    0.00077    0.00276    0.01022
 10 Cu    0.00206   -0.00379   -0.00317
 11 Cu   -0.00667    0.01102   -0.00727
 12 Cu    0.00291   -0.00321   -0.01901
 13 Cu    0.02281    0.00242   -0.02026
 14 Cu    0.00957   -0.00538    0.02379
 15 Cu   -0.00492   -0.00294    0.00042
 16 Cu   -0.00093   -0.00075    0.04883
 17 Cu   -0.00171    0.00172    0.03546
 18 Cu    0.00122    0.00146    0.03605
 19 Cu   -0.00070    0.00048    0.04476
 20 Cu   -0.01081   -0.02436   -0.02025
 21 Cu   -0.00294   -0.01984   -0.00556
 22 Cu   -0.01463   -0.01103   -0.03001
 23 Cu   -0.00002   -0.00523    0.00980
 24 Cu   -0.00811   -0.00471    0.00636
 25 Cu   -0.00232    0.01549    0.00371
 26 Cu    0.00098   -0.00304    0.00938
 27 Cu   -0.01036   -0.01166    0.02625
 28 Cu    0.00735    0.01517    0.00333
 29 Cu    0.00479   -0.00866    0.01868
 30 Cu   -0.00103    0.00000    0.04861
 31 Cu   -0.00081    0.00081    0.03677
 32 Cu   -0.01736    0.00069   -0.01995
 33 Cu   -0.01197   -0.00489   -0.04056
 34 Cu   -0.00618   -0.00581   -0.04350
 35 Cu    0.00409    0.01173   -0.03607
 36 Cu   -0.01029   -0.00602    0.01050
 37 Cu   -0.00723    0.00784   -0.09036
 38 Cu    0.00171    0.00009    0.04328
 39 Cu    0.00399    0.00047    0.04578
 40 Cu   -0.01070   -0.00774   -0.05105
 41 Cu    0.00469   -0.00697   -0.03416
 42 Cu    0.00715   -0.01131   -0.03509
 43 Cu    0.00028    0.00946    0.00608
 44 Cu    0.01044   -0.01648    0.00788
 45 Cu    0.01077    0.00890    0.03027
 46 Cu   -0.00101   -0.00913    0.02835
 47 Cu    0.00178    0.01196    0.01288
 48 H     0.04087   -0.01649   -0.10932
 49 H    -0.06401    0.00873    0.46357
 50 H    -0.29574   -0.05139    0.04272
 51 H     0.00676   -0.01119   -0.00753
 52 H     0.00561   -0.03842   -0.00466
 53 H     0.06157    0.03764   -0.01778
 54 H     0.00885    0.04423   -0.01773
 55 H     0.06725   -0.05220   -0.08178
 56 H     0.13602    0.06869   -0.09576
 57 H    -0.02617    0.02523   -0.00050
 58 H    -0.01858    0.01585   -0.02237
 59 H     0.01038    0.00682   -0.02827
 60 H     0.01442    0.00878    0.02234
 61 H     0.02689    0.02680   -0.01237
 62 H     0.01219   -0.00804   -0.01483
 63 H     0.03500   -0.03333    0.01696
 64 H     0.00228    0.00897   -0.00072
 65 H     0.01642   -0.00551   -0.00702
 66 O    -0.05232   -0.00607   -0.03429
 67 O     0.00445   -0.07549    0.02943
 68 O    -0.07171    0.01179   -0.01686
 69 O     0.21722   -0.01084   -0.19185
 70 O    -0.02132    0.00676   -0.00303
 71 O     0.03194    0.05004    0.03270
 72 O     0.04368    0.01519   -0.00258
 73 O    -0.00910    0.00005   -0.00108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160438    1.466924   14.186899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442757    3.687190   14.191083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728544    1.470355   14.201684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016522    3.686097   14.203344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292708    4.409849   16.329319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008410    2.191978   16.328586    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720061    4.423245   16.287315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436480    2.188771   16.316100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730435    5.922184   14.195099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015858    8.140915   14.198697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296422    5.909452   14.201124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578668    8.146394   14.191891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581707    6.644063   16.286981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287743    8.860237   16.329093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009824    6.644500   16.318125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292746    1.458698   14.203237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579327    3.691846   14.191835    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151671    4.417966   16.286731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582932    2.186959   16.278755    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159611    5.916510   14.187999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440339    8.142205   14.187466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718193    8.869215   16.284968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435759    6.642022   16.303348    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150456    8.866261   16.287489    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336606    1.717314   19.573939    ( 0.0000,  0.0000,  0.0000)
  49 H      7.393777    2.558847   18.291040    ( 0.0000,  0.0000,  0.0000)
  50 H      6.386641    2.415458   19.857380    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022089    4.605270   19.658195    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172849    4.525313   18.559372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760972    4.011143   19.657328    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367873    4.885678   18.515839    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786496    1.484616   20.143114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694526    3.101312   20.175019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361106    6.190804   19.668623    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367694    7.079630   18.550630    ( 0.0000,  0.0000,  0.0000)
  59 H      6.113043    6.827772   20.089768    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025640    9.013041   19.655201    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166484    8.903632   18.549172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782025    8.472142   19.684695    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374841    9.345709   18.516889    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673163    5.896016   20.063988    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603806    7.608520   20.076854    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464836    2.548596   19.362199    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035089    4.539634   19.571278    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324618    0.412272   19.539591    ( 0.0000,  0.0000,  0.0000)
  69 O      5.282339    2.314872   20.457376    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489547    7.028056   19.564241    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036567    8.918009   19.562937    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321135    4.838637   19.537586    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113464    6.762696   20.453617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:10  -3.20   +inf  -269.931819    4             
iter:   2  05:30:15  -3.35  -2.64  -269.882547    3             
iter:   3  05:31:20  -4.14  -2.76  -269.807703    3             
iter:   4  05:32:26  -4.78  -3.26  -269.804289    3             
iter:   5  05:33:31  -4.90  -3.51  -269.804554    3             
iter:   6  05:34:37  -5.52  -3.54  -269.804050    2             
iter:   7  05:35:42  -5.08  -3.69  -269.803203    3             
iter:   8  05:36:47  -6.26  -3.96  -269.803218    2             
iter:   9  05:37:53  -5.60  -3.92  -269.803208    3             
iter:  10  05:38:58  -6.63  -4.36  -269.803120    2             
iter:  11  05:40:04  -6.60  -4.35  -269.803188    2             
iter:  12  05:41:09  -7.26  -4.51  -269.803144    2             
iter:  13  05:42:15  -8.10  -4.73  -269.803144    2             

Converged after 13 iterations.

Dipole moment: (46.923393, -5.991524, 0.832925) |e|*Ang

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

Kinetic:       -619.130896
Potential:     +463.712517
External:        +0.000000
XC:            -125.073352
Entropy (-ST):   -0.521734
Local:          +10.949454
--------------------------
Free energy:   -270.064011
Extrapolated:  -269.803144

Fermi level: -1.64001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92274    0.23603
  0   296     -1.90404    0.23335
  0   297     -1.74573    0.18554
  0   298     -1.36276    0.01471

  1   295     -1.96194    0.24039
  1   296     -1.94030    0.23818
  1   297     -1.86337    0.22581
  1   298     -1.73091    0.17820


No gap

Forces in eV/Ang:
  0 Cu    0.00123   -0.00087    0.03430
  1 Cu    0.00228    0.00123    0.04453
  2 Cu    0.00184    0.00191    0.04309
  3 Cu    0.00075    0.00101    0.04625
  4 Cu    0.00761   -0.01113   -0.02644
  5 Cu    0.01367   -0.00595   -0.03890
  6 Cu   -0.01396   -0.02101   -0.01902
  7 Cu   -0.00908   -0.01027   -0.01083
  8 Cu    0.00352   -0.00655    0.00408
  9 Cu    0.00066    0.00167    0.01100
 10 Cu    0.00457   -0.00282   -0.00030
 11 Cu   -0.00296    0.00824   -0.00087
 12 Cu    0.00035    0.00780   -0.00990
 13 Cu    0.01487   -0.00306   -0.01685
 14 Cu    0.01076   -0.01247    0.01973
 15 Cu   -0.01112   -0.00099   -0.00729
 16 Cu   -0.00080   -0.00087    0.04796
 17 Cu   -0.00181    0.00192    0.03511
 18 Cu    0.00128    0.00155    0.03592
 19 Cu   -0.00070    0.00065    0.04454
 20 Cu   -0.01024   -0.02159   -0.02282
 21 Cu   -0.00293   -0.01820   -0.01076
 22 Cu   -0.01428   -0.00497   -0.04007
 23 Cu   -0.00196   -0.00795    0.01305
 24 Cu   -0.00383   -0.00541    0.01021
 25 Cu   -0.00075    0.00922    0.00758
 26 Cu    0.00084   -0.00575    0.01001
 27 Cu   -0.00692   -0.00947    0.02524
 28 Cu    0.01267    0.01931   -0.00303
 29 Cu    0.00600   -0.00973    0.01765
 30 Cu   -0.00111    0.00023    0.04804
 31 Cu   -0.00091    0.00070    0.03555
 32 Cu   -0.01726   -0.00396   -0.03485
 33 Cu   -0.00674   -0.00343   -0.05405
 34 Cu    0.00351    0.00163   -0.02276
 35 Cu    0.00295    0.00629   -0.01557
 36 Cu   -0.00676   -0.00776    0.00319
 37 Cu   -0.00594    0.00340   -0.03486
 38 Cu    0.00152   -0.00005    0.04274
 39 Cu    0.00408    0.00067    0.04558
 40 Cu   -0.01191   -0.00702   -0.05369
 41 Cu    0.00544   -0.00780   -0.03957
 42 Cu    0.00742   -0.01189   -0.03572
 43 Cu   -0.00103    0.00738    0.01136
 44 Cu    0.00927   -0.01230    0.01491
 45 Cu    0.01143    0.00406    0.02897
 46 Cu   -0.00298   -0.00665    0.02800
 47 Cu   -0.00373    0.02056    0.00669
 48 H     0.01153   -0.04847   -0.13536
 49 H    -0.07321    0.00424    0.44793
 50 H    -0.29016   -0.04032    0.04926
 51 H     0.00866   -0.02135    0.00160
 52 H     0.00957   -0.04227    0.01973
 53 H     0.03476    0.01178   -0.01202
 54 H     0.01359    0.04204   -0.00690
 55 H     0.09332   -0.03842   -0.07932
 56 H     0.16456    0.05536   -0.09028
 57 H    -0.02078    0.00972   -0.00416
 58 H    -0.01627    0.00489   -0.01299
 59 H     0.00758    0.00617   -0.02123
 60 H     0.04065    0.00775    0.02018
 61 H     0.02959    0.03387    0.00843
 62 H    -0.01648   -0.02188    0.00698
 63 H     0.03371   -0.02587   -0.01221
 64 H    -0.00400    0.00753   -0.00223
 65 H     0.01325   -0.00366   -0.01091
 66 O    -0.07198    0.00622   -0.03196
 67 O     0.03016   -0.08598   -0.00611
 68 O     0.00017    0.03028    0.01117
 69 O     0.16853   -0.01609   -0.26016
 70 O    -0.04346    0.00507   -0.01913
 71 O    -0.00257    0.06411    0.01324
 72 O     0.05103    0.04037   -0.02597
 73 O     0.01030   -0.00488   -0.00223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160396    1.466892   14.187009    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442730    3.687189   14.191157    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728623    1.470341   14.201668    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016527    3.686163   14.203313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292793    4.409795   16.329237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008598    2.191898   16.328380    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720175    4.423124   16.287307    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436475    2.188734   16.315884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730423    5.922111   14.195156    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015830    8.140861   14.198737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296423    5.909474   14.201199    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578670    8.146356   14.191947    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581634    6.643929   16.287070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287880    8.860344   16.328889    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009902    6.644336   16.318158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292855    1.458737   14.203027    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579372    3.691844   14.191617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151643    4.417851   16.286650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582809    2.187159   16.279349    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159590    5.916543   14.188089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440432    8.142070   14.187532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718313    8.869212   16.285055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435746    6.641924   16.303485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150446    8.866381   16.287348    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336700    1.717312   19.573516    ( 0.0000,  0.0000,  0.0000)
  49 H      7.392912    2.558994   18.291178    ( 0.0000,  0.0000,  0.0000)
  50 H      6.386558    2.415735   19.858117    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022135    4.605539   19.658241    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172866    4.525282   18.559655    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761282    4.011159   19.657442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367873    4.885956   18.515899    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786933    1.484553   20.143844    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695529    3.101543   20.175577    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361009    6.190837   19.668625    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367581    7.079618   18.550634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112893    6.827834   20.089869    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025972    9.012871   19.655381    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166733    8.903761   18.549322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.781950    8.471822   19.684855    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374896    9.345668   18.516991    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672989    5.896068   20.064023    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603853    7.608616   20.076794    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464465    2.549029   19.362185    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035328    4.539443   19.571152    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324879    0.412371   19.539782    ( 0.0000,  0.0000,  0.0000)
  69 O      5.282500    2.314695   20.457654    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489242    7.028072   19.564063    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036436    8.918320   19.563010    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321621    4.839057   19.537330    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113453    6.762700   20.453702    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:16  -5.44   +inf  -269.804338    3             
iter:   2  05:46:22  -5.57  -3.76  -269.804236    2             
iter:   3  05:47:27  -6.35  -3.88  -269.803660    2             
iter:   4  05:48:33  -6.06  -4.37  -269.803663    2             
iter:   5  05:49:38  -7.21  -4.67  -269.803651    2             
iter:   6  05:50:43  -7.50  -4.71  -269.803641    2             

Converged after 6 iterations.

Dipole moment: (46.922047, -6.029891, 0.834061) |e|*Ang

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

Kinetic:       -619.207071
Potential:     +463.783134
External:        +0.000000
XC:            -125.068561
Entropy (-ST):   -0.521734
Local:          +10.949723
--------------------------
Free energy:   -270.064508
Extrapolated:  -269.803641

Fermi level: -1.63914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92189    0.23603
  0   296     -1.90313    0.23335
  0   297     -1.74486    0.18553
  0   298     -1.36189    0.01471

  1   295     -1.96104    0.24039
  1   296     -1.93944    0.23818
  1   297     -1.86250    0.22581
  1   298     -1.73005    0.17820


No gap

Forces in eV/Ang:
  0 Cu    0.00103   -0.00180    0.03478
  1 Cu    0.00169    0.00165    0.04451
  2 Cu    0.00216    0.00081    0.04341
  3 Cu    0.00107    0.00150    0.04654
  4 Cu    0.00708   -0.01030   -0.02640
  5 Cu    0.01341   -0.00648   -0.03817
  6 Cu   -0.01435   -0.02020   -0.01995
  7 Cu   -0.00941   -0.01090   -0.01104
  8 Cu    0.00357   -0.00588    0.00443
  9 Cu    0.00062    0.00123    0.00900
 10 Cu    0.00312   -0.00306   -0.00147
 11 Cu   -0.00310    0.00745   -0.00170
 12 Cu   -0.00037    0.00743   -0.00999
 13 Cu    0.01222   -0.00356   -0.01485
 14 Cu    0.00956   -0.01451    0.01956
 15 Cu   -0.00978   -0.00127   -0.00514
 16 Cu   -0.00110    0.00022    0.04819
 17 Cu   -0.00159    0.00166    0.03574
 18 Cu    0.00101    0.00239    0.03652
 19 Cu   -0.00102    0.00032    0.04507
 20 Cu   -0.01030   -0.02224   -0.02317
 21 Cu   -0.00351   -0.01744   -0.01125
 22 Cu   -0.01375   -0.00410   -0.04029
 23 Cu   -0.00261   -0.00752    0.01057
 24 Cu   -0.00333   -0.00511    0.00806
 25 Cu   -0.00046    0.00879    0.00482
 26 Cu    0.00163   -0.00553    0.00839
 27 Cu   -0.00583   -0.00745    0.02443
 28 Cu    0.01167    0.01933   -0.00060
 29 Cu    0.00602   -0.00771    0.01726
 30 Cu   -0.00124   -0.00091    0.04819
 31 Cu   -0.00064    0.00102    0.03530
 32 Cu   -0.01654   -0.00459   -0.03483
 33 Cu   -0.00583   -0.00290   -0.05378
 34 Cu    0.00407    0.00206   -0.01971
 35 Cu    0.00319    0.00547   -0.01258
 36 Cu   -0.00583   -0.00726    0.00215
 37 Cu   -0.00512    0.00192   -0.03530
 38 Cu    0.00209    0.00096    0.04319
 39 Cu    0.00419    0.00026    0.04621
 40 Cu   -0.01141   -0.00772   -0.05367
 41 Cu    0.00506   -0.00902   -0.03979
 42 Cu    0.00748   -0.01130   -0.03565
 43 Cu   -0.00057    0.00697    0.00897
 44 Cu    0.00798   -0.01085    0.01342
 45 Cu    0.01077    0.00573    0.02983
 46 Cu   -0.00364   -0.00588    0.02693
 47 Cu   -0.00346    0.02035    0.00851
 48 H     0.00366   -0.03780   -0.13948
 49 H    -0.07665    0.00723    0.44502
 50 H    -0.29087   -0.04074    0.05085
 51 H     0.01555   -0.02125    0.00026
 52 H     0.01219   -0.04175    0.00684
 53 H     0.04398    0.02272   -0.01421
 54 H     0.01525    0.04279   -0.01830
 55 H     0.08584   -0.04772   -0.08130
 56 H     0.15855    0.05901   -0.09064
 57 H    -0.02130    0.01279   -0.00529
 58 H    -0.01656    0.00537   -0.02043
 59 H     0.00872    0.00615   -0.02129
 60 H     0.02620    0.00872    0.02055
 61 H     0.02906    0.03473    0.00728
 62 H    -0.00821   -0.00839    0.00488
 63 H     0.03398   -0.02537   -0.00946
 64 H    -0.00334    0.00733   -0.00269
 65 H     0.01431   -0.00449   -0.01003
 66 O    -0.05075    0.01771   -0.02305
 67 O     0.03100   -0.06606   -0.00112
 68 O    -0.01210    0.03467    0.00159
 69 O     0.16702   -0.00972   -0.22759
 70 O    -0.02154    0.01517   -0.01003
 71 O     0.00783    0.05076    0.01866
 72 O     0.03860    0.02793   -0.00431
 73 O     0.01636   -0.00013   -0.00003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160311    1.466836   14.187242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442675    3.687180   14.191284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728766    1.470311   14.201621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016534    3.686287   14.203242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292954    4.409690   16.329070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008947    2.191731   16.327985    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720394    4.422851   16.287296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436477    2.188655   16.315472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730389    5.921967   14.195247    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015777    8.140754   14.198795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296429    5.909516   14.201321    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578685    8.146280   14.192043    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581498    6.643680   16.287248    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288148    8.860567   16.328506    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010061    6.644025   16.318228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293086    1.458821   14.202639    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579467    3.691829   14.191214    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151597    4.417623   16.286475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582570    2.187541   16.280528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159553    5.916604   14.188247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440607    8.141812   14.187651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718549    8.869226   16.285250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435712    6.641735   16.303757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150425    8.866628   16.287088    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336789    1.717435   19.572546    ( 0.0000,  0.0000,  0.0000)
  49 H      7.391105    2.559324   18.291531    ( 0.0000,  0.0000,  0.0000)
  50 H      6.386261    2.416275   19.859627    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022309    4.606069   19.658320    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172936    4.525210   18.560080    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762018    4.011322   19.657637    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367898    4.886537   18.515878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.787732    1.484292   20.145261    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697517    3.102061   20.176674    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360799    6.190942   19.668614    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367344    7.079602   18.550549    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112606    6.827960   20.090065    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026474    9.012547   19.655755    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167237    8.904044   18.549623    ( 0.0000,  0.0000,  0.0000)
  62 H      0.781896    8.471333   19.685156    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375024    9.345581   18.517220    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672647    5.896173   20.064090    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603962    7.608797   20.076681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464001    2.550044   19.362293    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035831    4.539271   19.570957    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325250    0.412633   19.540061    ( 0.0000,  0.0000,  0.0000)
  69 O      5.282864    2.314429   20.458476    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488875    7.028225   19.563806    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036304    8.918804   19.563216    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322456    4.839757   19.537070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113505    6.762761   20.453898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:45  -5.34   +inf  -269.804697    3             
iter:   2  05:55:51  -6.01  -3.91  -269.804682    2             
iter:   3  05:56:56  -6.63  -4.05  -269.804488    2             
iter:   4  05:58:01  -6.19  -4.22  -269.804506    3             
iter:   5  05:59:07  -7.07  -4.47  -269.804489    2             
iter:   6  06:00:12  -7.08  -4.59  -269.804476    2             
iter:   7  06:01:18  -7.27  -4.81  -269.804440    2             
iter:   8  06:02:23  -7.91  -4.77  -269.804444    2             

Converged after 8 iterations.

Dipole moment: (46.918939, -6.095253, 0.837330) |e|*Ang

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

Kinetic:       -619.240173
Potential:     +463.812080
External:        +0.000000
XC:            -125.063530
Entropy (-ST):   -0.521792
Local:          +10.948074
--------------------------
Free energy:   -270.065340
Extrapolated:  -269.804444

Fermi level: -1.63703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91976    0.23603
  0   296     -1.90101    0.23334
  0   297     -1.74277    0.18555
  0   298     -1.35961    0.01468

  1   295     -1.95884    0.24038
  1   296     -1.93734    0.23818
  1   297     -1.86038    0.22580
  1   298     -1.72784    0.17815


No gap

Forces in eV/Ang:
  0 Cu    0.00107   -0.00161    0.03378
  1 Cu    0.00196    0.00154    0.04363
  2 Cu    0.00200    0.00100    0.04249
  3 Cu    0.00088    0.00145    0.04559
  4 Cu    0.00686   -0.01036   -0.02702
  5 Cu    0.01320   -0.00664   -0.03797
  6 Cu   -0.01460   -0.02018   -0.02182
  7 Cu   -0.00955   -0.01128   -0.01206
  8 Cu    0.00369   -0.00582    0.00254
  9 Cu    0.00119    0.00146    0.00741
 10 Cu    0.00296   -0.00354   -0.00238
 11 Cu   -0.00280    0.00713   -0.00209
 12 Cu   -0.00170    0.00853   -0.01349
 13 Cu    0.01096   -0.00214   -0.01811
 14 Cu    0.00930   -0.01306    0.01546
 15 Cu   -0.00787   -0.00024   -0.00896
 16 Cu   -0.00088   -0.00011    0.04732
 17 Cu   -0.00148    0.00170    0.03475
 18 Cu    0.00099    0.00215    0.03561
 19 Cu   -0.00094    0.00047    0.04421
 20 Cu   -0.01015   -0.02224   -0.02334
 21 Cu   -0.00351   -0.01714   -0.01163
 22 Cu   -0.01362   -0.00335   -0.04103
 23 Cu   -0.00249   -0.00688    0.01070
 24 Cu   -0.00280   -0.00523    0.00773
 25 Cu   -0.00055    0.00889    0.00403
 26 Cu    0.00162   -0.00601    0.00698
 27 Cu   -0.00522   -0.00731    0.01960
 28 Cu    0.00989    0.01677   -0.00456
 29 Cu    0.00510   -0.00710    0.01411
 30 Cu   -0.00111   -0.00059    0.04738
 31 Cu   -0.00072    0.00096    0.03436
 32 Cu   -0.01600   -0.00504   -0.03587
 33 Cu   -0.00533   -0.00340   -0.05486
 34 Cu    0.00388    0.00184   -0.01855
 35 Cu    0.00269    0.00547   -0.01080
 36 Cu   -0.00492   -0.00517   -0.00206
 37 Cu   -0.00477    0.00095   -0.04846
 38 Cu    0.00188    0.00073    0.04221
 39 Cu    0.00400    0.00036    0.04531
 40 Cu   -0.01150   -0.00766   -0.05368
 41 Cu    0.00512   -0.00896   -0.04000
 42 Cu    0.00732   -0.01125   -0.03569
 43 Cu   -0.00028    0.00701    0.00828
 44 Cu    0.00760   -0.01036    0.01277
 45 Cu    0.01117    0.00379    0.02443
 46 Cu   -0.00254   -0.00640    0.02276
 47 Cu   -0.00278    0.01727    0.00340
 48 H    -0.00861   -0.02032   -0.13875
 49 H    -0.07615    0.01061    0.44094
 50 H    -0.28709   -0.04630    0.04727
 51 H     0.02661   -0.02469   -0.00089
 52 H     0.01627   -0.04225   -0.01532
 53 H     0.05380    0.03824   -0.01773
 54 H     0.01656    0.04276   -0.02828
 55 H     0.07376   -0.05275   -0.09117
 56 H     0.14000    0.06067   -0.09687
 57 H    -0.02318    0.01737   -0.00641
 58 H    -0.01748    0.00567   -0.02786
 59 H     0.01454    0.00470   -0.02462
 60 H     0.00363    0.01302    0.01927
 61 H     0.02636    0.03573    0.00585
 62 H     0.00553    0.01676    0.00067
 63 H     0.03480   -0.02543   -0.00951
 64 H     0.00137    0.00853   -0.00269
 65 H     0.01583   -0.00692   -0.00697
 66 O    -0.03015   -0.01825   -0.00576
 67 O     0.01043   -0.06517    0.03473
 68 O    -0.04082   -0.00001    0.00734
 69 O     0.19034   -0.00205   -0.22043
 70 O    -0.01333    0.00805    0.00430
 71 O     0.04500    0.04197    0.02189
 72 O     0.01728    0.00365    0.01446
 73 O    -0.00126    0.00149   -0.00269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160180    1.466760   14.187578    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442602    3.687165   14.191442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728973    1.470256   14.201530    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016552    3.686462   14.203128    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293170    4.409553   16.328781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009433    2.191493   16.327361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720714    4.422446   16.287229    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436508    2.188548   16.314816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730337    5.921761   14.195372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015711    8.140595   14.198867    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296439    5.909574   14.201480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578712    8.146161   14.192158    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581311    6.643321   16.287452    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288526    8.860869   16.327893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010289    6.643578   16.318295    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293438    1.458949   14.202098    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579604    3.691799   14.190657    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151548    4.417312   16.286153    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582224    2.188082   16.282125    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159503    5.916694   14.188461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440857    8.141442   14.187815    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718905    8.869227   16.285481    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435671    6.641449   16.304110    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150403    8.866964   16.286644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336708    1.717915   19.570995    ( 0.0000,  0.0000,  0.0000)
  49 H      7.388377    2.559865   18.291983    ( 0.0000,  0.0000,  0.0000)
  50 H      6.385752    2.417004   19.861824    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022739    4.606805   19.658415    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173115    4.525082   18.560369    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763277    4.011817   19.657853    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367967    4.887413   18.515651    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788700    1.483761   20.147227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.700210    3.102879   20.178230    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360454    6.191173   19.668580    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366974    7.079583   18.550284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112261    6.828131   20.090309    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026855    9.012129   19.656305    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167960    8.904496   18.550066    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782042    8.470998   19.685539    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375239    9.345447   18.517565    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672202    5.896347   20.064189    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604152    7.609031   20.076555    ( 0.0000,  0.0000,  0.0000)
  66 O      7.463774    2.551197   19.362827    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036338    4.539135   19.571147    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325352    0.412617   19.540505    ( 0.0000,  0.0000,  0.0000)
  69 O      5.283732    2.314189   20.459847    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488554    7.028424   19.563651    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036649    8.919340   19.563580    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323350    4.840411   19.537053    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113397    6.762899   20.454166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:07  -5.09   +inf  -269.806512    3             
iter:   2  06:06:12  -5.63  -3.75  -269.805974    3             
iter:   3  06:07:17  -6.33  -3.91  -269.805657    2             
iter:   4  06:08:23  -6.52  -4.19  -269.805560    2             
iter:   5  06:09:28  -6.83  -4.39  -269.805545    2             
iter:   6  06:10:34  -7.04  -4.57  -269.805552    2             
iter:   7  06:11:39  -7.22  -4.73  -269.805559    2             
iter:   8  06:12:44  -7.91  -4.91  -269.805572    2             

Converged after 8 iterations.

Dipole moment: (46.915465, -6.182094, 0.836652) |e|*Ang

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

Kinetic:       -619.424138
Potential:     +463.970503
External:        +0.000000
XC:            -125.040180
Entropy (-ST):   -0.521725
Local:          +10.949106
--------------------------
Free energy:   -270.066434
Extrapolated:  -269.805572

Fermi level: -1.63705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91982    0.23604
  0   296     -1.90091    0.23333
  0   297     -1.74266    0.18549
  0   298     -1.35982    0.01471

  1   295     -1.95895    0.24039
  1   296     -1.93735    0.23818
  1   297     -1.86062    0.22585
  1   298     -1.72804    0.17825


No gap

Forces in eV/Ang:
  0 Cu    0.00181   -0.00038    0.03454
  1 Cu    0.00245    0.00082    0.04431
  2 Cu    0.00150    0.00225    0.04326
  3 Cu    0.00106    0.00071    0.04636
  4 Cu    0.00756   -0.01124   -0.02552
  5 Cu    0.01294   -0.00576   -0.03607
  6 Cu   -0.01500   -0.02074   -0.02090
  7 Cu   -0.00882   -0.01074   -0.01134
  8 Cu    0.00238   -0.00426    0.00192
  9 Cu    0.00173    0.00049    0.00662
 10 Cu    0.00360   -0.00319   -0.00202
 11 Cu   -0.00072    0.00527   -0.00124
 12 Cu   -0.00222    0.00825   -0.00937
 13 Cu    0.01005   -0.00079   -0.01223
 14 Cu    0.00889   -0.01229    0.02108
 15 Cu   -0.00706    0.00022   -0.00226
 16 Cu   -0.00109   -0.00127    0.04846
 17 Cu   -0.00216    0.00241    0.03591
 18 Cu    0.00167    0.00093    0.03651
 19 Cu   -0.00045    0.00120    0.04525
 20 Cu   -0.01025   -0.02149   -0.02161
 21 Cu   -0.00233   -0.01765   -0.00963
 22 Cu   -0.01486   -0.00365   -0.03890
 23 Cu   -0.00075   -0.00710    0.01191
 24 Cu   -0.00074   -0.00387    0.00844
 25 Cu   -0.00049    0.00726    0.00402
 26 Cu    0.00051   -0.00546    0.00663
 27 Cu   -0.00431   -0.00568    0.02425
 28 Cu    0.00882    0.01507    0.00120
 29 Cu    0.00475   -0.00504    0.01837
 30 Cu   -0.00135    0.00067    0.04812
 31 Cu   -0.00139    0.00024    0.03525
 32 Cu   -0.01617   -0.00445   -0.03479
 33 Cu   -0.00566   -0.00503   -0.05322
 34 Cu    0.00358    0.00285   -0.01418
 35 Cu    0.00046    0.00409   -0.00537
 36 Cu   -0.00493   -0.00383    0.00412
 37 Cu   -0.00378   -0.00127   -0.05149
 38 Cu    0.00142   -0.00046    0.04311
 39 Cu    0.00418    0.00103    0.04600
 40 Cu   -0.01239   -0.00667   -0.05207
 41 Cu    0.00630   -0.00828   -0.03869
 42 Cu    0.00729   -0.01217   -0.03359
 43 Cu   -0.00158    0.00532    0.00870
 44 Cu    0.00663   -0.00751    0.01336
 45 Cu    0.01077    0.00288    0.02912
 46 Cu   -0.00219   -0.00573    0.02692
 47 Cu   -0.00277    0.01525    0.01098
 48 H    -0.01437   -0.01194   -0.13361
 49 H    -0.07419    0.01493    0.44836
 50 H    -0.28040   -0.05296    0.04547
 51 H     0.02817   -0.02740   -0.00012
 52 H     0.01881   -0.04279   -0.01920
 53 H     0.05266    0.03581   -0.01840
 54 H     0.01737    0.04248   -0.02209
 55 H     0.06838   -0.04857   -0.09615
 56 H     0.12330    0.06013   -0.10056
 57 H    -0.02248    0.01799   -0.00661
 58 H    -0.01736    0.00577   -0.02470
 59 H     0.01843    0.00331   -0.02643
 60 H    -0.00036    0.01602    0.01740
 61 H     0.02467    0.03764    0.00504
 62 H     0.00871    0.02477   -0.00084
 63 H     0.03540   -0.02598   -0.00416
 64 H     0.00550    0.00957   -0.00218
 65 H     0.01615   -0.00757   -0.00437
 66 O    -0.02563   -0.03308   -0.02308
 67 O     0.00804   -0.06366    0.03515
 68 O    -0.04356   -0.00598   -0.00262
 69 O     0.20298    0.00069   -0.21625
 70 O    -0.01248    0.00608   -0.00103
 71 O     0.05019    0.03887    0.02056
 72 O     0.01554    0.00519    0.00460
 73 O    -0.00912    0.00147   -0.00547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159979    1.466691   14.188020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442518    3.687130   14.191617    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729252    1.470181   14.201403    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016611    3.686660   14.202989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293429    4.409393   16.328435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010032    2.191200   16.326593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721130    4.421921   16.287182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436575    2.188417   16.314008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730290    5.921490   14.195547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015661    8.140402   14.198963    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296457    5.909621   14.201679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578738    8.146007   14.192284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581089    6.642876   16.287744    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288998    8.861226   16.327127    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010581    6.643023   16.318417    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293910    1.459138   14.201478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579751    3.691730   14.190032    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151502    4.416939   16.285764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581788    2.188744   16.284116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159423    5.916789   14.188736    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441166    8.141003   14.188029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719374    8.869199   16.285805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435632    6.641079   16.304598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150375    8.867365   16.286118    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336385    1.718850   19.568881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.384774    2.560655   18.292503    ( 0.0000,  0.0000,  0.0000)
  50 H      6.385103    2.417839   19.864625    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023432    4.607700   19.658537    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173437    4.524886   18.560482    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764994    4.012576   19.658068    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368092    4.888568   18.515317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.789713    1.483013   20.149680    ( 0.0000,  0.0000,  0.0000)
  56 H      4.703320    3.103987   20.180202    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359987    6.191530   19.668522    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366475    7.079562   18.549891    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111908    6.828329   20.090579    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027070    9.011661   19.657002    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168879    8.905145   18.550641    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782430    8.470909   19.685986    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375553    9.345255   18.518098    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671710    5.896602   20.064328    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604423    7.609306   20.076452    ( 0.0000,  0.0000,  0.0000)
  66 O      7.463877    2.552359   19.363663    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036817    4.539071   19.571712    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325156    0.412261   19.540975    ( 0.0000,  0.0000,  0.0000)
  69 O      5.285262    2.314007   20.461732    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488289    7.028644   19.563518    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037520    8.919876   19.564082    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324270    4.841036   19.537134    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113029    6.763111   20.454469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:32  -4.84   +inf  -269.809025    3             
iter:   2  06:17:37  -5.02  -3.50  -269.808588    3             
iter:   3  06:18:43  -5.86  -3.60  -269.806840    2             
iter:   4  06:19:48  -6.16  -4.13  -269.806800    3             
iter:   5  06:20:53  -6.51  -4.31  -269.806899    2             
iter:   6  06:21:59  -6.87  -4.26  -269.806856    2             
iter:   7  06:23:04  -6.50  -4.54  -269.806768    2             
iter:   8  06:24:10  -7.56  -4.64  -269.806765    2             

Converged after 8 iterations.

Dipole moment: (46.916953, -6.289742, 0.839722) |e|*Ang

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

Kinetic:       -619.111019
Potential:     +463.683103
External:        +0.000000
XC:            -125.067193
Entropy (-ST):   -0.521863
Local:          +10.949276
--------------------------
Free energy:   -270.067697
Extrapolated:  -269.806765

Fermi level: -1.63555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91834    0.23604
  0   296     -1.89935    0.23332
  0   297     -1.74116    0.18548
  0   298     -1.35802    0.01467

  1   295     -1.95741    0.24038
  1   296     -1.93581    0.23817
  1   297     -1.85892    0.22581
  1   298     -1.72639    0.17817


No gap

Forces in eV/Ang:
  0 Cu    0.00130   -0.00096    0.03274
  1 Cu    0.00220    0.00165    0.04243
  2 Cu    0.00174    0.00159    0.04151
  3 Cu    0.00087    0.00157    0.04479
  4 Cu    0.00621   -0.01060   -0.02804
  5 Cu    0.01255   -0.00607   -0.03619
  6 Cu   -0.01556   -0.02009   -0.02621
  7 Cu   -0.00996   -0.01141   -0.01414
  8 Cu    0.00464   -0.00492   -0.00000
  9 Cu    0.00265   -0.00008    0.00270
 10 Cu    0.00093   -0.00450   -0.00336
 11 Cu   -0.00262    0.00363   -0.00430
 12 Cu   -0.00279    0.00757   -0.01201
 13 Cu    0.00738   -0.00149   -0.01335
 14 Cu    0.00574   -0.01110    0.01747
 15 Cu   -0.00687   -0.00181   -0.00488
 16 Cu   -0.00090   -0.00088    0.04615
 17 Cu   -0.00155    0.00163    0.03368
 18 Cu    0.00122    0.00141    0.03480
 19 Cu   -0.00080    0.00045    0.04311
 20 Cu   -0.00997   -0.02201   -0.02396
 21 Cu   -0.00348   -0.01709   -0.01295
 22 Cu   -0.01358   -0.00234   -0.04273
 23 Cu   -0.00268   -0.00507    0.00960
 24 Cu   -0.00140   -0.00293    0.00696
 25 Cu   -0.00037    0.00815    0.00007
 26 Cu    0.00273   -0.00507    0.00444
 27 Cu   -0.00049   -0.00103    0.01834
 28 Cu    0.00827    0.01266   -0.00153
 29 Cu    0.00201   -0.00069    0.01350
 30 Cu   -0.00109    0.00007    0.04618
 31 Cu   -0.00096    0.00096    0.03309
 32 Cu   -0.01426   -0.00534   -0.03758
 33 Cu   -0.00370   -0.00519   -0.05635
 34 Cu    0.00301    0.00114   -0.01167
 35 Cu    0.00195    0.00340   -0.00322
 36 Cu   -0.00239   -0.00235    0.00012
 37 Cu    0.00019   -0.00643   -0.06574
 38 Cu    0.00167    0.00008    0.04114
 39 Cu    0.00390    0.00035    0.04423
 40 Cu   -0.01146   -0.00714   -0.05346
 41 Cu    0.00534   -0.00891   -0.04042
 42 Cu    0.00707   -0.01202   -0.03541
 43 Cu    0.00091    0.00601    0.00562
 44 Cu    0.00519   -0.00536    0.01249
 45 Cu    0.00736    0.00166    0.02264
 46 Cu   -0.00196   -0.00301    0.02017
 47 Cu   -0.00073    0.01255    0.00654
 48 H    -0.00991   -0.01937   -0.12159
 49 H    -0.06779    0.01923    0.45945
 50 H    -0.27183   -0.06219    0.04438
 51 H     0.01907   -0.03071    0.00250
 52 H     0.01932   -0.04318   -0.00707
 53 H     0.04075    0.01834   -0.01744
 54 H     0.01795    0.04078   -0.00938
 55 H     0.07179   -0.03028   -0.09872
 56 H     0.11025    0.05063   -0.10214
 57 H    -0.01871    0.01376   -0.00594
 58 H    -0.01621    0.00575   -0.01699
 59 H     0.01857    0.00149   -0.02650
 60 H     0.01701    0.01768    0.01334
 61 H     0.02365    0.03932    0.00120
 62 H    -0.00174    0.01147    0.00003
 63 H     0.03551   -0.02771   -0.00376
 64 H     0.00805    0.00898   -0.00238
 65 H     0.01368   -0.00530   -0.00349
 66 O    -0.04041   -0.02908   -0.04189
 67 O     0.01972   -0.06612    0.02064
 68 O    -0.02453    0.01140   -0.00562
 69 O     0.19167   -0.00308   -0.22376
 70 O    -0.01897    0.00745   -0.00558
 71 O     0.02502    0.04114    0.03002
 72 O     0.02422    0.02512   -0.01028
 73 O    -0.00523   -0.00147   -0.00640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159725    1.466625   14.188572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442435    3.687060   14.191746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729574    1.470063   14.201211    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016693    3.686855   14.202776    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293725    4.409209   16.327992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010708    2.190828   16.325635    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721606    4.421275   16.287098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436682    2.188226   16.312978    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730216    5.921175   14.195742    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015620    8.140185   14.199063    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296489    5.909664   14.201866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578797    8.145818   14.192387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580893    6.642408   16.288043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289576    8.861608   16.326136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010904    6.642412   16.318526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294521    1.459373   14.200819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579934    3.691600   14.189371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151505    4.416519   16.285229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581309    2.189457   16.286385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159348    5.916899   14.189033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441522    8.140519   14.188287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719917    8.869114   16.286131    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435598    6.640656   16.305137    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150371    8.867809   16.285421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335883    1.720142   19.566238    ( 0.0000,  0.0000,  0.0000)
  49 H      7.380276    2.561764   18.293104    ( 0.0000,  0.0000,  0.0000)
  50 H      6.384413    2.418669   19.868029    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024269    4.608717   19.658728    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173937    4.524596   18.560609    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766991    4.013315   19.658278    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368292    4.890013   18.515080    ( 0.0000,  0.0000,  0.0000)
  55 H      4.790775    1.482301   20.152672    ( 0.0000,  0.0000,  0.0000)
  56 H      4.706651    3.105297   20.182638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359439    6.191955   19.668453    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365849    7.079536   18.549478    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111541    6.828530   20.090879    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027394    9.011162   19.657805    ( 0.0000,  0.0000,  0.0000)
  61 H      4.170018    8.906053   18.551303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782926    8.470860   19.686523    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375989    9.344962   18.518854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671199    5.896936   20.064510    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604747    7.609664   20.076386    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464096    2.553729   19.364705    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037448    4.539072   19.572461    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324933    0.411820   19.541421    ( 0.0000,  0.0000,  0.0000)
  69 O      5.287357    2.313796   20.463972    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487983    7.028912   19.563332    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038556    8.920447   19.564902    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325359    4.841950   19.537079    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112444    6.763362   20.454800    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:01  -4.65   +inf  -269.811203    3             
iter:   2  06:30:07  -5.06  -3.47  -269.809587    3             
iter:   3  06:31:12  -5.80  -3.62  -269.808212    2             
iter:   4  06:32:18  -6.12  -3.99  -269.807983    2             
iter:   5  06:33:23  -6.15  -4.16  -269.807926    3             
iter:   6  06:34:28  -6.74  -4.34  -269.807919    2             
iter:   7  06:35:34  -6.43  -4.48  -269.807950    2             
iter:   8  06:36:39  -7.48  -4.71  -269.807967    2             

Converged after 8 iterations.

Dipole moment: (46.910844, -6.409649, 0.838420) |e|*Ang

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

Kinetic:       -619.485626
Potential:     +464.011683
External:        +0.000000
XC:            -125.024607
Entropy (-ST):   -0.521743
Local:          +10.951454
--------------------------
Free energy:   -270.068839
Extrapolated:  -269.807967

Fermi level: -1.63599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91874    0.23604
  0   296     -1.89960    0.23329
  0   297     -1.74137    0.18538
  0   298     -1.35884    0.01472

  1   295     -1.95794    0.24039
  1   296     -1.93623    0.23817
  1   297     -1.85961    0.22586
  1   298     -1.72714    0.17833


No gap

Forces in eV/Ang:
  0 Cu    0.00182   -0.00074    0.03331
  1 Cu    0.00216    0.00049    0.04246
  2 Cu    0.00172    0.00197    0.04233
  3 Cu    0.00123    0.00033    0.04508
  4 Cu    0.00683   -0.01104   -0.02539
  5 Cu    0.01185   -0.00641   -0.03295
  6 Cu   -0.01551   -0.01993   -0.02317
  7 Cu   -0.00907   -0.01223   -0.01210
  8 Cu    0.00365   -0.00354   -0.00285
  9 Cu    0.00312    0.00062    0.00176
 10 Cu    0.00174   -0.00456   -0.00296
 11 Cu    0.00046    0.00337   -0.00308
 12 Cu   -0.00385    0.00876   -0.00639
 13 Cu    0.00541    0.00146   -0.00444
 14 Cu    0.00577   -0.00805    0.02584
 15 Cu   -0.00461   -0.00014    0.00424
 16 Cu   -0.00131   -0.00081    0.04732
 17 Cu   -0.00203    0.00270    0.03523
 18 Cu    0.00158    0.00122    0.03528
 19 Cu   -0.00072    0.00151    0.04434
 20 Cu   -0.01021   -0.02204   -0.02061
 21 Cu   -0.00197   -0.01606   -0.00897
 22 Cu   -0.01500   -0.00163   -0.03804
 23 Cu    0.00003   -0.00472    0.01100
 24 Cu    0.00120   -0.00296    0.00718
 25 Cu   -0.00019    0.00608    0.00022
 26 Cu    0.00119   -0.00619    0.00309
 27 Cu    0.00024   -0.00062    0.02185
 28 Cu    0.00539    0.00860    0.00579
 29 Cu    0.00156    0.00074    0.01833
 30 Cu   -0.00158    0.00043    0.04679
 31 Cu   -0.00128   -0.00011    0.03375
 32 Cu   -0.01394   -0.00568   -0.03484
 33 Cu   -0.00434   -0.00669   -0.05280
 34 Cu    0.00168    0.00153   -0.00735
 35 Cu   -0.00111    0.00450    0.00289
 36 Cu   -0.00272    0.00101    0.00698
 37 Cu    0.00113   -0.00735   -0.07007
 38 Cu    0.00171   -0.00011    0.04197
 39 Cu    0.00430    0.00124    0.04500
 40 Cu   -0.01219   -0.00669   -0.05041
 41 Cu    0.00665   -0.00895   -0.03777
 42 Cu    0.00687   -0.01166   -0.03182
 43 Cu   -0.00114    0.00384    0.00590
 44 Cu    0.00398   -0.00330    0.01217
 45 Cu    0.00711   -0.00046    0.02939
 46 Cu   -0.00102   -0.00301    0.02420
 47 Cu    0.00009    0.00769    0.01420
 48 H    -0.00058   -0.03252   -0.10739
 49 H    -0.06042    0.02437    0.47785
 50 H    -0.26302   -0.07075    0.04446
 51 H     0.01057   -0.03330    0.00559
 52 H     0.01952   -0.04360    0.01156
 53 H     0.03365    0.00698   -0.01744
 54 H     0.01869    0.03977   -0.00235
 55 H     0.07986   -0.01163   -0.09878
 56 H     0.10614    0.03620   -0.09973
 57 H    -0.01482    0.00918   -0.00514
 58 H    -0.01538    0.00551   -0.00897
 59 H     0.01520   -0.00016   -0.02491
 60 H     0.03592    0.01872    0.01064
 61 H     0.02318    0.04147    0.00646
 62 H    -0.01477   -0.00596    0.00162
 63 H     0.03546   -0.02990   -0.00731
 64 H     0.00822    0.00642   -0.00354
 65 H     0.00922   -0.00134   -0.00359
 66 O    -0.05702   -0.01776   -0.08481
 67 O     0.03200   -0.06985   -0.00588
 68 O    -0.00187    0.02935   -0.01100
 69 O     0.17296    0.00389   -0.23092
 70 O    -0.02731    0.00737   -0.01383
 71 O     0.00394    0.04622    0.02163
 72 O     0.02784    0.03283   -0.02005
 73 O     0.00886   -0.00266   -0.00750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159391    1.466593   14.189202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442362    3.686965   14.191815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729954    1.469900   14.200963    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016850    3.687041   14.202520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294029    4.409038   16.327557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011411    2.190424   16.324642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722140    4.420561   16.287111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436860    2.188003   16.311879    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730160    5.920825   14.195977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015633    8.139947   14.199171    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296539    5.909663   14.202049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578866    8.145579   14.192441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580736    6.641924   16.288405    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290211    8.861949   16.325043    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011249    6.641768   16.318703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295250    1.459663   14.200210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580103    3.691423   14.188787    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151558    4.416113   16.284659    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580801    2.190199   16.288911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159244    5.916988   14.189356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441902    8.140030   14.188580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720525    8.868937   16.286562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435587    6.640187   16.305790    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150398    8.868221   16.284682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335359    1.721537   19.563247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.375071    2.563218   18.293820    ( 0.0000,  0.0000,  0.0000)
  50 H      6.383852    2.419381   19.871907    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025097    4.609799   19.659032    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174613    4.524197   18.561057    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769079    4.013820   19.658457    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368577    4.891705   18.515064    ( 0.0000,  0.0000,  0.0000)
  55 H      4.791926    1.481907   20.156185    ( 0.0000,  0.0000,  0.0000)
  56 H      4.710052    3.106573   20.185564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358874    6.192361   19.668390    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365116    7.079499   18.549175    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111105    6.828712   20.091236    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028122    9.010651   19.658667    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171367    8.907248   18.552130    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783326    8.470560   19.687172    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376550    9.344531   18.519768    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670668    5.897303   20.064717    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605048    7.610160   20.076354    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464143    2.555585   19.365431    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038401    4.539108   19.572960    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325043    0.411591   19.541746    ( 0.0000,  0.0000,  0.0000)
  69 O      5.289669    2.313656   20.466334    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487510    7.029228   19.562962    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039395    8.921115   19.565892    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326645    4.843234   19.536739    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111886    6.763634   20.455144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:31  -4.59   +inf  -269.810864    3             
iter:   2  06:42:37  -5.14  -3.56  -269.810305    3             
iter:   3  06:43:42  -5.94  -3.65  -269.809004    2             
iter:   4  06:44:47  -5.54  -4.07  -269.808924    3             
iter:   5  06:45:53  -6.49  -4.22  -269.808956    2             
iter:   6  06:46:58  -6.58  -4.27  -269.808926    2             
iter:   7  06:48:04  -6.23  -4.45  -269.808842    2             
iter:   8  06:49:09  -7.23  -4.62  -269.808833    2             
iter:   9  06:50:15  -6.87  -4.61  -269.808858    2             
iter:  10  06:51:20  -8.08  -4.92  -269.808853    2             

Converged after 10 iterations.

Dipole moment: (46.903230, -6.534796, 0.841768) |e|*Ang

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

Kinetic:       -619.315347
Potential:     +463.860440
External:        +0.000000
XC:            -125.041461
Entropy (-ST):   -0.521822
Local:          +10.948426
--------------------------
Free energy:   -270.069764
Extrapolated:  -269.808853

Fermi level: -1.63353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91623    0.23603
  0   296     -1.89701    0.23327
  0   297     -1.73882    0.18533
  0   298     -1.35621    0.01470

  1   295     -1.95544    0.24039
  1   296     -1.93368    0.23816
  1   297     -1.85723    0.22588
  1   298     -1.72464    0.17831


No gap

Forces in eV/Ang:
  0 Cu    0.00130   -0.00108    0.03420
  1 Cu    0.00207    0.00151    0.04359
  2 Cu    0.00187    0.00149    0.04308
  3 Cu    0.00094    0.00145    0.04600
  4 Cu    0.00588   -0.01043   -0.02721
  5 Cu    0.01146   -0.00655   -0.03202
  6 Cu   -0.01591   -0.01967   -0.02821
  7 Cu   -0.00968   -0.01247   -0.01396
  8 Cu    0.00693   -0.00431   -0.00459
  9 Cu    0.00500    0.00001   -0.00109
 10 Cu   -0.00048   -0.00547   -0.00345
 11 Cu   -0.00257    0.00136   -0.00513
 12 Cu   -0.00395    0.00794   -0.00687
 13 Cu    0.00348    0.00107   -0.00556
 14 Cu    0.00281   -0.00741    0.02053
 15 Cu   -0.00497   -0.00150    0.00285
 16 Cu   -0.00100   -0.00082    0.04760
 17 Cu   -0.00138    0.00174    0.03524
 18 Cu    0.00118    0.00145    0.03616
 19 Cu   -0.00100    0.00067    0.04460
 20 Cu   -0.00997   -0.02229   -0.02228
 21 Cu   -0.00326   -0.01603   -0.01155
 22 Cu   -0.01353   -0.00102   -0.04121
 23 Cu   -0.00176   -0.00347    0.00926
 24 Cu    0.00043   -0.00158    0.00560
 25 Cu   -0.00039    0.00685   -0.00276
 26 Cu    0.00325   -0.00551    0.00119
 27 Cu    0.00333    0.00288    0.01913
 28 Cu    0.00506    0.00694    0.00680
 29 Cu   -0.00032    0.00402    0.01535
 30 Cu   -0.00122    0.00007    0.04763
 31 Cu   -0.00091    0.00081    0.03460
 32 Cu   -0.01236   -0.00602   -0.03705
 33 Cu   -0.00282   -0.00691   -0.05536
 34 Cu   -0.00026   -0.00065   -0.00522
 35 Cu    0.00065    0.00418    0.00512
 36 Cu   -0.00070    0.00138    0.00505
 37 Cu    0.00523   -0.01249   -0.08419
 38 Cu    0.00180    0.00018    0.04261
 39 Cu    0.00393    0.00046    0.04580
 40 Cu   -0.01100   -0.00729   -0.05094
 41 Cu    0.00561   -0.00954   -0.03837
 42 Cu    0.00663   -0.01173   -0.03267
 43 Cu    0.00185    0.00405    0.00293
 44 Cu    0.00300   -0.00109    0.01117
 45 Cu    0.00447   -0.00072    0.02317
 46 Cu   -0.00062   -0.00098    0.01940
 47 Cu    0.00154    0.00584    0.01437
 48 H     0.00627   -0.04088   -0.09340
 49 H    -0.04780    0.02858    0.48389
 50 H    -0.25456   -0.07842    0.03903
 51 H     0.01189   -0.03768    0.00594
 52 H     0.02130   -0.04331    0.01074
 53 H     0.03479    0.01308   -0.02188
 54 H     0.02009    0.03758   -0.01190
 55 H     0.08401    0.00212   -0.10641
 56 H     0.09759    0.02182   -0.10225
 57 H    -0.01238    0.00829   -0.00549
 58 H    -0.01436    0.00650   -0.01116
 59 H     0.01372   -0.00174   -0.02440
 60 H     0.03390    0.02205    0.00795
 61 H     0.01996    0.04158    0.01030
 62 H    -0.01692   -0.00401   -0.00196
 63 H     0.03505   -0.03141   -0.02194
 64 H     0.00952    0.00362   -0.00561
 65 H     0.00518    0.00047   -0.00292
 66 O    -0.07519   -0.01806   -0.09600
 67 O     0.02631   -0.07146   -0.00088
 68 O    -0.00320    0.03264    0.00720
 69 O     0.14878    0.00855   -0.23298
 70 O    -0.02778    0.00798   -0.00536
 71 O     0.00433    0.04318    0.01806
 72 O     0.01759    0.02298   -0.00226
 73 O     0.01676   -0.00205   -0.00716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159024    1.466590   14.189905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442332    3.686832   14.191776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730356    1.469675   14.200650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017036    3.687180   14.202190    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294333    4.408889   16.327127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012096    2.189977   16.323583    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722685    4.419782   16.287130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437097    2.187727   16.310681    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730089    5.920457   14.196227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015689    8.139711   14.199263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296609    5.909626   14.202183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578982    8.145300   14.192414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580675    6.641486   16.288789    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290904    8.862227   16.323858    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011589    6.641145   16.318906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296076    1.459979   14.199698    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580289    3.691189   14.188332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151702    4.415727   16.284008    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580323    2.190882   16.291526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159164    5.917058   14.189659    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442290    8.139574   14.188897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721157    8.868658   16.286995    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435605    6.639707   16.306486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150479    8.868586   16.283899    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334885    1.722910   19.560027    ( 0.0000,  0.0000,  0.0000)
  49 H      7.369363    2.565051   18.294590    ( 0.0000,  0.0000,  0.0000)
  50 H      6.383516    2.419848   19.876092    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025932    4.610856   19.659447    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175511    4.523667   18.561819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771236    4.014177   19.658493    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368981    4.893619   18.515110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.793158    1.482033   20.160072    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713363    3.107572   20.188925    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358323    6.192729   19.668329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364289    7.079467   18.548937    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110577    6.828854   20.091652    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029210    9.010190   19.659551    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172888    8.908756   18.553203    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783609    8.470043   19.687872    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377255    9.343913   18.520583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670138    5.897659   20.064915    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605264    7.610818   20.076366    ( 0.0000,  0.0000,  0.0000)
  66 O      7.463717    2.557977   19.365813    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039568    4.539170   19.573307    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325438    0.411629   19.542259    ( 0.0000,  0.0000,  0.0000)
  69 O      5.291812    2.313671   20.468631    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486867    7.029607   19.562550    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040052    8.921821   19.566991    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327929    4.844689   19.536427    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111492    6.763939   20.455508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:04  -4.64   +inf  -269.810334    3             
iter:   2  06:54:09  -5.59  -3.75  -269.809898    3             
iter:   3  06:55:15  -6.38  -3.84  -269.809652    2             
iter:   4  06:56:20  -6.02  -4.08  -269.809561    3             
iter:   5  06:57:25  -6.64  -4.25  -269.809559    2             
iter:   6  06:58:31  -6.63  -4.44  -269.809571    2             
iter:   7  06:59:36  -6.82  -4.55  -269.809537    2             
iter:   8  07:00:42  -7.72  -4.68  -269.809533    2             

Converged after 8 iterations.

Dipole moment: (46.880974, -6.656747, 0.844434) |e|*Ang

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

Kinetic:       -619.366081
Potential:     +463.902048
External:        +0.000000
XC:            -125.037116
Entropy (-ST):   -0.521836
Local:          +10.952534
--------------------------
Free energy:   -270.070451
Extrapolated:  -269.809533

Fermi level: -1.63155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91442    0.23605
  0   296     -1.89491    0.23325
  0   297     -1.73674    0.18528
  0   298     -1.35424    0.01470

  1   295     -1.95360    0.24040
  1   296     -1.93169    0.23816
  1   297     -1.85548    0.22593
  1   298     -1.72279    0.17837


No gap

Forces in eV/Ang:
  0 Cu    0.00173   -0.00127    0.03230
  1 Cu    0.00223    0.00044    0.04166
  2 Cu    0.00168    0.00127    0.04127
  3 Cu    0.00116    0.00045    0.04396
  4 Cu    0.00649   -0.01103   -0.02710
  5 Cu    0.01063   -0.00707   -0.03033
  6 Cu   -0.01593   -0.02009   -0.02816
  7 Cu   -0.00844   -0.01322   -0.01386
  8 Cu    0.00721   -0.00400   -0.00703
  9 Cu    0.00606    0.00033   -0.00023
 10 Cu    0.00012   -0.00524   -0.00173
 11 Cu   -0.00127    0.00031   -0.00203
 12 Cu   -0.00492    0.00829   -0.00525
 13 Cu    0.00226    0.00377   -0.00102
 14 Cu    0.00260   -0.00534    0.02154
 15 Cu   -0.00324    0.00037    0.00879
 16 Cu   -0.00117   -0.00064    0.04615
 17 Cu   -0.00150    0.00279    0.03373
 18 Cu    0.00135    0.00159    0.03420
 19 Cu   -0.00099    0.00179    0.04297
 20 Cu   -0.00999   -0.02183   -0.02165
 21 Cu   -0.00252   -0.01507   -0.01061
 22 Cu   -0.01421   -0.00017   -0.03962
 23 Cu    0.00034   -0.00276    0.01104
 24 Cu    0.00280   -0.00092    0.00631
 25 Cu   -0.00027    0.00599   -0.00108
 26 Cu    0.00205   -0.00565    0.00127
 27 Cu    0.00314    0.00323    0.01801
 28 Cu    0.00226    0.00433    0.01175
 29 Cu    0.00016    0.00535    0.01591
 30 Cu   -0.00146    0.00009    0.04591
 31 Cu   -0.00130   -0.00018    0.03293
 32 Cu   -0.01211   -0.00658   -0.03659
 33 Cu   -0.00329   -0.00850   -0.05441
 34 Cu   -0.00303   -0.00177   -0.00062
 35 Cu   -0.00154    0.00527    0.01152
 36 Cu   -0.00148    0.00313    0.00853
 37 Cu    0.00669   -0.01480   -0.09556
 38 Cu    0.00178    0.00044    0.04081
 39 Cu    0.00403    0.00134    0.04385
 40 Cu   -0.01135   -0.00682   -0.05022
 41 Cu    0.00645   -0.00937   -0.03778
 42 Cu    0.00645   -0.01110   -0.03155
 43 Cu    0.00085    0.00266    0.00349
 44 Cu    0.00145    0.00091    0.01078
 45 Cu    0.00481   -0.00104    0.02383
 46 Cu    0.00036   -0.00104    0.01890
 47 Cu    0.00115    0.00222    0.01998
 48 H     0.00286   -0.03058   -0.08805
 49 H    -0.04228    0.03410    0.48551
 50 H    -0.24783   -0.07933    0.03096
 51 H     0.02218   -0.04005    0.00398
 52 H     0.02496   -0.04374   -0.00303
 53 H     0.04214    0.02582   -0.02687
 54 H     0.02174    0.03788   -0.02302
 55 H     0.08138   -0.00147   -0.11371
 56 H     0.08676    0.02427   -0.10701
 57 H    -0.01370    0.01246   -0.00684
 58 H    -0.01514    0.00747   -0.01732
 59 H     0.01561   -0.00205   -0.02575
 60 H     0.01561    0.02583    0.00804
 61 H     0.01850    0.04319    0.01311
 62 H    -0.00881    0.01377   -0.00598
 63 H     0.03585   -0.03166   -0.02802
 64 H     0.01183    0.00340   -0.00676
 65 H     0.00439   -0.00093   -0.00090
 66 O    -0.06596   -0.04629   -0.10015
 67 O     0.01007   -0.07257    0.01700
 68 O    -0.01919    0.01614    0.01049
 69 O     0.15422    0.01444   -0.21748
 70 O    -0.02155    0.00216    0.00495
 71 O     0.02727    0.04176    0.01194
 72 O     0.00727    0.00409    0.01333
 73 O     0.01351    0.00024   -0.00827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158574    1.466633   14.190733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442367    3.686647   14.191629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730840    1.469361   14.200266    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017304    3.687260   14.201816    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294635    4.408781   16.326690    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012793    2.189489   16.322423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723294    4.418887   16.287183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437450    2.187403   16.309361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730036    5.920043   14.196562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015852    8.139464   14.199366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296711    5.909526   14.202318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579139    8.144944   14.192294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580715    6.641066   16.289223    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291681    8.862417   16.322540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011969    6.640510   16.319179    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297047    1.460340   14.199349    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580466    3.690884   14.188120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151949    4.415365   16.283258    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579842    2.191526   16.294355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159081    5.917088   14.189987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442696    8.139149   14.189271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721887    8.868230   16.287498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435677    6.639168   16.307303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150612    8.868874   16.283097    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334250    1.724659   19.556204    ( 0.0000,  0.0000,  0.0000)
  49 H      7.362621    2.567553   18.295358    ( 0.0000,  0.0000,  0.0000)
  50 H      6.383451    2.420061   19.880798    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027051    4.611928   19.659981    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176839    4.522892   18.562742    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773789    4.014651   19.658228    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369608    4.896000   18.515004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.794465    1.482644   20.164580    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716703    3.108418   20.192973    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357688    6.193174   19.668234    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363252    7.079457   18.548613    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109940    6.828968   20.092140    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030419    9.009821   19.660563    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174748    8.910832   18.554741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783972    8.469601   19.688618    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378242    9.342988   18.521230    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669601    5.898042   20.065106    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605401    7.611688   20.076471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.462953    2.560646   19.365901    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040754    4.539260   19.573895    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325839    0.411629   19.543095    ( 0.0000,  0.0000,  0.0000)
  69 O      5.294131    2.313971   20.471231    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486100    7.029976   19.562255    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041054    8.922606   19.568192    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329112    4.846061   19.536440    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111177    6.764355   20.455907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:43  -4.52   +inf  -269.811034    3             
iter:   2  07:05:48  -5.52  -3.74  -269.810455    3             
iter:   3  07:06:53  -6.24  -3.81  -269.810048    2             
iter:   4  07:07:59  -6.12  -4.06  -269.809915    3             
iter:   5  07:09:04  -6.25  -4.17  -269.809936    2             
iter:   6  07:10:09  -6.46  -4.40  -269.809917    2             
iter:   7  07:11:15  -6.26  -4.46  -269.809912    2             
iter:   8  07:12:20  -7.23  -4.55  -269.809900    2             
iter:   9  07:13:26  -7.31  -4.66  -269.809898    2             
iter:  10  07:14:31  -7.15  -4.80  -269.809886    2             
iter:  11  07:15:36  -7.72  -5.00  -269.809885    2             

Converged after 11 iterations.

Dipole moment: (46.850543, -6.790920, 0.847077) |e|*Ang

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

Kinetic:       -619.345561
Potential:     +463.890533
External:        +0.000000
XC:            -125.042027
Entropy (-ST):   -0.521832
Local:          +10.948086
--------------------------
Free energy:   -270.070801
Extrapolated:  -269.809885

Fermi level: -1.62923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91199    0.23604
  0   296     -1.89242    0.23322
  0   297     -1.73422    0.18519
  0   298     -1.35199    0.01471

  1   295     -1.95132    0.24040
  1   296     -1.92926    0.23815
  1   297     -1.85338    0.22598
  1   298     -1.72063    0.17845


No gap

Forces in eV/Ang:
  0 Cu    0.00136   -0.00113    0.03414
  1 Cu    0.00198    0.00137    0.04324
  2 Cu    0.00190    0.00133    0.04297
  3 Cu    0.00104    0.00138    0.04566
  4 Cu    0.00580   -0.01057   -0.02819
  5 Cu    0.00985   -0.00690   -0.02818
  6 Cu   -0.01562   -0.01957   -0.03075
  7 Cu   -0.00851   -0.01327   -0.01432
  8 Cu    0.01125   -0.00500   -0.01039
  9 Cu    0.00755    0.00015   -0.00218
 10 Cu   -0.00206   -0.00602   -0.00126
 11 Cu   -0.00392   -0.00081   -0.00344
 12 Cu   -0.00544    0.00661   -0.00094
 13 Cu    0.00045    0.00350    0.00414
 14 Cu    0.00050   -0.00371    0.02171
 15 Cu   -0.00299   -0.00111    0.01208
 16 Cu   -0.00104   -0.00078    0.04748
 17 Cu   -0.00119    0.00187    0.03508
 18 Cu    0.00113    0.00142    0.03594
 19 Cu   -0.00114    0.00091    0.04437
 20 Cu   -0.00998   -0.02257   -0.02209
 21 Cu   -0.00328   -0.01495   -0.01145
 22 Cu   -0.01331   -0.00037   -0.04024
 23 Cu   -0.00059   -0.00128    0.00965
 24 Cu    0.00149   -0.00027    0.00514
 25 Cu   -0.00058    0.00643   -0.00347
 26 Cu    0.00382   -0.00514   -0.00028
 27 Cu    0.00517    0.00540    0.01824
 28 Cu    0.00032    0.00304    0.01681
 29 Cu   -0.00193    0.00788    0.01625
 30 Cu   -0.00129    0.00007    0.04744
 31 Cu   -0.00092    0.00072    0.03460
 32 Cu   -0.01046   -0.00633   -0.03708
 33 Cu   -0.00259   -0.00884   -0.05488
 34 Cu   -0.00599   -0.00439    0.00010
 35 Cu    0.00004    0.00610    0.01175
 36 Cu    0.00037    0.00346    0.01226
 37 Cu    0.01029   -0.01871   -0.10651
 38 Cu    0.00188    0.00030    0.04251
 39 Cu    0.00386    0.00060    0.04568
 40 Cu   -0.01015   -0.00749   -0.04944
 41 Cu    0.00582   -0.01011   -0.03658
 42 Cu    0.00626   -0.01122   -0.03102
 43 Cu    0.00347    0.00249    0.00047
 44 Cu    0.00101    0.00247    0.00979
 45 Cu    0.00239   -0.00049    0.02215
 46 Cu    0.00182    0.00067    0.01723
 47 Cu    0.00384    0.00078    0.02423
 48 H     0.00078   -0.02267   -0.08031
 49 H    -0.03161    0.03740    0.48267
 50 H    -0.24083   -0.07645    0.01560
 51 H     0.02310   -0.04317    0.00123
 52 H     0.02569   -0.04298   -0.01248
 53 H     0.03578    0.02509   -0.02954
 54 H     0.02244    0.03461   -0.01768
 55 H     0.07588   -0.00918   -0.12712
 56 H     0.06896    0.03402   -0.11905
 57 H    -0.01424    0.01468   -0.00723
 58 H    -0.01389    0.00811   -0.01583
 59 H     0.02197   -0.00180   -0.02886
 60 H     0.00332    0.02965    0.00598
 61 H     0.01610    0.04185    0.00448
 62 H    -0.00420    0.02687   -0.00874
 63 H     0.03575   -0.03094   -0.02039
 64 H     0.01617    0.00489   -0.00669
 65 H     0.00590   -0.00457    0.00142
 66 O    -0.06171   -0.07411   -0.09379
 67 O     0.00552   -0.07220    0.02908
 68 O    -0.02850    0.00739   -0.00434
 69 O     0.15978    0.01100   -0.19594
 70 O    -0.01625   -0.00185    0.00551
 71 O     0.03558    0.03922    0.02100
 72 O     0.00794    0.00529    0.00666
 73 O     0.00121   -0.00059   -0.00940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158116    1.466715   14.191647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442521    3.686395   14.191309    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731370    1.468918   14.199810    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017607    3.687240   14.201361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294900    4.408719   16.326346    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013437    2.188950   16.321262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723922    4.417890   16.287291    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437936    2.186991   16.307983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729981    5.919610   14.196976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016116    8.139222   14.199464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296848    5.909365   14.202402    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579391    8.144507   14.192028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580929    6.640733   16.289732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292513    8.862479   16.321194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012344    6.639937   16.319561    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298122    1.460699   14.199227    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580671    3.690513   14.188232    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152371    4.415047   16.282469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579422    2.192029   16.297231    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159060    5.917069   14.190277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443110    8.138802   14.189701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722674    8.867636   16.288058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435850    6.638610   16.308243    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150869    8.869051   16.282390    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333248    1.727063   19.551734    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354927    2.570859   18.295943    ( 0.0000,  0.0000,  0.0000)
  50 H      6.383748    2.419983   19.885638    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028504    4.612902   19.660578    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178719    4.521784   18.563650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776583    4.015217   19.657473    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370543    4.898886   18.514853    ( 0.0000,  0.0000,  0.0000)
  55 H      4.795645    1.483640   20.169375    ( 0.0000,  0.0000,  0.0000)
  56 H      4.719658    3.109317   20.197413    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356918    6.193753   19.668086    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361988    7.079489   18.548215    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109345    6.829064   20.092615    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031456    9.009672   19.661682    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176976    8.913608   18.556644    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784544    8.469575   19.689342    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379621    9.341656   18.521832    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669164    5.898500   20.065287    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605489    7.612704   20.076743    ( 0.0000,  0.0000,  0.0000)
  66 O      7.461869    2.562983   19.365847    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041832    4.539393   19.575073    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326012    0.411375   19.543928    ( 0.0000,  0.0000,  0.0000)
  69 O      5.296860    2.314478   20.474480    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485310    7.030233   19.562101    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042664    8.923425   19.569743    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330167    4.847325   19.536678    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110672    6.764884   20.456313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:20  -4.44   +inf  -269.810175    3             
iter:   2  07:18:25  -5.68  -3.87  -269.810026    3             
iter:   3  07:19:31  -6.40  -3.95  -269.809915    2             
iter:   4  07:20:36  -6.21  -4.01  -269.809874    2             
iter:   5  07:21:41  -6.40  -4.16  -269.809918    3             
iter:   6  07:22:47  -6.83  -4.31  -269.809894    2             
iter:   7  07:23:52  -6.69  -4.50  -269.809836    2             
iter:   8  07:24:58  -7.27  -4.64  -269.809827    2             
iter:   9  07:26:03  -7.05  -4.65  -269.809858    2             
iter:  10  07:27:09  -8.05  -4.88  -269.809842    2             

Converged after 10 iterations.

Dipole moment: (46.801066, -6.938318, 0.848770) |e|*Ang

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

Kinetic:       -619.277193
Potential:     +463.832278
External:        +0.000000
XC:            -125.052269
Entropy (-ST):   -0.521864
Local:          +10.948273
--------------------------
Free energy:   -270.070774
Extrapolated:  -269.809842

Fermi level: -1.62799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91067    0.23603
  0   296     -1.89105    0.23320
  0   297     -1.73282    0.18511
  0   298     -1.35075    0.01471

  1   295     -1.95011    0.24041
  1   296     -1.92791    0.23813
  1   297     -1.85226    0.22601
  1   298     -1.71952    0.17852


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00118    0.03431
  1 Cu    0.00176    0.00138    0.04309
  2 Cu    0.00202    0.00116    0.04307
  3 Cu    0.00109    0.00140    0.04565
  4 Cu    0.00558   -0.01082   -0.02970
  5 Cu    0.00893   -0.00722   -0.02639
  6 Cu   -0.01515   -0.01963   -0.03224
  7 Cu   -0.00796   -0.01380   -0.01464
  8 Cu    0.01472   -0.00643   -0.01460
  9 Cu    0.00856    0.00047   -0.00255
 10 Cu   -0.00349   -0.00627   -0.00063
 11 Cu   -0.00566   -0.00132   -0.00349
 12 Cu   -0.00498    0.00555    0.00019
 13 Cu   -0.00021    0.00370    0.00746
 14 Cu   -0.00125   -0.00059    0.02012
 15 Cu   -0.00368   -0.00206    0.01452
 16 Cu   -0.00108   -0.00070    0.04734
 17 Cu   -0.00098    0.00187    0.03511
 18 Cu    0.00100    0.00146    0.03592
 19 Cu   -0.00129    0.00094    0.04435
 20 Cu   -0.01013   -0.02283   -0.02279
 21 Cu   -0.00384   -0.01420   -0.01192
 22 Cu   -0.01279   -0.00030   -0.04008
 23 Cu   -0.00038    0.00069    0.00857
 24 Cu    0.00077   -0.00010    0.00410
 25 Cu   -0.00083    0.00712   -0.00409
 26 Cu    0.00468   -0.00447   -0.00051
 27 Cu    0.00629    0.00717    0.01555
 28 Cu   -0.00090    0.00105    0.02031
 29 Cu   -0.00245    0.00990    0.01357
 30 Cu   -0.00127   -0.00006    0.04742
 31 Cu   -0.00077    0.00067    0.03454
 32 Cu   -0.00921   -0.00645   -0.03737
 33 Cu   -0.00244   -0.00977   -0.05493
 34 Cu   -0.00974   -0.00747    0.00009
 35 Cu    0.00066    0.00777    0.01167
 36 Cu    0.00048    0.00424    0.01475
 37 Cu    0.01392   -0.02200   -0.11857
 38 Cu    0.00204    0.00043    0.04245
 39 Cu    0.00378    0.00065    0.04582
 40 Cu   -0.00900   -0.00768   -0.04913
 41 Cu    0.00558   -0.01037   -0.03551
 42 Cu    0.00629   -0.01068   -0.03073
 43 Cu    0.00516    0.00247   -0.00131
 44 Cu    0.00036    0.00320    0.00820
 45 Cu    0.00004    0.00012    0.01904
 46 Cu    0.00215    0.00226    0.01317
 47 Cu    0.00477   -0.00156    0.02691
 48 H     0.00952   -0.03232   -0.07164
 49 H    -0.02236    0.03860    0.48232
 50 H    -0.23731   -0.07077    0.00275
 51 H     0.00947   -0.04418    0.00044
 52 H     0.02283   -0.04235    0.00001
 53 H     0.02259    0.01264   -0.02897
 54 H     0.02265    0.03164   -0.00203
 55 H     0.07770   -0.01418   -0.13298
 56 H     0.06459    0.03884   -0.12411
 57 H    -0.01138    0.01013   -0.00606
 58 H    -0.01210    0.00820   -0.00658
 59 H     0.02418   -0.00058   -0.02958
 60 H     0.01562    0.03057    0.00415
 61 H     0.01659    0.04076   -0.00472
 62 H    -0.01275    0.01797   -0.00669
 63 H     0.03491   -0.03023   -0.00936
 64 H     0.01775    0.00672   -0.00559
 65 H     0.00676   -0.00658    0.00187
 66 O    -0.06479   -0.07524   -0.09834
 67 O     0.02215   -0.07649    0.01145
 68 O    -0.01480    0.02455   -0.02494
 69 O     0.13894    0.00953   -0.18286
 70 O    -0.01937    0.00221   -0.00332
 71 O     0.00816    0.04356    0.02895
 72 O     0.01949    0.01890   -0.01254
 73 O     0.00080   -0.00391   -0.01047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157743    1.466811   14.192552    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442845    3.686074   14.190779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731906    1.468311   14.199288    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017900    3.687094   14.200816    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295110    4.408720   16.326129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013980    2.188369   16.320191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724511    4.416869   16.287436    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438538    2.186462   16.306623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729928    5.919215   14.197466    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016476    8.138993   14.199537    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297018    5.909160   14.202411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579783    8.143996   14.191591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581380    6.640573   16.290264    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293367    8.862352   16.319927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012692    6.639515   16.320013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299210    1.460970   14.199381    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580921    3.690119   14.188746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152998    4.414818   16.281698    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579142    2.192279   16.299851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159164    5.916995   14.190478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443512    8.138572   14.190163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723452    8.866875   16.288618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436147    6.638092   16.309231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151290    8.869046   16.281887    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331940    1.729878   19.546700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.346426    2.575024   18.296218    ( 0.0000,  0.0000,  0.0000)
  50 H      6.384437    2.419638   19.890139    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029926    4.613685   19.661205    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181180    4.520234   18.564913    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779191    4.015502   19.656092    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371871    4.902309   18.515103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.796649    1.484939   20.174139    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722101    3.110418   20.201952    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356045    6.194346   19.667900    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360507    7.079578   18.547985    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108889    6.829182   20.093025    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032624    9.009823   19.662875    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179666    8.917229   18.558715    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785113    8.469788   19.690086    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381507    9.339790   18.522660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668898    5.899101   20.065488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605562    7.613818   20.077226    ( 0.0000,  0.0000,  0.0000)
  66 O      7.460183    2.564986   19.365451    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043223    4.539441   19.576455    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326327    0.411305   19.544118    ( 0.0000,  0.0000,  0.0000)
  69 O      5.299558    2.315111   20.478628    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484393    7.030468   19.561848    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044165    8.924415   19.571958    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331384    4.848825   19.536616    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109959    6.765446   20.456687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:41  -4.37   +inf  -269.809940    3             
iter:   2  07:31:47  -5.56  -3.79  -269.809628    2             
iter:   3  07:32:52  -6.37  -3.87  -269.809504    2             
iter:   4  07:33:57  -5.86  -4.01  -269.809444    2             
iter:   5  07:35:03  -6.51  -4.16  -269.809418    2             
iter:   6  07:36:08  -6.73  -4.38  -269.809415    2             
iter:   7  07:37:13  -6.73  -4.50  -269.809384    2             
iter:   8  07:38:19  -7.72  -4.67  -269.809388    2             

Converged after 8 iterations.

Dipole moment: (46.722002, -7.095781, 0.848798) |e|*Ang

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

Kinetic:       -619.230062
Potential:     +463.787234
External:        +0.000000
XC:            -125.059877
Entropy (-ST):   -0.521885
Local:          +10.954260
--------------------------
Free energy:   -270.070330
Extrapolated:  -269.809388

Fermi level: -1.62764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91037    0.23603
  0   296     -1.89057    0.23318
  0   297     -1.73236    0.18506
  0   298     -1.35040    0.01471

  1   295     -1.94991    0.24042
  1   296     -1.92747    0.23813
  1   297     -1.85225    0.22608
  1   298     -1.71939    0.17863


No gap

Forces in eV/Ang:
  0 Cu    0.00170   -0.00154    0.03384
  1 Cu    0.00173    0.00096    0.04291
  2 Cu    0.00164    0.00034    0.04267
  3 Cu    0.00163    0.00107    0.04511
  4 Cu    0.00653   -0.01151   -0.03060
  5 Cu    0.00774   -0.00750   -0.02376
  6 Cu   -0.01445   -0.02000   -0.03059
  7 Cu   -0.00583   -0.01407   -0.01357
  8 Cu    0.01557   -0.00789   -0.01786
  9 Cu    0.00816    0.00133    0.00019
 10 Cu   -0.00300   -0.00516    0.00142
 11 Cu   -0.00485   -0.00114   -0.00048
 12 Cu   -0.00359    0.00472    0.00213
 13 Cu    0.00035    0.00494    0.01475
 14 Cu   -0.00157    0.00196    0.02372
 15 Cu   -0.00477   -0.00116    0.02215
 16 Cu   -0.00147   -0.00001    0.04726
 17 Cu   -0.00115    0.00246    0.03461
 18 Cu    0.00129    0.00182    0.03550
 19 Cu   -0.00102    0.00144    0.04384
 20 Cu   -0.01034   -0.02290   -0.02257
 21 Cu   -0.00355   -0.01329   -0.01089
 22 Cu   -0.01319   -0.00058   -0.03770
 23 Cu    0.00191    0.00216    0.00827
 24 Cu    0.00209   -0.00040    0.00428
 25 Cu   -0.00057    0.00732   -0.00121
 26 Cu    0.00341   -0.00319    0.00283
 27 Cu    0.00524    0.00730    0.01323
 28 Cu   -0.00110   -0.00014    0.02593
 29 Cu   -0.00021    0.01002    0.01322
 30 Cu   -0.00137   -0.00062    0.04707
 31 Cu   -0.00128    0.00006    0.03466
 32 Cu   -0.00923   -0.00641   -0.03564
 33 Cu   -0.00353   -0.01080   -0.05283
 34 Cu   -0.01328   -0.00999    0.00009
 35 Cu   -0.00076    0.00970    0.01148
 36 Cu   -0.00206    0.00396    0.01986
 37 Cu    0.01677   -0.02370   -0.12786
 38 Cu    0.00211    0.00127    0.04207
 39 Cu    0.00367    0.00090    0.04519
 40 Cu   -0.00860   -0.00779   -0.04823
 41 Cu    0.00632   -0.01077   -0.03358
 42 Cu    0.00651   -0.00986   -0.02976
 43 Cu    0.00421    0.00211   -0.00036
 44 Cu   -0.00101    0.00299    0.00685
 45 Cu   -0.00076    0.00259    0.02343
 46 Cu    0.00101    0.00293    0.01210
 47 Cu    0.00248   -0.00357    0.02967
 48 H     0.02455   -0.05272   -0.06507
 49 H    -0.01594    0.03806    0.47948
 50 H    -0.23988   -0.06312   -0.00421
 51 H     0.00790   -0.04538   -0.00115
 52 H     0.02054   -0.04282    0.01010
 53 H     0.02298    0.01843   -0.03078
 54 H     0.02434    0.03104   -0.00744
 55 H     0.08364   -0.01467   -0.13065
 56 H     0.07342    0.03325   -0.12077
 57 H    -0.00891    0.00594   -0.00505
 58 H    -0.01194    0.00858   -0.00584
 59 H     0.01941    0.00109   -0.02762
 60 H     0.02052    0.03184    0.00460
 61 H     0.01589    0.04105    0.00494
 62 H    -0.01790    0.01386   -0.00557
 63 H     0.03568   -0.02890   -0.02392
 64 H     0.01537    0.00534   -0.00615
 65 H     0.00512   -0.00653    0.00105
 66 O    -0.06420   -0.06013   -0.10678
 67 O     0.02095   -0.08338   -0.00413
 68 O    -0.00857    0.03139   -0.01311
 69 O     0.10731    0.01394   -0.18603
 70 O    -0.02109    0.00588   -0.00196
 71 O    -0.00222    0.04905    0.00528
 72 O     0.01520    0.00378   -0.00421
 73 O     0.01567   -0.00394   -0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157501    1.466876   14.193332    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443365    3.685702   14.190090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732456    1.467537   14.198760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018199    3.686805   14.200262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295271    4.408813   16.326104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014394    2.187804   16.319482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725016    4.415923   16.287769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439220    2.185836   16.305580    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729957    5.918929   14.198056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017001    8.138772   14.199596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297235    5.908929   14.202427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580303    8.143448   14.191067    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582087    6.640662   16.290745    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294229    8.861966   16.318975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013072    6.639321   16.320558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300175    1.461044   14.199872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581173    3.689775   14.189770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153778    4.414705   16.281121    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579090    2.192173   16.301813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159396    5.916851   14.190608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443848    8.138484   14.190634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724179    8.866014   16.289355    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436555    6.637669   16.310260    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151826    8.868761   16.281755    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330584    1.732426   19.541205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.337182    2.580087   18.295888    ( 0.0000,  0.0000,  0.0000)
  50 H      6.385414    2.419115   19.893842    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031206    4.614133   19.661789    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184296    4.518034   18.567001    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781486    4.015624   19.653783    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373779    4.906428   18.515662    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797567    1.486600   20.178674    ( 0.0000,  0.0000,  0.0000)
  56 H      4.724376    3.111517   20.206458    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355099    6.194778   19.667690    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358760    7.079752   18.547970    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108476    6.829394   20.093387    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034087    9.010405   19.664169    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182916    8.921994   18.561359    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785484    8.470175   19.690875    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384143    9.337198   18.523193    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668771    5.899837   20.065689    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605574    7.615037   20.077946    ( 0.0000,  0.0000,  0.0000)
  66 O      7.457628    2.567106   19.364176    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044919    4.539112   19.577567    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327068    0.411688   19.543875    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301147    2.316025   20.483624    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483239    7.030793   19.561518    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045135    8.925824   19.574191    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332618    4.850038   19.536465    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109541    6.766040   20.457006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:22  -4.34   +inf  -269.809835    3             
iter:   2  07:43:28  -5.23  -3.63  -269.809557    2             
iter:   3  07:44:33  -6.21  -3.66  -269.808767    2             
iter:   4  07:45:39  -5.45  -3.98  -269.808732    2             
iter:   5  07:46:44  -6.58  -4.11  -269.808645    2             
iter:   6  07:47:49  -6.33  -4.30  -269.808589    2             
iter:   7  07:48:55  -6.55  -4.41  -269.808584    2             
iter:   8  07:50:00  -7.65  -4.62  -269.808584    2             

Converged after 8 iterations.

Dipole moment: (46.613850, -7.280729, 0.849157) |e|*Ang

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

Kinetic:       -619.315730
Potential:     +463.868770
External:        +0.000000
XC:            -125.058233
Entropy (-ST):   -0.521897
Local:          +10.957558
--------------------------
Free energy:   -270.069532
Extrapolated:  -269.808584

Fermi level: -1.62768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91038    0.23603
  0   296     -1.89056    0.23317
  0   297     -1.73224    0.18498
  0   298     -1.35045    0.01471

  1   295     -1.95009    0.24043
  1   296     -1.92736    0.23811
  1   297     -1.85216    0.22605
  1   298     -1.71966    0.17875


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00078    0.03438
  1 Cu    0.00240    0.00165    0.04180
  2 Cu    0.00163    0.00159    0.04310
  3 Cu    0.00076    0.00161    0.04485
  4 Cu    0.00607   -0.01210   -0.03528
  5 Cu    0.00605   -0.00800   -0.02384
  6 Cu   -0.01068   -0.01949   -0.03292
  7 Cu   -0.00510   -0.01465   -0.01588
  8 Cu    0.02050   -0.00925   -0.02357
  9 Cu    0.00670    0.00237    0.00309
 10 Cu   -0.00630   -0.00529    0.00357
 11 Cu   -0.00658    0.00138    0.00032
 12 Cu   -0.00414    0.00329    0.00560
 13 Cu   -0.00407    0.00542    0.02276
 14 Cu   -0.00398    0.00424    0.02403
 15 Cu   -0.00327   -0.00009    0.02850
 16 Cu   -0.00068   -0.00098    0.04687
 17 Cu   -0.00129    0.00100    0.03448
 18 Cu    0.00154    0.00133    0.03459
 19 Cu   -0.00082    0.00047    0.04391
 20 Cu   -0.01133   -0.02430   -0.02500
 21 Cu   -0.00345   -0.01203   -0.01235
 22 Cu   -0.01279   -0.00307   -0.03838
 23 Cu    0.00243    0.00452    0.00585
 24 Cu   -0.00329   -0.00246    0.00199
 25 Cu   -0.00215    0.00724   -0.00261
 26 Cu    0.00465   -0.00205    0.00159
 27 Cu    0.00435    0.00382    0.01262
 28 Cu   -0.00566   -0.00027    0.03317
 29 Cu   -0.00266    0.00864    0.01320
 30 Cu   -0.00118    0.00041    0.04659
 31 Cu   -0.00112    0.00117    0.03493
 32 Cu   -0.00729   -0.00416   -0.03794
 33 Cu   -0.00606   -0.01135   -0.05427
 34 Cu   -0.01633   -0.01179   -0.00694
 35 Cu    0.00121    0.01206    0.00240
 36 Cu    0.00042    0.00203    0.02508
 37 Cu    0.02158   -0.02260   -0.13083
 38 Cu    0.00108    0.00017    0.04217
 39 Cu    0.00358    0.00031    0.04584
 40 Cu   -0.00587   -0.00823   -0.04909
 41 Cu    0.00566   -0.01130   -0.03196
 42 Cu    0.00629   -0.00874   -0.03075
 43 Cu    0.00681    0.00166   -0.00321
 44 Cu    0.00143    0.00163    0.00354
 45 Cu   -0.00289    0.00581    0.02372
 46 Cu    0.00399    0.00286    0.01113
 47 Cu    0.00672   -0.00278    0.03190
 48 H     0.02873   -0.05919   -0.06534
 49 H    -0.00755    0.03275    0.46999
 50 H    -0.24625   -0.05238   -0.00689
 51 H     0.02196   -0.04826   -0.00602
 52 H     0.01973   -0.04249   -0.01075
 53 H     0.02196    0.02429   -0.03204
 54 H     0.02605    0.02915   -0.02332
 55 H     0.08267   -0.01810   -0.12727
 56 H     0.07158    0.03678   -0.12060
 57 H    -0.01137    0.01004   -0.00484
 58 H    -0.01161    0.00965   -0.01391
 59 H     0.02041    0.00329   -0.02778
 60 H    -0.00003    0.03515    0.00472
 61 H     0.01233    0.03875    0.00242
 62 H    -0.01184    0.02822   -0.00805
 63 H     0.03555   -0.02522   -0.04440
 64 H     0.01364    0.00297   -0.00691
 65 H     0.00596   -0.00948    0.00100
 66 O    -0.05130   -0.06890   -0.09176
 67 O    -0.00348   -0.07988    0.02289
 68 O    -0.02741    0.01754    0.00830
 69 O     0.11271    0.00382   -0.18469
 70 O    -0.00991    0.00057    0.01264
 71 O     0.02419    0.04525    0.00054
 72 O     0.01250   -0.00574    0.01587
 73 O     0.01461    0.00001   -0.00843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157614    1.466852   14.193718    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444055    3.685321   14.189339    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732877    1.466563   14.198318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018417    3.686465   14.199721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295332    4.408976   16.326403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014484    2.187314   16.319516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725302    4.415184   16.288348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440017    2.185170   16.305193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730104    5.918877   14.198685    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017495    8.138487   14.199561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297438    5.908699   14.202387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581020    8.142915   14.190405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583043    6.640931   16.291139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294899    8.861315   16.318712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013377    6.639380   16.321224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300845    1.460810   14.200449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581496    3.689609   14.191020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154799    4.414668   16.280975    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579435    2.191719   16.302764    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159881    5.916623   14.190543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444201    8.138508   14.190995    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724745    8.865199   16.290328    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437198    6.637379   16.311307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152646    8.868204   16.282168    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329090    1.734435   19.535261    ( 0.0000,  0.0000,  0.0000)
  49 H      7.327409    2.585814   18.294481    ( 0.0000,  0.0000,  0.0000)
  50 H      6.386341    2.418709   19.896404    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032826    4.614015   19.662099    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188130    4.515010   18.569255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783307    4.015818   19.650257    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376457    4.911328   18.515917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.798367    1.488593   20.182755    ( 0.0000,  0.0000,  0.0000)
  56 H      4.726650    3.112696   20.210587    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353937    6.195151   19.667440    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356718    7.080074   18.547871    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108202    6.829800   20.093641    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034993    9.011624   19.665568    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186659    8.928077   18.564621    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785855    8.471369   19.691586    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387748    9.333786   18.522461    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668755    5.900635   20.065861    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605569    7.616245   20.078953    ( 0.0000,  0.0000,  0.0000)
  66 O      7.454490    2.568780   19.362167    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045969    4.538416   19.579448    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327569    0.412016   19.543958    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301648    2.316768   20.489567    ( 0.0000,  0.0000,  0.0000)
  70 O      7.482231    7.030986   19.561674    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046538    8.927594   19.576242    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333713    4.850491   19.537014    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109453    6.766821   20.457328    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:40  -4.25   +inf  -269.808587    2             
iter:   2  07:55:45  -5.33  -3.68  -269.808087    2             
iter:   3  07:56:50  -6.18  -3.69  -269.807727    2             
iter:   4  07:57:56  -5.34  -3.94  -269.807769    3             
iter:   5  07:59:01  -6.43  -4.04  -269.807622    2             
iter:   6  08:00:07  -6.14  -4.22  -269.807581    2             
iter:   7  08:01:12  -6.25  -4.38  -269.807548    2             
iter:   8  08:02:18  -7.51  -4.52  -269.807538    2             

Converged after 8 iterations.

Dipole moment: (46.468151, -7.517676, 0.846454) |e|*Ang

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

Kinetic:       -619.133195
Potential:     +463.696763
External:        +0.000000
XC:            -125.064266
Entropy (-ST):   -0.521934
Local:          +10.954127
--------------------------
Free energy:   -270.068505
Extrapolated:  -269.807538

Fermi level: -1.62959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91216    0.23601
  0   296     -1.89259    0.23319
  0   297     -1.73437    0.18509
  0   298     -1.35218    0.01468

  1   295     -1.95203    0.24044
  1   296     -1.92924    0.23810
  1   297     -1.85440    0.22612
  1   298     -1.72169    0.17881


No gap

Forces in eV/Ang:
  0 Cu    0.00091   -0.00078    0.03249
  1 Cu    0.00016    0.00186    0.04135
  2 Cu    0.00226    0.00008    0.04060
  3 Cu    0.00240    0.00230    0.04330
  4 Cu    0.00667   -0.01207   -0.03489
  5 Cu    0.00670   -0.00678   -0.02308
  6 Cu   -0.01217   -0.02022   -0.02812
  7 Cu   -0.00395   -0.01302   -0.01390
  8 Cu    0.01915   -0.00949   -0.02100
  9 Cu    0.00728    0.00244    0.00855
 10 Cu   -0.00278    0.00118    0.00770
 11 Cu   -0.00746   -0.00076    0.00624
 12 Cu   -0.00219    0.00025    0.00355
 13 Cu    0.00387    0.00658    0.01617
 14 Cu    0.00014    0.00631    0.01736
 15 Cu   -0.00519    0.00058    0.02166
 16 Cu   -0.00180   -0.00014    0.04532
 17 Cu   -0.00003    0.00176    0.03247
 18 Cu    0.00027    0.00107    0.03408
 19 Cu   -0.00168    0.00060    0.04179
 20 Cu   -0.01025   -0.02401   -0.02494
 21 Cu   -0.00600   -0.01366   -0.01128
 22 Cu   -0.01141   -0.00336   -0.03565
 23 Cu    0.00273    0.00074    0.00675
 24 Cu   -0.00054   -0.00033    0.00676
 25 Cu    0.00008    0.00736    0.00383
 26 Cu    0.00191    0.00015    0.01047
 27 Cu    0.00151    0.00122    0.00892
 28 Cu   -0.00378    0.00186    0.02905
 29 Cu    0.00201    0.00533    0.00913
 30 Cu   -0.00123   -0.00057    0.04511
 31 Cu   -0.00054    0.00072    0.03314
 32 Cu   -0.00820   -0.00452   -0.03554
 33 Cu   -0.00422   -0.01037   -0.05124
 34 Cu   -0.01915   -0.01148   -0.00512
 35 Cu    0.00002    0.01135    0.00080
 36 Cu   -0.00474    0.00321    0.02343
 37 Cu    0.01677   -0.02137   -0.13915
 38 Cu    0.00347    0.00136    0.04048
 39 Cu    0.00317   -0.00015    0.04366
 40 Cu   -0.00542   -0.00944   -0.04946
 41 Cu    0.00536   -0.01224   -0.03176
 42 Cu    0.00807   -0.01018   -0.03032
 43 Cu    0.00527    0.00153    0.00158
 44 Cu   -0.00028   -0.00076    0.00563
 45 Cu   -0.00073    0.00770    0.01586
 46 Cu    0.00088    0.00109    0.00694
 47 Cu    0.00126   -0.00262    0.02929
 48 H     0.02625   -0.05966   -0.07053
 49 H     0.00351    0.02248    0.46799
 50 H    -0.25111   -0.04356   -0.00361
 51 H     0.00127   -0.04946   -0.00694
 52 H     0.01316   -0.04012   -0.00545
 53 H     0.00722    0.00971   -0.02895
 54 H     0.02473    0.02378   -0.00265
 55 H     0.07001   -0.03212   -0.12500
 56 H     0.06363    0.03841   -0.11680
 57 H    -0.00879    0.00620   -0.00302
 58 H    -0.00738    0.00910   -0.00174
 59 H     0.02673    0.00548   -0.02935
 60 H     0.01326    0.03530    0.00012
 61 H     0.00899    0.03356   -0.01982
 62 H    -0.02099    0.01550   -0.00521
 63 H     0.03067   -0.02098   -0.01691
 64 H     0.01459    0.00534   -0.00400
 65 H     0.00856   -0.01143   -0.00095
 66 O    -0.04493   -0.07722   -0.07936
 67 O     0.02815   -0.07618    0.00590
 68 O    -0.01535    0.03630   -0.03707
 69 O     0.14062    0.01203   -0.18743
 70 O    -0.01134    0.00408   -0.00566
 71 O    -0.00018    0.04206    0.02603
 72 O     0.02311    0.01738   -0.01674
 73 O     0.00352   -0.00775   -0.00880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158092    1.466705   14.193725    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444971    3.684942   14.188774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733297    1.465662   14.198185    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018472    3.685984   14.199446    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295370    4.409058   16.326982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014594    2.187020   16.320145    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725487    4.414824   16.288929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440810    2.184517   16.305326    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730410    5.918941   14.199410    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018067    8.138246   14.199646    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297720    5.908515   14.202570    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581830    8.142531   14.190007    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584134    6.641324   16.291265    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295411    8.860503   16.319127    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013802    6.639628   16.321861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300988    1.460212   14.201153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581836    3.689649   14.192416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155803    4.414776   16.281304    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579955    2.190952   16.301931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160591    5.916308   14.190466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444488    8.138559   14.191331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725201    8.864590   16.291227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437953    6.637196   16.312198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153519    8.867370   16.283151    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327213    1.735701   19.528815    ( 0.0000,  0.0000,  0.0000)
  49 H      7.317410    2.591719   18.291648    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387042    2.418813   19.897667    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033868    4.613112   19.662019    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192472    4.511051   18.571962    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783801    4.015449   19.645343    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379994    4.916949   18.516756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.798511    1.490353   20.186067    ( 0.0000,  0.0000,  0.0000)
  56 H      4.728863    3.114049   20.214089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352591    6.195236   19.667208    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354530    7.080546   18.548235    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108431    6.830518   20.093652    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035815    9.013580   19.666847    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190792    8.935565   18.567596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785793    8.472929   19.692306    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392376    9.329459   18.521466    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668944    5.901614   20.066140    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605685    7.617344   20.080229    ( 0.0000,  0.0000,  0.0000)
  66 O      7.450706    2.569367   19.359378    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047668    4.537372   19.581467    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328427    0.413090   19.542222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302088    2.317595   20.496679    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481311    7.031131   19.561536    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047237    8.929685   19.579316    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335089    4.851128   19.536815    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109253    6.767442   20.457615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:28  -4.10   +inf  -269.808590    3             
iter:   2  08:08:33  -5.21  -3.59  -269.807471    3             
iter:   3  08:09:38  -5.95  -3.62  -269.806721    2             
iter:   4  08:10:44  -4.98  -3.81  -269.806544    3             
iter:   5  08:11:49  -6.08  -3.93  -269.806297    2             
iter:   6  08:12:54  -5.86  -4.14  -269.806215    3             
iter:   7  08:14:00  -5.93  -4.29  -269.806206    2             
iter:   8  08:15:05  -6.50  -4.40  -269.806198    3             
iter:   9  08:16:11  -6.68  -4.57  -269.806157    2             
iter:  10  08:17:16  -7.26  -4.75  -269.806147    2             
iter:  11  08:18:22  -7.87  -4.83  -269.806141    2             

Converged after 11 iterations.

Dipole moment: (46.294075, -7.785963, 0.841011) |e|*Ang

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

Kinetic:       -619.435029
Potential:     +463.945588
External:        +0.000000
XC:            -125.003066
Entropy (-ST):   -0.521908
Local:          +10.947320
--------------------------
Free energy:   -270.067095
Extrapolated:  -269.806141

Fermi level: -1.63319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91550    0.23598
  0   296     -1.89635    0.23322
  0   297     -1.73805    0.18513
  0   298     -1.35575    0.01468

  1   295     -1.95565    0.24044
  1   296     -1.93268    0.23809
  1   297     -1.85817    0.22616
  1   298     -1.72552    0.17893


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00066    0.03553
  1 Cu    0.00132    0.00129    0.04321
  2 Cu    0.00187    0.00089    0.04359
  3 Cu    0.00150    0.00147    0.04568
  4 Cu    0.00728   -0.01371   -0.03674
  5 Cu    0.00630   -0.00815   -0.02314
  6 Cu   -0.00926   -0.02049   -0.02634
  7 Cu   -0.00296   -0.01446   -0.01441
  8 Cu    0.01911   -0.01066   -0.01962
  9 Cu    0.00374    0.00218    0.01358
 10 Cu   -0.00375    0.00160    0.00964
 11 Cu   -0.00572    0.00077    0.00839
 12 Cu   -0.00000   -0.00180    0.00623
 13 Cu    0.00447    0.00537    0.01812
 14 Cu    0.00032    0.00714    0.01673
 15 Cu   -0.00622    0.00038    0.01929
 16 Cu   -0.00107   -0.00054    0.04771
 17 Cu   -0.00068    0.00180    0.03563
 18 Cu    0.00101    0.00113    0.03619
 19 Cu   -0.00108    0.00090    0.04462
 20 Cu   -0.01039   -0.02447   -0.02486
 21 Cu   -0.00495   -0.01227   -0.01018
 22 Cu   -0.01205   -0.00414   -0.03413
 23 Cu    0.00376    0.00106    0.00480
 24 Cu   -0.00328   -0.00130    0.00627
 25 Cu    0.00018    0.00754    0.00278
 26 Cu    0.00100    0.00169    0.01146
 27 Cu    0.00055   -0.00228    0.01042
 28 Cu   -0.00324    0.00339    0.02977
 29 Cu    0.00254    0.00242    0.00856
 30 Cu   -0.00108   -0.00003    0.04766
 31 Cu   -0.00082    0.00064    0.03558
 32 Cu   -0.00797   -0.00425   -0.03564
 33 Cu   -0.00664   -0.01074   -0.05046
 34 Cu   -0.01739   -0.01095   -0.01049
 35 Cu    0.00081    0.01024   -0.00763
 36 Cu   -0.00481    0.00131    0.02204
 37 Cu    0.01730   -0.01785   -0.13436
 38 Cu    0.00199    0.00077    0.04287
 39 Cu    0.00318    0.00057    0.04656
 40 Cu   -0.00449   -0.00905   -0.04923
 41 Cu    0.00593   -0.01167   -0.02990
 42 Cu    0.00861   -0.00900   -0.02995
 43 Cu    0.00452    0.00234    0.00198
 44 Cu    0.00217   -0.00197    0.00543
 45 Cu   -0.00183    0.00959    0.01699
 46 Cu    0.00017    0.00159    0.00730
 47 Cu    0.00269   -0.00095    0.02278
 48 H     0.02567   -0.06411   -0.07590
 49 H     0.02117    0.00525    0.47960
 50 H    -0.25745   -0.04201    0.00903
 51 H     0.01816   -0.05320   -0.00859
 52 H     0.00561   -0.03486   -0.00968
 53 H     0.02182    0.03618   -0.02907
 54 H     0.02322    0.01699   -0.02122
 55 H     0.07400   -0.02014   -0.10916
 56 H     0.06131    0.02726   -0.10483
 57 H    -0.00531    0.00458   -0.00218
 58 H    -0.00374    0.00859   -0.01179
 59 H     0.02009    0.00487   -0.02545
 60 H     0.00579    0.03577   -0.00208
 61 H    -0.00412    0.02218    0.00100
 62 H    -0.00843    0.03166   -0.01030
 63 H     0.02348   -0.01252   -0.03478
 64 H     0.01090   -0.00123   -0.00525
 65 H     0.00801   -0.01299   -0.00388
 66 O    -0.03712   -0.05847   -0.08760
 67 O     0.00454   -0.07154    0.00155
 68 O    -0.03405    0.01119   -0.00475
 69 O     0.13563    0.00141   -0.22912
 70 O    -0.01141    0.00883    0.00910
 71 O     0.02003    0.04050   -0.01426
 72 O    -0.00109   -0.01531    0.00894
 73 O     0.02111   -0.00091   -0.00778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158988    1.466353   14.193332    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445934    3.684560   14.188687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733648    1.464883   14.198520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018404    3.685446   14.199546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295536    4.408859   16.328063    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014808    2.186943   16.321604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725525    4.414987   16.289464    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441510    2.183900   16.305964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730951    5.919178   14.200140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018562    8.138030   14.199833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298088    5.908422   14.202934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582686    8.142435   14.189955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585295    6.641699   16.291144    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295748    8.859644   16.320385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014380    6.639969   16.322424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300578    1.459211   14.201621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582231    3.689905   14.193428    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156714    4.414947   16.282136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580607    2.190105   16.299188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161509    5.915952   14.190384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444829    8.138583   14.191613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725441    8.864381   16.292080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438768    6.637186   16.312921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154503    8.866340   16.284445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324961    1.735834   19.521988    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307749    2.596904   18.287299    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387592    2.419691   19.898030    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035112    4.611099   19.661413    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196906    4.506318   18.574947    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783486    4.015868   19.638790    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384382    4.923032   18.517244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.798206    1.492485   20.189176    ( 0.0000,  0.0000,  0.0000)
  56 H      4.731163    3.114996   20.217371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351204    6.194830   19.667021    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352378    7.081145   18.548600    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108877    6.831512   20.093591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036078    9.016319   19.667841    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194607    8.944089   18.571341    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785920    8.475680   19.692752    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397823    9.324449   18.519213    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669183    5.902437   20.066494    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605915    7.618254   20.081689    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446454    2.569492   19.354774    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048892    4.536114   19.583383    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328787    0.413628   19.540096    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301809    2.317975   20.503463    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480457    7.031442   19.561839    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048147    8.932054   19.581448    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335444    4.850304   19.537070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109890    6.768242   20.457906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:19  -4.00   +inf  -269.804979    3             
iter:   2  08:22:25  -5.28  -3.65  -269.804628    3             
iter:   3  08:23:30  -5.50  -3.74  -269.804683    3             
iter:   4  08:24:35  -5.70  -3.80  -269.804628    2             
iter:   5  08:25:41  -5.95  -3.80  -269.804214    3             
iter:   6  08:26:46  -6.20  -4.14  -269.804244    2             
iter:   7  08:27:51  -6.35  -4.34  -269.804293    2             
iter:   8  08:28:56  -7.10  -4.45  -269.804268    2             
iter:   9  08:30:02  -6.72  -4.48  -269.804225    2             
iter:  10  08:31:07  -7.68  -4.81  -269.804222    2             

Converged after 10 iterations.

Dipole moment: (46.103277, -8.121759, 0.836113) |e|*Ang

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

Kinetic:       -619.412212
Potential:     +463.912330
External:        +0.000000
XC:            -124.993768
Entropy (-ST):   -0.521886
Local:          +10.950371
--------------------------
Free energy:   -270.065166
Extrapolated:  -269.804222

Fermi level: -1.63659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91860    0.23594
  0   296     -1.89996    0.23325
  0   297     -1.74168    0.18523
  0   298     -1.35910    0.01467

  1   295     -1.95909    0.24044
  1   296     -1.93589    0.23806
  1   297     -1.86169    0.22618
  1   298     -1.72916    0.17905


No gap

Forces in eV/Ang:
  0 Cu    0.00127   -0.00072    0.03643
  1 Cu    0.00166    0.00127    0.04393
  2 Cu    0.00161    0.00082    0.04426
  3 Cu    0.00138    0.00140    0.04639
  4 Cu    0.00797   -0.01439   -0.03633
  5 Cu    0.00683   -0.00856   -0.02330
  6 Cu   -0.00788   -0.02038   -0.02259
  7 Cu   -0.00241   -0.01473   -0.01410
  8 Cu    0.01532   -0.00922   -0.01785
  9 Cu   -0.00034    0.00281    0.01604
 10 Cu   -0.00267    0.00502    0.00909
 11 Cu   -0.00202    0.00254    0.00996
 12 Cu    0.00078   -0.00383    0.00397
 13 Cu    0.00641    0.00510    0.01721
 14 Cu    0.00355    0.00389    0.01714
 15 Cu   -0.00625    0.00244    0.01772
 16 Cu   -0.00089   -0.00058    0.04873
 17 Cu   -0.00076    0.00174    0.03668
 18 Cu    0.00127    0.00121    0.03709
 19 Cu   -0.00090    0.00087    0.04547
 20 Cu   -0.00999   -0.02491   -0.02353
 21 Cu   -0.00441   -0.01227   -0.00781
 22 Cu   -0.01230   -0.00487   -0.03187
 23 Cu    0.00418   -0.00161    0.00122
 24 Cu   -0.00369   -0.00193    0.00641
 25 Cu    0.00100    0.00571    0.00187
 26 Cu   -0.00171    0.00189    0.01226
 27 Cu   -0.00305   -0.00713    0.01120
 28 Cu   -0.00339    0.00811    0.02632
 29 Cu    0.00404   -0.00126    0.00779
 30 Cu   -0.00096    0.00011    0.04839
 31 Cu   -0.00110    0.00078    0.03654
 32 Cu   -0.00847   -0.00377   -0.03484
 33 Cu   -0.00765   -0.00982   -0.04855
 34 Cu   -0.01385   -0.00634   -0.01394
 35 Cu   -0.00015    0.00833   -0.01384
 36 Cu   -0.00685   -0.00152    0.01887
 37 Cu    0.01472   -0.01407   -0.12700
 38 Cu    0.00155    0.00084    0.04379
 39 Cu    0.00305    0.00059    0.04737
 40 Cu   -0.00413   -0.00946   -0.04855
 41 Cu    0.00648   -0.01224   -0.02866
 42 Cu    0.00973   -0.00910   -0.02859
 43 Cu    0.00169    0.00235    0.00230
 44 Cu    0.00312   -0.00414    0.00391
 45 Cu    0.00071    0.01163    0.01661
 46 Cu   -0.00044   -0.00001    0.00691
 47 Cu    0.00072    0.00457    0.01651
 48 H     0.01190   -0.04882   -0.09221
 49 H     0.03047   -0.01140    0.48569
 50 H    -0.25987   -0.04845    0.01676
 51 H     0.01303   -0.05428   -0.00536
 52 H     0.00228   -0.03078   -0.02177
 53 H    -0.00407   -0.00436   -0.02226
 54 H     0.01926    0.00958   -0.00714
 55 H     0.06809   -0.02921   -0.09898
 56 H     0.05161    0.02509   -0.09008
 57 H    -0.01036    0.01434   -0.00203
 58 H     0.00051    0.00783   -0.00748
 59 H     0.02796    0.00444   -0.02750
 60 H     0.02777    0.03267   -0.00557
 61 H    -0.00642    0.01402   -0.02811
 62 H    -0.02720   -0.00372   -0.00799
 63 H     0.01404   -0.00732   -0.02519
 64 H     0.01557    0.00531   -0.00086
 65 H     0.01157   -0.01547   -0.00647
 66 O    -0.02385   -0.06421   -0.06457
 67 O     0.01326   -0.06840    0.00323
 68 O    -0.00735    0.05565   -0.01562
 69 O     0.16238    0.01576   -0.22681
 70 O    -0.00378   -0.00496    0.00346
 71 O    -0.00787    0.04155    0.01822
 72 O     0.03133    0.04254   -0.01755
 73 O    -0.00025   -0.01046   -0.00869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159036    1.466326   14.193259    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445897    3.684568   14.188808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733643    1.464949   14.198611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018412    3.685459   14.199630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295582    4.408759   16.328157    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014859    2.186991   16.321771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725523    4.415067   16.289449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441492    2.183932   16.306045    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731002    5.919188   14.200104    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018537    8.138032   14.199854    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298110    5.908424   14.202962    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582664    8.142500   14.190031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585265    6.641648   16.291096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295707    8.859688   16.320517    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014424    6.639950   16.322393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300494    1.459174   14.201514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582232    3.689937   14.193258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156666    4.414933   16.282206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580593    2.190144   16.298850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161519    5.915948   14.190387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444850    8.138555   14.191584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725420    8.864491   16.292059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438768    6.637207   16.312876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154503    8.866359   16.284435    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324801    1.735783   19.521814    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307795    2.596645   18.287081    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387582    2.419809   19.897935    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035121    4.610857   19.661352    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196870    4.506216   18.574859    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783073    4.015636   19.638533    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384493    4.923044   18.517298    ( 0.0000,  0.0000,  0.0000)
  55 H      4.798111    1.492480   20.189231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.731111    3.114924   20.217466    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351140    6.194827   19.667028    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352427    7.081158   18.548641    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109000    6.831553   20.093553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036185    9.016429   19.667750    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194504    8.944207   18.571198    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785779    8.475536   19.692721    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397882    9.324367   18.519059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669245    5.902473   20.066559    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605977    7.618195   20.081702    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446543    2.569254   19.354579    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048890    4.536076   19.583366    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328950    0.413959   19.539931    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301886    2.318016   20.503466    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480548    7.031329   19.561871    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047913    8.932125   19.581574    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335558    4.850610   19.536886    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109834    6.768178   20.457898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:44  -5.70   +inf  -269.804540    2             
iter:   2  08:36:50  -6.06  -4.02  -269.804484    2             
iter:   3  08:37:55  -6.81  -4.10  -269.804285    2             
iter:   4  08:39:01  -6.66  -4.66  -269.804284    2             
iter:   5  08:40:06  -7.25  -4.77  -269.804288    2             
iter:   6  08:41:11  -7.64  -4.92  -269.804290    2             

Converged after 6 iterations.

Dipole moment: (46.105581, -8.129776, 0.836026) |e|*Ang

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

Kinetic:       -619.442650
Potential:     +463.942163
External:        +0.000000
XC:            -124.986220
Entropy (-ST):   -0.521885
Local:          +10.943360
--------------------------
Free energy:   -270.065232
Extrapolated:  -269.804290

Fermi level: -1.63696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91901    0.23594
  0   296     -1.90032    0.23325
  0   297     -1.74204    0.18523
  0   298     -1.35948    0.01468

  1   295     -1.95949    0.24044
  1   296     -1.93624    0.23806
  1   297     -1.86190    0.22615
  1   298     -1.72954    0.17906


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00085    0.03530
  1 Cu    0.00146    0.00103    0.04296
  2 Cu    0.00184    0.00079    0.04327
  3 Cu    0.00145    0.00113    0.04530
  4 Cu    0.00790   -0.01454   -0.03623
  5 Cu    0.00711   -0.00885   -0.02363
  6 Cu   -0.00864   -0.02046   -0.02347
  7 Cu   -0.00288   -0.01512   -0.01430
  8 Cu    0.01528   -0.00974   -0.01788
  9 Cu    0.00017    0.00269    0.01420
 10 Cu   -0.00256    0.00422    0.00729
 11 Cu   -0.00212    0.00222    0.00855
 12 Cu    0.00058   -0.00271    0.00499
 13 Cu    0.00598    0.00392    0.01707
 14 Cu    0.00347    0.00409    0.01743
 15 Cu   -0.00646    0.00200    0.01829
 16 Cu   -0.00102   -0.00057    0.04778
 17 Cu   -0.00064    0.00206    0.03577
 18 Cu    0.00115    0.00124    0.03625
 19 Cu   -0.00114    0.00114    0.04459
 20 Cu   -0.00998   -0.02462   -0.02348
 21 Cu   -0.00463   -0.01218   -0.00805
 22 Cu   -0.01217   -0.00405   -0.03243
 23 Cu    0.00391   -0.00145    0.00068
 24 Cu   -0.00326   -0.00194    0.00575
 25 Cu    0.00094    0.00637    0.00080
 26 Cu   -0.00163    0.00152    0.01153
 27 Cu   -0.00309   -0.00555    0.01192
 28 Cu   -0.00311    0.00684    0.02748
 29 Cu    0.00343   -0.00019    0.00888
 30 Cu   -0.00108    0.00009    0.04747
 31 Cu   -0.00097    0.00049    0.03531
 32 Cu   -0.00831   -0.00457   -0.03542
 33 Cu   -0.00676   -0.00994   -0.04942
 34 Cu   -0.01350   -0.00673   -0.01376
 35 Cu   -0.00007    0.00815   -0.01298
 36 Cu   -0.00609   -0.00144    0.01788
 37 Cu    0.01466   -0.01473   -0.12506
 38 Cu    0.00178    0.00085    0.04280
 39 Cu    0.00316    0.00084    0.04646
 40 Cu   -0.00407   -0.00919   -0.04871
 41 Cu    0.00645   -0.01201   -0.02912
 42 Cu    0.00997   -0.00898   -0.02892
 43 Cu    0.00178    0.00309    0.00152
 44 Cu    0.00294   -0.00377    0.00355
 45 Cu    0.00112    0.01010    0.01795
 46 Cu    0.00029    0.00079    0.00812
 47 Cu    0.00119    0.00384    0.01966
 48 H     0.01813   -0.05647   -0.08736
 49 H     0.03455   -0.01436    0.48692
 50 H    -0.25965   -0.04949    0.01666
 51 H     0.01151   -0.05357   -0.00542
 52 H    -0.00033   -0.02866   -0.02073
 53 H     0.01004    0.01768   -0.02292
 54 H     0.01804    0.00809   -0.01435
 55 H     0.06947   -0.02844   -0.09942
 56 H     0.04981    0.02574   -0.09133
 57 H    -0.00556    0.00921   -0.00134
 58 H     0.00159    0.00762   -0.00817
 59 H     0.02568    0.00360   -0.02638
 60 H     0.01552    0.03348   -0.00510
 61 H    -0.01012    0.01039   -0.02100
 62 H    -0.01525    0.01191   -0.01122
 63 H     0.01138   -0.00487   -0.02496
 64 H     0.01398    0.00218   -0.00211
 65 H     0.01119   -0.01622   -0.00646
 66 O    -0.03785   -0.05572   -0.06135
 67 O     0.01703   -0.08219   -0.00058
 68 O    -0.01604    0.02586   -0.00475
 69 O     0.15593    0.01557   -0.21004
 70 O    -0.01570    0.00134    0.00530
 71 O     0.01302    0.06154    0.00620
 72 O     0.02140    0.02600   -0.01696
 73 O     0.00283   -0.00513   -0.00622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159138    1.466260   14.193104    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445823    3.684585   14.189046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733635    1.465080   14.198783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018429    3.685483   14.199795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295678    4.408556   16.328374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014966    2.187077   16.322128    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725519    4.415240   16.289421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441451    2.183995   16.306222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731107    5.919212   14.200019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018489    8.138037   14.199890    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298158    5.908435   14.203010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582620    8.142634   14.190185    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585199    6.641556   16.291001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295625    8.859765   16.320814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014512    6.639919   16.322338    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300320    1.459093   14.201287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582235    3.690003   14.192906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156574    4.414901   16.282344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580565    2.190219   16.298151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161543    5.915948   14.190382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444893    8.138500   14.191517    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725379    8.864706   16.292029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438777    6.637262   16.312796    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154509    8.866393   16.284453    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324553    1.735562   19.521493    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307938    2.596063   18.286659    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387563    2.420048   19.897729    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035122    4.610346   19.661220    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196761    4.506025   18.574680    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782365    4.015412   19.637975    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384717    4.923050   18.517326    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797920    1.492465   20.189342    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730971    3.114776   20.217661    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351063    6.194756   19.667052    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352545    7.081184   18.548724    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109236    6.831631   20.093486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036269    9.016677   19.667561    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194239    8.944415   18.570971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785624    8.475419   19.692615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397971    9.324225   18.518739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669357    5.902510   20.066682    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606105    7.618059   20.081730    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446546    2.568876   19.354214    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048937    4.535823   19.583281    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329190    0.414301   19.539705    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301995    2.318127   20.503659    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480595    7.031169   19.561960    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047668    8.932520   19.581699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335681    4.851061   19.536496    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109752    6.768107   20.457913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:13  -5.68   +inf  -269.804457    3             
iter:   2  08:46:19  -6.49  -4.21  -269.804345    2             
iter:   3  08:47:24  -7.28  -4.21  -269.804314    2             
iter:   4  08:48:29  -6.12  -4.49  -269.804376    3             
iter:   5  08:49:34  -7.03  -4.61  -269.804327    2             
iter:   6  08:50:40  -7.42  -4.86  -269.804330    2             

Converged after 6 iterations.

Dipole moment: (46.109541, -8.173821, 0.835035) |e|*Ang

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

Kinetic:       -619.508755
Potential:     +463.995383
External:        +0.000000
XC:            -124.971040
Entropy (-ST):   -0.521877
Local:          +10.941021
--------------------------
Free energy:   -270.065268
Extrapolated:  -269.804330

Fermi level: -1.63728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91938    0.23595
  0   296     -1.90065    0.23325
  0   297     -1.74238    0.18524
  0   298     -1.35981    0.01468

  1   295     -1.95982    0.24045
  1   296     -1.93658    0.23806
  1   297     -1.86241    0.22619
  1   298     -1.72987    0.17906


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00048    0.03667
  1 Cu    0.00126    0.00130    0.04401
  2 Cu    0.00198    0.00111    0.04461
  3 Cu    0.00144    0.00141    0.04653
  4 Cu    0.00737   -0.01465   -0.03487
  5 Cu    0.00760   -0.00873   -0.02258
  6 Cu   -0.00928   -0.02060   -0.02369
  7 Cu   -0.00387   -0.01515   -0.01350
  8 Cu    0.01602   -0.01036   -0.01652
  9 Cu    0.00113    0.00261    0.01324
 10 Cu   -0.00330    0.00274    0.00733
 11 Cu   -0.00334    0.00196    0.00806
 12 Cu   -0.00047   -0.00042    0.00547
 13 Cu    0.00411    0.00248    0.01729
 14 Cu    0.00301    0.00407    0.01911
 15 Cu   -0.00585    0.00079    0.01901
 16 Cu   -0.00100   -0.00084    0.04847
 17 Cu   -0.00050    0.00182    0.03683
 18 Cu    0.00100    0.00092    0.03740
 19 Cu   -0.00121    0.00087    0.04571
 20 Cu   -0.00994   -0.02435   -0.02223
 21 Cu   -0.00494   -0.01242   -0.00742
 22 Cu   -0.01180   -0.00365   -0.03251
 23 Cu    0.00261   -0.00094    0.00222
 24 Cu   -0.00387   -0.00179    0.00715
 25 Cu    0.00039    0.00726    0.00115
 26 Cu   -0.00081    0.00067    0.01193
 27 Cu   -0.00203   -0.00335    0.01447
 28 Cu   -0.00300    0.00574    0.02811
 29 Cu    0.00171    0.00138    0.01121
 30 Cu   -0.00104    0.00034    0.04861
 31 Cu   -0.00077    0.00073    0.03610
 32 Cu   -0.00789   -0.00486   -0.03491
 33 Cu   -0.00564   -0.01008   -0.04930
 34 Cu   -0.01325   -0.00718   -0.01179
 35 Cu    0.00056    0.00790   -0.01082
 36 Cu   -0.00474   -0.00044    0.01759
 37 Cu    0.01557   -0.01663   -0.12099
 38 Cu    0.00191    0.00055    0.04370
 39 Cu    0.00310    0.00062    0.04774
 40 Cu   -0.00386   -0.00886   -0.04733
 41 Cu    0.00611   -0.01179   -0.02806
 42 Cu    0.01006   -0.00929   -0.02795
 43 Cu    0.00273    0.00425    0.00252
 44 Cu    0.00299   -0.00312    0.00564
 45 Cu    0.00065    0.00795    0.02030
 46 Cu    0.00084    0.00228    0.00970
 47 Cu    0.00205    0.00278    0.02094
 48 H     0.02388   -0.06399   -0.08544
 49 H     0.03394   -0.01466    0.48672
 50 H    -0.26075   -0.05130    0.01748
 51 H     0.01270   -0.05331   -0.00510
 52 H    -0.00007   -0.02903   -0.01839
 53 H     0.02943    0.04716   -0.02663
 54 H     0.01976    0.01095   -0.02775
 55 H     0.07456   -0.02249   -0.09652
 56 H     0.04984    0.02817   -0.09130
 57 H    -0.00128    0.00416   -0.00098
 58 H     0.00164    0.00747   -0.00838
 59 H     0.02108    0.00259   -0.02448
 60 H     0.00320    0.03515   -0.00283
 61 H    -0.01124    0.01100   -0.01069
 62 H    -0.00318    0.02983   -0.01387
 63 H     0.01207   -0.00402   -0.02282
 64 H     0.01135   -0.00124   -0.00429
 65 H     0.00880   -0.01533   -0.00659
 66 O    -0.04250   -0.04541   -0.06329
 67 O     0.01454   -0.08365   -0.00358
 68 O    -0.03133    0.00425   -0.00370
 69 O     0.15344    0.00836   -0.21239
 70 O    -0.02170    0.00978    0.00384
 71 O     0.02797    0.05950   -0.00796
 72 O    -0.00040   -0.00730   -0.00184
 73 O     0.01008   -0.00037   -0.00698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159151    1.466250   14.193090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445817    3.684587   14.189070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733633    1.465091   14.198801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018428    3.685485   14.199812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295687    4.408539   16.328402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014973    2.187082   16.322169    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725518    4.415260   16.289422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441448    2.183999   16.306244    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731116    5.919216   14.200011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018482    8.138037   14.199897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298162    5.908438   14.203017    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582616    8.142647   14.190203    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585194    6.641552   16.290997    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295616    8.859770   16.320849    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014518    6.639919   16.322338    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300301    1.459082   14.201266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582237    3.690009   14.192872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156568    4.414900   16.282358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580564    2.190222   16.298085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161548    5.915951   14.190384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444897    8.138495   14.191514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725374    8.864723   16.292032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438781    6.637272   16.312791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154513    8.866394   16.284460    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324552    1.735506   19.521464    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307954    2.595998   18.286613    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387564    2.420071   19.897708    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035124    4.610289   19.661207    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196746    4.506005   18.574665    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782347    4.015481   19.637903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384746    4.923055   18.517290    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797909    1.492476   20.189365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730948    3.114765   20.217687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351071    6.194730   19.667057    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352559    7.081186   18.548733    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109248    6.831637   20.093485    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036237    9.016711   19.667547    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194203    8.944436   18.570976    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785649    8.475465   19.692594    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397978    9.324216   18.518711    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669362    5.902502   20.066689    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606113    7.618046   20.081732    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446519    2.568878   19.354178    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048941    4.535777   19.583259    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329171    0.414255   19.539692    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302000    2.318129   20.503687    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480573    7.031179   19.561968    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047698    8.932579   19.581667    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335632    4.851013   19.536489    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109764    6.768116   20.457915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:58:00  -5.67   +inf  -269.805432    3             
iter:   2  08:59:05  -5.30  -3.66  -269.805333    2             
iter:   3  09:00:11  -6.16  -3.77  -269.804312    2             
iter:   4  09:01:16  -6.83  -4.57  -269.804330    2             
iter:   5  09:02:21  -8.00  -5.07  -269.804336    2             

Converged after 5 iterations.

Dipole moment: (46.109630, -8.182062, 0.835510) |e|*Ang

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

Kinetic:       -619.634425
Potential:     +464.104182
External:        +0.000000
XC:            -124.959799
Entropy (-ST):   -0.521883
Local:          +10.946647
--------------------------
Free energy:   -270.065278
Extrapolated:  -269.804336

Fermi level: -1.63691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91899    0.23595
  0   296     -1.90031    0.23325
  0   297     -1.74203    0.18525
  0   298     -1.35940    0.01467

  1   295     -1.95940    0.24044
  1   296     -1.93621    0.23806
  1   297     -1.86204    0.22619
  1   298     -1.72946    0.17904


No gap

Forces in eV/Ang:
  0 Cu    0.00105   -0.00061    0.03656
  1 Cu    0.00159    0.00127    0.04406
  2 Cu    0.00193    0.00115    0.04453
  3 Cu    0.00125    0.00138    0.04649
  4 Cu    0.00759   -0.01453   -0.03495
  5 Cu    0.00721   -0.00874   -0.02262
  6 Cu   -0.00847   -0.02046   -0.02323
  7 Cu   -0.00341   -0.01513   -0.01365
  8 Cu    0.01530   -0.00938   -0.01665
  9 Cu    0.00015    0.00276    0.01467
 10 Cu   -0.00313    0.00351    0.00829
 11 Cu   -0.00217    0.00223    0.00956
 12 Cu    0.00025   -0.00173    0.00443
 13 Cu    0.00492    0.00455    0.01616
 14 Cu    0.00290    0.00356    0.01846
 15 Cu   -0.00616    0.00275    0.01765
 16 Cu   -0.00082   -0.00089    0.04893
 17 Cu   -0.00054    0.00163    0.03683
 18 Cu    0.00111    0.00116    0.03725
 19 Cu   -0.00123    0.00086    0.04571
 20 Cu   -0.01010   -0.02458   -0.02227
 21 Cu   -0.00442   -0.01235   -0.00717
 22 Cu   -0.01197   -0.00434   -0.03211
 23 Cu    0.00312   -0.00125    0.00236
 24 Cu   -0.00378   -0.00191    0.00699
 25 Cu    0.00068    0.00620    0.00168
 26 Cu   -0.00114    0.00106    0.01190
 27 Cu   -0.00210   -0.00600    0.01298
 28 Cu   -0.00280    0.00717    0.02536
 29 Cu    0.00252   -0.00068    0.00832
 30 Cu   -0.00106    0.00043    0.04859
 31 Cu   -0.00089    0.00083    0.03675
 32 Cu   -0.00798   -0.00418   -0.03474
 33 Cu   -0.00669   -0.00999   -0.04883
 34 Cu   -0.01286   -0.00616   -0.01189
 35 Cu    0.00023    0.00773   -0.01077
 36 Cu   -0.00533   -0.00102    0.01689
 37 Cu    0.01518   -0.01477   -0.12267
 38 Cu    0.00163    0.00056    0.04398
 39 Cu    0.00316    0.00064    0.04771
 40 Cu   -0.00384   -0.00901   -0.04753
 41 Cu    0.00630   -0.01189   -0.02822
 42 Cu    0.00971   -0.00919   -0.02783
 43 Cu    0.00232    0.00316    0.00287
 44 Cu    0.00310   -0.00335    0.00506
 45 Cu    0.00059    0.00959    0.01654
 46 Cu    0.00021   -0.00000    0.00761
 47 Cu    0.00157    0.00387    0.01696
 48 H     0.02328   -0.06163   -0.08495
 49 H     0.03326   -0.01254    0.48781
 50 H    -0.26091   -0.05157    0.01711
 51 H     0.01278   -0.05183   -0.00501
 52 H     0.00055   -0.02860   -0.01896
 53 H     0.02895    0.04366   -0.02417
 54 H     0.01855    0.01045   -0.02823
 55 H     0.07563   -0.02259   -0.09706
 56 H     0.05041    0.02873   -0.09221
 57 H    -0.00224    0.00553   -0.00176
 58 H     0.00117    0.00721   -0.00833
 59 H     0.02064    0.00231   -0.02440
 60 H     0.00455    0.03413   -0.00265
 61 H    -0.00937    0.01049   -0.01171
 62 H    -0.00509    0.02646   -0.01264
 63 H     0.01139   -0.00384   -0.02314
 64 H     0.01146   -0.00093   -0.00490
 65 H     0.00867   -0.01499   -0.00695
 66 O    -0.04516   -0.04196   -0.06690
 67 O     0.01479   -0.07970   -0.00540
 68 O    -0.03551   -0.00278   -0.00455
 69 O     0.15149    0.00395   -0.21461
 70 O    -0.02110    0.00947    0.00317
 71 O     0.03319    0.05564   -0.01216
 72 O    -0.00883   -0.02258    0.00561
 73 O     0.01710   -0.00037   -0.00603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159175    1.466234   14.193062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445803    3.684591   14.189121    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733629    1.465116   14.198841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018430    3.685489   14.199851    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295707    4.408501   16.328457    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014989    2.187097   16.322250    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725515    4.415298   16.289421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441442    2.184012   16.306283    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731134    5.919222   14.199998    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018469    8.138038   14.199910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298171    5.908442   14.203030    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582609    8.142673   14.190239    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585183    6.641536   16.290984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295599    8.859782   16.320913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014531    6.639914   16.322330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300265    1.459064   14.201224    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582240    3.690022   14.192803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156555    4.414896   16.282382    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580562    2.190234   16.297950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161557    5.915955   14.190388    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444908    8.138485   14.191505    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725363    8.864762   16.292028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438786    6.637287   16.312775    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154518    8.866398   16.284463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324549    1.735399   19.521405    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307983    2.595874   18.286522    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387564    2.420115   19.897665    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035128    4.610177   19.661180    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196718    4.505967   18.574633    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782309    4.015611   19.637764    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384799    4.923065   18.517214    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797890    1.492498   20.189409    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730901    3.114745   20.217739    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351083    6.194682   19.667064    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352588    7.081190   18.548751    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109272    6.831648   20.093483    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036177    9.016775   19.667517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194134    8.944475   18.570982    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785694    8.475548   19.692554    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397990    9.324198   18.518655    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669370    5.902488   20.066703    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606129    7.618019   20.081735    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446458    2.568892   19.354096    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048951    4.535695   19.583208    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329119    0.414144   19.539663    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302007    2.318121   20.503737    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480531    7.031198   19.561983    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047773    8.932687   19.581589    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335508    4.850874   19.536494    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109807    6.768135   20.457924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:23  -5.80   +inf  -269.805084    2             
iter:   2  09:07:28  -5.47  -3.76  -269.805047    2             
iter:   3  09:08:34  -6.35  -3.85  -269.804342    2             
iter:   4  09:09:39  -7.21  -4.86  -269.804345    2             
iter:   5  09:10:44  -7.96  -5.01  -269.804354    2             

Converged after 5 iterations.

Dipole moment: (46.109512, -8.197402, 0.835479) |e|*Ang

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

Kinetic:       -619.559214
Potential:     +464.037355
External:        +0.000000
XC:            -124.968525
Entropy (-ST):   -0.521889
Local:          +10.946974
--------------------------
Free energy:   -270.065298
Extrapolated:  -269.804354

Fermi level: -1.63693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91900    0.23595
  0   296     -1.90033    0.23326
  0   297     -1.74207    0.18526
  0   298     -1.35940    0.01467

  1   295     -1.95942    0.24044
  1   296     -1.93623    0.23806
  1   297     -1.86207    0.22619
  1   298     -1.72947    0.17904


No gap

Forces in eV/Ang:
  0 Cu    0.00104   -0.00052    0.03659
  1 Cu    0.00145    0.00138    0.04404
  2 Cu    0.00191    0.00114    0.04452
  3 Cu    0.00134    0.00151    0.04655
  4 Cu    0.00753   -0.01447   -0.03466
  5 Cu    0.00743   -0.00864   -0.02260
  6 Cu   -0.00894   -0.02041   -0.02339
  7 Cu   -0.00363   -0.01503   -0.01352
  8 Cu    0.01544   -0.00941   -0.01661
  9 Cu    0.00063    0.00276    0.01373
 10 Cu   -0.00315    0.00338    0.00761
 11 Cu   -0.00257    0.00219    0.00888
 12 Cu   -0.00018   -0.00099    0.00368
 13 Cu    0.00454    0.00396    0.01555
 14 Cu    0.00305    0.00350    0.01787
 15 Cu   -0.00598    0.00214    0.01735
 16 Cu   -0.00092   -0.00088    0.04877
 17 Cu   -0.00054    0.00162    0.03684
 18 Cu    0.00108    0.00103    0.03734
 19 Cu   -0.00120    0.00077    0.04570
 20 Cu   -0.01002   -0.02455   -0.02213
 21 Cu   -0.00457   -0.01251   -0.00714
 22 Cu   -0.01190   -0.00410   -0.03226
 23 Cu    0.00284   -0.00138    0.00227
 24 Cu   -0.00369   -0.00192    0.00697
 25 Cu    0.00057    0.00637    0.00139
 26 Cu   -0.00102    0.00068    0.01166
 27 Cu   -0.00209   -0.00507    0.01296
 28 Cu   -0.00278    0.00661    0.02534
 29 Cu    0.00229   -0.00006    0.00870
 30 Cu   -0.00103    0.00039    0.04857
 31 Cu   -0.00085    0.00087    0.03645
 32 Cu   -0.00797   -0.00440   -0.03480
 33 Cu   -0.00616   -0.00991   -0.04900
 34 Cu   -0.01284   -0.00620   -0.01165
 35 Cu    0.00032    0.00781   -0.01037
 36 Cu   -0.00513   -0.00074    0.01599
 37 Cu    0.01527   -0.01546   -0.12218
 38 Cu    0.00175    0.00055    0.04387
 39 Cu    0.00312    0.00053    0.04773
 40 Cu   -0.00392   -0.00902   -0.04742
 41 Cu    0.00626   -0.01199   -0.02819
 42 Cu    0.00985   -0.00937   -0.02773
 43 Cu    0.00244    0.00348    0.00260
 44 Cu    0.00296   -0.00327    0.00518
 45 Cu    0.00065    0.00887    0.01722
 46 Cu    0.00041    0.00059    0.00776
 47 Cu    0.00166    0.00349    0.01733
 48 H     0.02106   -0.05899   -0.08536
 49 H     0.03279   -0.01266    0.48760
 50 H    -0.26092   -0.05185    0.01703
 51 H     0.01323   -0.05227   -0.00498
 52 H     0.00072   -0.02889   -0.01979
 53 H     0.02326    0.03567   -0.02320
 54 H     0.01825    0.01005   -0.02468
 55 H     0.07555   -0.02301   -0.09702
 56 H     0.05095    0.02814   -0.09170
 57 H    -0.00367    0.00712   -0.00184
 58 H     0.00094    0.00736   -0.00878
 59 H     0.02172    0.00247   -0.02483
 60 H     0.00894    0.03412   -0.00304
 61 H    -0.00875    0.01085   -0.01491
 62 H    -0.00863    0.02096   -0.01160
 63 H     0.01124   -0.00418   -0.02196
 64 H     0.01208    0.00004   -0.00437
 65 H     0.00898   -0.01488   -0.00693
 66 O    -0.04400   -0.04769   -0.06518
 67 O     0.01320   -0.08167   -0.00315
 68 O    -0.03117    0.00475   -0.00418
 69 O     0.15043    0.00584   -0.21262
 70 O    -0.02051    0.00661    0.00364
 71 O     0.02692    0.05760   -0.00829
 72 O    -0.00293   -0.01049    0.00127
 73 O     0.01324   -0.00143   -0.00636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159212    1.466211   14.193019    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445781    3.684597   14.189199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733623    1.465155   14.198900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018434    3.685496   14.199911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295737    4.408443   16.328538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015015    2.187120   16.322370    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725512    4.415356   16.289417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441433    2.184033   16.306341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731163    5.919232   14.199976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018449    8.138039   14.199931    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298185    5.908446   14.203052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582597    8.142713   14.190295    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585167    6.641510   16.290962    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295573    8.859801   16.321007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014553    6.639904   16.322314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300209    1.459038   14.201160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582245    3.690041   14.192697    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156534    4.414890   16.282416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580559    2.190252   16.297740    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161570    5.915961   14.190393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444923    8.138469   14.191492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725347    8.864823   16.292019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438793    6.637307   16.312749    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154526    8.866405   16.284463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324534    1.735248   19.521313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308024    2.595685   18.286384    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387563    2.420183   19.897597    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035136    4.610004   19.661139    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196675    4.505909   18.574579    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782230    4.015780   19.637556    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384878    4.923078   18.517107    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797862    1.492533   20.189480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730830    3.114713   20.217821    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351096    6.194615   19.667074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352630    7.081195   18.548778    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109313    6.831665   20.093478    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036101    9.016874   19.667470    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194032    8.944536   18.570979    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785750    8.475654   19.692498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398006    9.324170   18.518571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669386    5.902470   20.066724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606155    7.617978   20.081739    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446368    2.568898   19.353972    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048961    4.535567   19.583134    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329048    0.413985   19.539619    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302011    2.318106   20.503815    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480468    7.031217   19.562006    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047878    8.932856   19.581475    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335325    4.850677   19.536499    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109871    6.768161   20.457937    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:53  -5.80   +inf  -269.805090    2             
iter:   2  09:16:58  -5.48  -3.77  -269.805057    2             
iter:   3  09:18:04  -6.39  -3.84  -269.804368    2             
iter:   4  09:19:09  -7.21  -4.95  -269.804365    2             
iter:   5  09:20:14  -8.18  -5.13  -269.804367    2             

Converged after 5 iterations.

Dipole moment: (46.109190, -8.221246, 0.835594) |e|*Ang

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

Kinetic:       -619.550661
Potential:     +464.030562
External:        +0.000000
XC:            -124.970339
Entropy (-ST):   -0.521891
Local:          +10.947017
--------------------------
Free energy:   -270.065313
Extrapolated:  -269.804367

Fermi level: -1.63691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91898    0.23595
  0   296     -1.90032    0.23326
  0   297     -1.74206    0.18527
  0   298     -1.35937    0.01467

  1   295     -1.95939    0.24044
  1   296     -1.93621    0.23806
  1   297     -1.86201    0.22619
  1   298     -1.72944    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00051    0.03639
  1 Cu    0.00144    0.00142    0.04387
  2 Cu    0.00194    0.00117    0.04436
  3 Cu    0.00134    0.00154    0.04638
  4 Cu    0.00752   -0.01441   -0.03469
  5 Cu    0.00750   -0.00865   -0.02280
  6 Cu   -0.00894   -0.02038   -0.02364
  7 Cu   -0.00374   -0.01505   -0.01369
  8 Cu    0.01520   -0.00923   -0.01657
  9 Cu    0.00068    0.00277    0.01322
 10 Cu   -0.00315    0.00316    0.00733
 11 Cu   -0.00248    0.00219    0.00857
 12 Cu   -0.00029   -0.00058    0.00296
 13 Cu    0.00432    0.00400    0.01461
 14 Cu    0.00291    0.00325    0.01766
 15 Cu   -0.00598    0.00222    0.01674
 16 Cu   -0.00092   -0.00092    0.04863
 17 Cu   -0.00052    0.00156    0.03665
 18 Cu    0.00108    0.00103    0.03717
 19 Cu   -0.00124    0.00072    0.04555
 20 Cu   -0.01008   -0.02455   -0.02213
 21 Cu   -0.00451   -0.01253   -0.00727
 22 Cu   -0.01189   -0.00413   -0.03252
 23 Cu    0.00268   -0.00139    0.00226
 24 Cu   -0.00359   -0.00194    0.00686
 25 Cu    0.00049    0.00629    0.00122
 26 Cu   -0.00101    0.00047    0.01130
 27 Cu   -0.00178   -0.00510    0.01274
 28 Cu   -0.00258    0.00663    0.02424
 29 Cu    0.00213   -0.00013    0.00820
 30 Cu   -0.00106    0.00043    0.04841
 31 Cu   -0.00085    0.00093    0.03636
 32 Cu   -0.00795   -0.00431   -0.03497
 33 Cu   -0.00615   -0.00988   -0.04925
 34 Cu   -0.01252   -0.00600   -0.01130
 35 Cu    0.00028    0.00773   -0.00986
 36 Cu   -0.00496   -0.00048    0.01568
 37 Cu    0.01540   -0.01554   -0.12201
 38 Cu    0.00176    0.00052    0.04373
 39 Cu    0.00315    0.00050    0.04758
 40 Cu   -0.00390   -0.00902   -0.04750
 41 Cu    0.00628   -0.01203   -0.02838
 42 Cu    0.00982   -0.00940   -0.02785
 43 Cu    0.00238    0.00345    0.00255
 44 Cu    0.00291   -0.00315    0.00518
 45 Cu    0.00059    0.00858    0.01644
 46 Cu    0.00025    0.00027    0.00747
 47 Cu    0.00163    0.00354    0.01671
 48 H     0.01779   -0.05476   -0.08583
 49 H     0.03206   -0.01229    0.48768
 50 H    -0.26071   -0.05220    0.01649
 51 H     0.01369   -0.05274   -0.00496
 52 H     0.00101   -0.02919   -0.02107
 53 H     0.01537    0.02408   -0.02188
 54 H     0.01766    0.00923   -0.02086
 55 H     0.07554   -0.02385   -0.09730
 56 H     0.05172    0.02743   -0.09130
 57 H    -0.00600    0.00977   -0.00204
 58 H     0.00067    0.00753   -0.00903
 59 H     0.02294    0.00269   -0.02544
 60 H     0.01490    0.03383   -0.00351
 61 H    -0.00756    0.01123   -0.01920
 62 H    -0.01396    0.01259   -0.01028
 63 H     0.01089   -0.00485   -0.02116
 64 H     0.01305    0.00140   -0.00380
 65 H     0.00956   -0.01465   -0.00708
 66 O    -0.04183   -0.05295   -0.06409
 67 O     0.01119   -0.08166   -0.00161
 68 O    -0.02641    0.01234   -0.00597
 69 O     0.14865    0.00687   -0.21185
 70 O    -0.01852    0.00344    0.00404
 71 O     0.01998    0.05765   -0.00445
 72 O     0.00367    0.00020   -0.00312
 73 O     0.01042   -0.00292   -0.00669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159262    1.466179   14.192959    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445749    3.684606   14.189307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733616    1.465209   14.198983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018440    3.685506   14.199995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295780    4.408362   16.328647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015050    2.187154   16.322534    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725507    4.415436   16.289408    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441420    2.184063   16.306417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731202    5.919244   14.199945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018422    8.138040   14.199959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298205    5.908450   14.203081    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582581    8.142768   14.190371    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585145    6.641473   16.290928    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295538    8.859828   16.321131    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014584    6.639889   16.322287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300133    1.459002   14.201073    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582252    3.690068   14.192553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156507    4.414882   16.282459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580554    2.190278   16.297445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161589    5.915968   14.190401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444944    8.138447   14.191473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725325    8.864907   16.292000    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438802    6.637334   16.312708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154537    8.866414   16.284457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324496    1.735064   19.521177    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308075    2.595427   18.286196    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387561    2.420277   19.897502    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035151    4.609760   19.661082    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196618    4.505825   18.574494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782077    4.015951   19.637275    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384986    4.923090   18.516980    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797825    1.492579   20.189580    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730732    3.114667   20.217938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351101    6.194536   19.667087    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352687    7.081204   18.548813    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109376    6.831690   20.093470    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036029    9.017012   19.667403    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193897    8.944623   18.570951    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785797    8.475754   19.692429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398026    9.324128   18.518458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669414    5.902452   20.066757    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606194    7.617922   20.081743    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446258    2.568875   19.353805    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048963    4.535388   19.583039    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328970    0.413804   19.539553    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302009    2.318084   20.503923    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480391    7.031225   19.562041    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047990    8.933093   19.581334    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335098    4.850454   19.536486    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109949    6.768188   20.457955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:22  -5.96   +inf  -269.804707    2             
iter:   2  09:26:27  -5.81  -3.93  -269.804717    2             
iter:   3  09:27:33  -6.71  -4.00  -269.804374    2             
iter:   4  09:28:38  -7.13  -4.91  -269.804368    2             
iter:   5  09:29:43  -8.10  -5.13  -269.804366    2             

Converged after 5 iterations.

Dipole moment: (46.108601, -8.253479, 0.835507) |e|*Ang

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

Kinetic:       -619.535160
Potential:     +464.017926
External:        +0.000000
XC:            -124.972939
Entropy (-ST):   -0.521892
Local:          +10.946753
--------------------------
Free energy:   -270.065312
Extrapolated:  -269.804366

Fermi level: -1.63699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91908    0.23595
  0   296     -1.90041    0.23326
  0   297     -1.74216    0.18527
  0   298     -1.35945    0.01467

  1   295     -1.95948    0.24044
  1   296     -1.93629    0.23806
  1   297     -1.86208    0.22618
  1   298     -1.72952    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00049    0.03627
  1 Cu    0.00146    0.00149    0.04382
  2 Cu    0.00186    0.00116    0.04423
  3 Cu    0.00137    0.00162    0.04632
  4 Cu    0.00756   -0.01428   -0.03432
  5 Cu    0.00767   -0.00852   -0.02285
  6 Cu   -0.00924   -0.02028   -0.02375
  7 Cu   -0.00387   -0.01498   -0.01373
  8 Cu    0.01494   -0.00891   -0.01627
  9 Cu    0.00098    0.00279    0.01256
 10 Cu   -0.00302    0.00319    0.00689
 11 Cu   -0.00246    0.00215    0.00826
 12 Cu   -0.00056    0.00002    0.00233
 13 Cu    0.00416    0.00396    0.01391
 14 Cu    0.00307    0.00289    0.01771
 15 Cu   -0.00596    0.00221    0.01659
 16 Cu   -0.00094   -0.00090    0.04853
 17 Cu   -0.00058    0.00154    0.03656
 18 Cu    0.00113    0.00098    0.03716
 19 Cu   -0.00114    0.00065    0.04545
 20 Cu   -0.00998   -0.02457   -0.02200
 21 Cu   -0.00440   -0.01272   -0.00719
 22 Cu   -0.01196   -0.00399   -0.03268
 23 Cu    0.00253   -0.00172    0.00239
 24 Cu   -0.00325   -0.00193    0.00684
 25 Cu    0.00047    0.00614    0.00110
 26 Cu   -0.00106    0.00006    0.01102
 27 Cu   -0.00171   -0.00479    0.01306
 28 Cu   -0.00233    0.00652    0.02375
 29 Cu    0.00209    0.00000    0.00846
 30 Cu   -0.00103    0.00040    0.04830
 31 Cu   -0.00090    0.00097    0.03618
 32 Cu   -0.00803   -0.00439   -0.03509
 33 Cu   -0.00590   -0.00977   -0.04938
 34 Cu   -0.01227   -0.00565   -0.01067
 35 Cu    0.00015    0.00770   -0.00890
 36 Cu   -0.00493   -0.00026    0.01542
 37 Cu    0.01541   -0.01582   -0.12109
 38 Cu    0.00173    0.00053    0.04362
 39 Cu    0.00312    0.00042    0.04747
 40 Cu   -0.00413   -0.00905   -0.04744
 41 Cu    0.00639   -0.01212   -0.02856
 42 Cu    0.00984   -0.00960   -0.02779
 43 Cu    0.00221    0.00343    0.00252
 44 Cu    0.00270   -0.00300    0.00531
 45 Cu    0.00073    0.00807    0.01654
 46 Cu    0.00021    0.00019    0.00780
 47 Cu    0.00142    0.00355    0.01688
 48 H     0.01450   -0.05042   -0.08604
 49 H     0.03113   -0.01192    0.48787
 50 H    -0.26068   -0.05294    0.01611
 51 H     0.01391   -0.05305   -0.00480
 52 H     0.00131   -0.02952   -0.02198
 53 H     0.00724    0.01195   -0.02060
 54 H     0.01713    0.00869   -0.01639
 55 H     0.07537   -0.02505   -0.09770
 56 H     0.05274    0.02652   -0.09075
 57 H    -0.00827    0.01236   -0.00220
 58 H     0.00031    0.00762   -0.00937
 59 H     0.02425    0.00280   -0.02613
 60 H     0.02122    0.03357   -0.00376
 61 H    -0.00634    0.01169   -0.02364
 62 H    -0.01938    0.00392   -0.00897
 63 H     0.01059   -0.00542   -0.01986
 64 H     0.01400    0.00286   -0.00315
 65 H     0.00999   -0.01429   -0.00723
 66 O    -0.03809   -0.06009   -0.06308
 67 O     0.00933   -0.08171    0.00044
 68 O    -0.01938    0.02408   -0.00868
 69 O     0.14752    0.00937   -0.21075
 70 O    -0.01596   -0.00095    0.00453
 71 O     0.00998    0.05744    0.00174
 72 O     0.01397    0.01706   -0.01043
 73 O     0.00637   -0.00525   -0.00729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159321    1.466143   14.192886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445712    3.684618   14.189435    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733608    1.465277   14.199081    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018448    3.685518   14.200097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295831    4.408267   16.328776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015091    2.187196   16.322728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725502    4.415531   16.289394    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441406    2.184101   16.306505    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731249    5.919258   14.199907    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018391    8.138041   14.199993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298229    5.908453   14.203117    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582561    8.142833   14.190462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585119    6.641427   16.290886    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295497    8.859859   16.321276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014621    6.639869   16.322252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300041    1.458962   14.200968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582259    3.690100   14.192380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156474    4.414875   16.282507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580549    2.190309   16.297089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161610    5.915977   14.190410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444969    8.138421   14.191449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725299    8.865006   16.291973    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438813    6.637365   16.312657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154549    8.866426   16.284445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324428    1.734873   19.521004    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308128    2.595119   18.285971    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387557    2.420388   19.897384    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035173    4.609459   19.661014    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196549    4.505722   18.574382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781833    4.016076   19.636942    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385112    4.923101   18.516852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797780    1.492631   20.189706    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730611    3.114607   20.218089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351091    6.194458   19.667101    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352755    7.081215   18.548854    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109462    6.831723   20.093455    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035985    9.017178   19.667318    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193739    8.944731   18.570884    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785817    8.475815   19.692354    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398045    9.324076   18.518326    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669454    5.902441   20.066801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606246    7.617855   20.081747    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446153    2.568802   19.353610    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048953    4.535168   19.582935    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328914    0.413647   19.539461    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301998    2.318065   20.504055    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480312    7.031208   19.562088    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048071    8.933383   19.581193    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334877    4.850274   19.536434    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110021    6.768209   20.457974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:51  -5.92   +inf  -269.804766    2             
iter:   2  09:35:57  -5.74  -3.90  -269.804766    2             
iter:   3  09:37:02  -6.66  -3.96  -269.804368    2             
iter:   4  09:38:08  -7.15  -4.91  -269.804355    2             
iter:   5  09:39:13  -8.27  -5.13  -269.804356    2             

Converged after 5 iterations.

Dipole moment: (46.108104, -8.291217, 0.835457) |e|*Ang

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

Kinetic:       -619.528340
Potential:     +464.012869
External:        +0.000000
XC:            -124.974059
Entropy (-ST):   -0.521890
Local:          +10.946118
--------------------------
Free energy:   -270.065301
Extrapolated:  -269.804356

Fermi level: -1.63705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91913    0.23595
  0   296     -1.90048    0.23326
  0   297     -1.74223    0.18528
  0   298     -1.35952    0.01467

  1   295     -1.95954    0.24044
  1   296     -1.93635    0.23806
  1   297     -1.86212    0.22618
  1   298     -1.72958    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00110   -0.00051    0.03621
  1 Cu    0.00147    0.00147    0.04382
  2 Cu    0.00184    0.00113    0.04422
  3 Cu    0.00139    0.00160    0.04631
  4 Cu    0.00758   -0.01423   -0.03399
  5 Cu    0.00782   -0.00854   -0.02292
  6 Cu   -0.00937   -0.02026   -0.02389
  7 Cu   -0.00400   -0.01505   -0.01379
  8 Cu    0.01461   -0.00867   -0.01619
  9 Cu    0.00114    0.00279    0.01165
 10 Cu   -0.00293    0.00293    0.00630
 11 Cu   -0.00233    0.00210    0.00774
 12 Cu   -0.00082    0.00065    0.00154
 13 Cu    0.00389    0.00383    0.01309
 14 Cu    0.00319    0.00239    0.01780
 15 Cu   -0.00588    0.00218    0.01630
 16 Cu   -0.00096   -0.00088    0.04856
 17 Cu   -0.00061    0.00157    0.03654
 18 Cu    0.00116    0.00100    0.03716
 19 Cu   -0.00113    0.00067    0.04545
 20 Cu   -0.00998   -0.02450   -0.02182
 21 Cu   -0.00424   -0.01276   -0.00713
 22 Cu   -0.01199   -0.00386   -0.03285
 23 Cu    0.00234   -0.00183    0.00234
 24 Cu   -0.00297   -0.00192    0.00658
 25 Cu    0.00040    0.00607    0.00074
 26 Cu   -0.00108   -0.00029    0.01046
 27 Cu   -0.00158   -0.00449    0.01319
 28 Cu   -0.00214    0.00646    0.02296
 29 Cu    0.00200    0.00017    0.00843
 30 Cu   -0.00104    0.00038    0.04831
 31 Cu   -0.00092    0.00095    0.03619
 32 Cu   -0.00807   -0.00443   -0.03516
 33 Cu   -0.00581   -0.00976   -0.04951
 34 Cu   -0.01185   -0.00536   -0.01020
 35 Cu    0.00003    0.00761   -0.00811
 36 Cu   -0.00487   -0.00005    0.01515
 37 Cu    0.01544   -0.01607   -0.12016
 38 Cu    0.00171    0.00055    0.04362
 39 Cu    0.00313    0.00044    0.04745
 40 Cu   -0.00425   -0.00899   -0.04738
 41 Cu    0.00647   -0.01214   -0.02872
 42 Cu    0.00982   -0.00964   -0.02771
 43 Cu    0.00204    0.00344    0.00228
 44 Cu    0.00254   -0.00278    0.00524
 45 Cu    0.00090    0.00761    0.01645
 46 Cu    0.00011    0.00010    0.00781
 47 Cu    0.00125    0.00359    0.01685
 48 H     0.01218   -0.04740   -0.08587
 49 H     0.03018   -0.01153    0.48808
 50 H    -0.26065   -0.05391    0.01583
 51 H     0.01355   -0.05332   -0.00460
 52 H     0.00150   -0.02994   -0.02236
 53 H     0.00146    0.00332   -0.01990
 54 H     0.01671    0.00837   -0.01325
 55 H     0.07505   -0.02647   -0.09819
 56 H     0.05357    0.02590   -0.09030
 57 H    -0.00993    0.01412   -0.00223
 58 H    -0.00006    0.00770   -0.00961
 59 H     0.02518    0.00282   -0.02668
 60 H     0.02563    0.03353   -0.00376
 61 H    -0.00530    0.01226   -0.02701
 62 H    -0.02332   -0.00252   -0.00816
 63 H     0.01037   -0.00595   -0.01885
 64 H     0.01475    0.00410   -0.00264
 65 H     0.01029   -0.01396   -0.00734
 66 O    -0.03518   -0.06549   -0.06185
 67 O     0.00782   -0.08242    0.00204
 68 O    -0.01387    0.03358   -0.01111
 69 O     0.14646    0.01201   -0.20950
 70 O    -0.01399   -0.00398    0.00513
 71 O     0.00163    0.05722    0.00702
 72 O     0.02221    0.03060   -0.01676
 73 O     0.00269   -0.00720   -0.00798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159387    1.466104   14.192805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445670    3.684631   14.189576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733600    1.465354   14.199191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018458    3.685531   14.200212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295888    4.408160   16.328919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015137    2.187242   16.322944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725498    4.415637   16.289377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441391    2.184144   16.306602    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731302    5.919271   14.199862    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018357    8.138042   14.200030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298257    5.908455   14.203158    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582537    8.142905   14.190563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585090    6.641375   16.290838    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295452    8.859894   16.321435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014664    6.639845   16.322210    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299939    1.458918   14.200853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582267    3.690136   14.192188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156437    4.414869   16.282559    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580544    2.190343   16.296689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161634    5.915986   14.190419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444997    8.138392   14.191421    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725269    8.865117   16.291940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438825    6.637399   16.312597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154562    8.866439   16.284427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324327    1.734689   19.520799    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308177    2.594776   18.285718    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387553    2.420510   19.897248    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035200    4.609110   19.660937    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196472    4.505602   18.574244    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781498    4.016134   19.636571    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385253    4.923107   18.516735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797729    1.492684   20.189853    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730474    3.114535   20.218270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351065    6.194389   19.667115    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352830    7.081228   18.548898    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109569    6.831760   20.093433    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035979    9.017368   19.667220    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193568    8.944856   18.570775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785802    8.475823   19.692278    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398062    9.324014   18.518185    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669507    5.902438   20.066856    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606307    7.617781   20.081750    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446066    2.568670   19.353403    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048927    4.534913   19.582829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328894    0.413544   19.539340    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301980    2.318057   20.504205    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480240    7.031160   19.562147    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048100    8.933714   19.581069    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334688    4.850177   19.536327    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110076    6.768218   20.457993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:19  -6.02   +inf  -269.804587    2             
iter:   2  09:45:24  -5.95  -4.01  -269.804609    2             
iter:   3  09:46:30  -6.86  -4.06  -269.804355    2             
iter:   4  09:47:35  -7.22  -4.93  -269.804347    2             
iter:   5  09:48:40  -8.26  -5.16  -269.804347    2             

Converged after 5 iterations.

Dipole moment: (46.107761, -8.332225, 0.835340) |e|*Ang

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

Kinetic:       -619.532464
Potential:     +464.017110
External:        +0.000000
XC:            -124.973358
Entropy (-ST):   -0.521889
Local:          +10.945310
--------------------------
Free energy:   -270.065291
Extrapolated:  -269.804347

Fermi level: -1.63717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91926    0.23595
  0   296     -1.90060    0.23326
  0   297     -1.74236    0.18529
  0   298     -1.35963    0.01467

  1   295     -1.95965    0.24044
  1   296     -1.93646    0.23806
  1   297     -1.86221    0.22617
  1   298     -1.72969    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00053    0.03612
  1 Cu    0.00148    0.00145    0.04378
  2 Cu    0.00179    0.00110    0.04413
  3 Cu    0.00140    0.00157    0.04627
  4 Cu    0.00759   -0.01414   -0.03353
  5 Cu    0.00802   -0.00850   -0.02302
  6 Cu   -0.00969   -0.02021   -0.02404
  7 Cu   -0.00419   -0.01507   -0.01384
  8 Cu    0.01431   -0.00845   -0.01595
  9 Cu    0.00145    0.00278    0.01086
 10 Cu   -0.00279    0.00283    0.00581
 11 Cu   -0.00231    0.00201    0.00732
 12 Cu   -0.00106    0.00125    0.00099
 13 Cu    0.00374    0.00372    0.01243
 14 Cu    0.00334    0.00198    0.01812
 15 Cu   -0.00589    0.00215    0.01621
 16 Cu   -0.00097   -0.00084    0.04849
 17 Cu   -0.00064    0.00162    0.03649
 18 Cu    0.00119    0.00100    0.03714
 19 Cu   -0.00107    0.00069    0.04539
 20 Cu   -0.00989   -0.02445   -0.02164
 21 Cu   -0.00412   -0.01289   -0.00705
 22 Cu   -0.01205   -0.00360   -0.03306
 23 Cu    0.00218   -0.00209    0.00245
 24 Cu   -0.00258   -0.00182    0.00654
 25 Cu    0.00038    0.00600    0.00052
 26 Cu   -0.00115   -0.00067    0.01007
 27 Cu   -0.00148   -0.00407    0.01367
 28 Cu   -0.00188    0.00639    0.02250
 29 Cu    0.00191    0.00041    0.00885
 30 Cu   -0.00103    0.00034    0.04825
 31 Cu   -0.00095    0.00090    0.03606
 32 Cu   -0.00813   -0.00461   -0.03530
 33 Cu   -0.00552   -0.00972   -0.04966
 34 Cu   -0.01156   -0.00508   -0.00952
 35 Cu   -0.00014    0.00754   -0.00709
 36 Cu   -0.00486    0.00011    0.01501
 37 Cu    0.01545   -0.01639   -0.11893
 38 Cu    0.00170    0.00058    0.04354
 39 Cu    0.00311    0.00047    0.04736
 40 Cu   -0.00449   -0.00894   -0.04733
 41 Cu    0.00657   -0.01214   -0.02895
 42 Cu    0.00984   -0.00980   -0.02762
 43 Cu    0.00184    0.00349    0.00220
 44 Cu    0.00232   -0.00253    0.00533
 45 Cu    0.00109    0.00706    0.01670
 46 Cu    0.00005    0.00010    0.00823
 47 Cu    0.00098    0.00361    0.01715
 48 H     0.01143   -0.04624   -0.08507
 49 H     0.02928   -0.01101    0.48850
 50 H    -0.26086   -0.05512    0.01592
 51 H     0.01253   -0.05310   -0.00430
 52 H     0.00164   -0.03024   -0.02184
 53 H    -0.00027    0.00027   -0.01980
 54 H     0.01656    0.00865   -0.01225
 55 H     0.07487   -0.02771   -0.09869
 56 H     0.05431    0.02573   -0.09009
 57 H    -0.01053    0.01470   -0.00219
 58 H    -0.00043    0.00765   -0.00972
 59 H     0.02541    0.00260   -0.02699
 60 H     0.02710    0.03359   -0.00329
 61 H    -0.00457    0.01273   -0.02828
 62 H    -0.02481   -0.00531   -0.00800
 63 H     0.01034   -0.00620   -0.01835
 64 H     0.01496    0.00470   -0.00252
 65 H     0.01014   -0.01350   -0.00748
 66 O    -0.03250   -0.06812   -0.06138
 67 O     0.00789   -0.08200    0.00270
 68 O    -0.01014    0.04059   -0.01331
 69 O     0.14697    0.01471   -0.20891
 70 O    -0.01237   -0.00564    0.00546
 71 O    -0.00387    0.05532    0.01126
 72 O     0.02822    0.03947   -0.02114
 73 O     0.00052   -0.00887   -0.00873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159456    1.466064   14.192717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445625    3.684647   14.189726    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733593    1.465440   14.199307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018472    3.685546   14.200337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295951    4.408047   16.329072    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015187    2.187293   16.323177    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725494    4.415750   16.289358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441376    2.184191   16.306704    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731359    5.919284   14.199812    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018322    8.138043   14.200071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298287    5.908454   14.203201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582509    8.142981   14.190672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585059    6.641319   16.290786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295404    8.859931   16.321601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014712    6.639818   16.322163    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299830    1.458874   14.200731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582274    3.690175   14.191982    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156399    4.414863   16.282611    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580540    2.190378   16.296256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161658    5.915997   14.190428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445026    8.138361   14.191390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725239    8.865234   16.291902    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438837    6.637435   16.312530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154575    8.866454   16.284405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324199    1.734516   19.520568    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308218    2.594408   18.285445    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387548    2.420639   19.897098    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035229    4.608722   19.660854    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196388    4.505468   18.574086    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781077    4.016122   19.636168    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385404    4.923111   18.516632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797670    1.492732   20.190019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730321    3.114451   20.218482    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351021    6.194328   19.667132    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352909    7.081243   18.548946    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109694    6.831802   20.093406    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036014    9.017578   19.667112    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193388    8.944997   18.570623    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785751    8.475772   19.692202    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398076    9.323944   18.518037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669571    5.902446   20.066921    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606378    7.617702   20.081750    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446011    2.568479   19.353190    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048888    4.534630   19.582724    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328918    0.413513   19.539189    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301958    2.318068   20.504370    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480178    7.031079   19.562216    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048063    8.934073   19.580976    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334551    4.850183   19.536157    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110108    6.768210   20.458008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:36  -6.00   +inf  -269.804604    2             
iter:   2  09:52:41  -5.92  -3.99  -269.804623    2             
iter:   3  09:53:47  -6.83  -4.04  -269.804349    1             
iter:   4  09:54:52  -7.13  -4.90  -269.804340    2             
iter:   5  09:55:57  -8.20  -5.10  -269.804343    1             

Converged after 5 iterations.

Dipole moment: (46.107882, -8.374802, 0.835156) |e|*Ang

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

Kinetic:       -619.539510
Potential:     +464.023079
External:        +0.000000
XC:            -124.971460
Entropy (-ST):   -0.521886
Local:          +10.944490
--------------------------
Free energy:   -270.065286
Extrapolated:  -269.804343

Fermi level: -1.63725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91934    0.23595
  0   296     -1.90068    0.23326
  0   297     -1.74246    0.18529
  0   298     -1.35972    0.01467

  1   295     -1.95974    0.24044
  1   296     -1.93654    0.23806
  1   297     -1.86230    0.22617
  1   298     -1.72977    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00045    0.03626
  1 Cu    0.00143    0.00151    0.04398
  2 Cu    0.00175    0.00111    0.04427
  3 Cu    0.00145    0.00163    0.04647
  4 Cu    0.00756   -0.01401   -0.03291
  5 Cu    0.00829   -0.00838   -0.02291
  6 Cu   -0.01014   -0.02014   -0.02409
  7 Cu   -0.00448   -0.01503   -0.01369
  8 Cu    0.01413   -0.00834   -0.01571
  9 Cu    0.00191    0.00278    0.00997
 10 Cu   -0.00269    0.00269    0.00530
 11 Cu   -0.00246    0.00191    0.00678
 12 Cu   -0.00135    0.00198    0.00041
 13 Cu    0.00349    0.00346    0.01165
 14 Cu    0.00344    0.00167    0.01833
 15 Cu   -0.00585    0.00204    0.01595
 16 Cu   -0.00102   -0.00085    0.04861
 17 Cu   -0.00066    0.00162    0.03663
 18 Cu    0.00120    0.00093    0.03739
 19 Cu   -0.00102    0.00064    0.04555
 20 Cu   -0.00978   -0.02442   -0.02121
 21 Cu   -0.00409   -0.01310   -0.00683
 22 Cu   -0.01207   -0.00332   -0.03315
 23 Cu    0.00197   -0.00230    0.00257
 24 Cu   -0.00225   -0.00173    0.00656
 25 Cu    0.00031    0.00607    0.00030
 26 Cu   -0.00118   -0.00108    0.00974
 27 Cu   -0.00131   -0.00343    0.01411
 28 Cu   -0.00164    0.00619    0.02206
 29 Cu    0.00174    0.00081    0.00924
 30 Cu   -0.00100    0.00034    0.04840
 31 Cu   -0.00095    0.00092    0.03611
 32 Cu   -0.00815   -0.00481   -0.03527
 33 Cu   -0.00505   -0.00966   -0.04971
 34 Cu   -0.01136   -0.00493   -0.00889
 35 Cu   -0.00024    0.00750   -0.00621
 36 Cu   -0.00477    0.00036    0.01472
 37 Cu    0.01549   -0.01684   -0.11766
 38 Cu    0.00173    0.00056    0.04366
 39 Cu    0.00307    0.00042    0.04750
 40 Cu   -0.00472   -0.00890   -0.04704
 41 Cu    0.00665   -0.01215   -0.02893
 42 Cu    0.00993   -0.01005   -0.02735
 43 Cu    0.00172    0.00363    0.00217
 44 Cu    0.00212   -0.00227    0.00554
 45 Cu    0.00129    0.00639    0.01701
 46 Cu    0.00003    0.00029    0.00852
 47 Cu    0.00073    0.00343    0.01738
 48 H     0.01254   -0.04746   -0.08368
 49 H     0.02852   -0.01044    0.48907
 50 H    -0.26122   -0.05644    0.01637
 51 H     0.01096   -0.05258   -0.00397
 52 H     0.00171   -0.03051   -0.02051
 53 H     0.00271    0.00400   -0.02036
 54 H     0.01660    0.00938   -0.01376
 55 H     0.07495   -0.02850   -0.09905
 56 H     0.05471    0.02624   -0.09019
 57 H    -0.00994    0.01381   -0.00202
 58 H    -0.00077    0.00757   -0.00965
 59 H     0.02486    0.00220   -0.02696
 60 H     0.02492    0.03386   -0.00243
 61 H    -0.00421    0.01316   -0.02711
 62 H    -0.02329   -0.00349   -0.00859
 63 H     0.01045   -0.00631   -0.01853
 64 H     0.01462    0.00454   -0.00285
 65 H     0.00963   -0.01304   -0.00759
 66 O    -0.03198   -0.06684   -0.06164
 67 O     0.00928   -0.08144    0.00226
 68 O    -0.01042    0.04165   -0.01378
 69 O     0.14840    0.01635   -0.20868
 70 O    -0.01213   -0.00481    0.00532
 71 O    -0.00394    0.05256    0.01232
 72 O     0.02861    0.03913   -0.02133
 73 O     0.00046   -0.00940   -0.00942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159537    1.466018   14.192613    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445574    3.684666   14.189900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733587    1.465545   14.199443    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018489    3.685563   14.200486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296026    4.407915   16.329255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015245    2.187351   16.323452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725493    4.415882   16.289333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441360    2.184248   16.306822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731427    5.919295   14.199750    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018284    8.138044   14.200119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298324    5.908451   14.203252    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582475    8.143068   14.190800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585023    6.641254   16.290725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295348    8.859974   16.321794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014770    6.639785   16.322105    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299701    1.458823   14.200589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582282    3.690222   14.191742    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156354    4.414860   16.282668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580535    2.190417   16.295746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161685    5.916010   14.190438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445060    8.138326   14.191351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725204    8.865369   16.291853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438852    6.637478   16.312449    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154589    8.866471   16.284375    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324033    1.734331   19.520281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308247    2.593978   18.285115    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387546    2.420785   19.896918    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035256    4.608246   19.660757    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196287    4.505302   18.573890    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780523    4.016043   19.635683    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385584    4.923113   18.516526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797593    1.492777   20.190230    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730128    3.114345   20.218757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350956    6.194268   19.667152    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353001    7.081261   18.549002    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109853    6.831853   20.093370    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036090    9.017836   19.666985    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193178    8.945173   18.570410    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785659    8.475656   19.692115    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398085    9.323860   18.517867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669655    5.902466   20.067003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606464    7.617611   20.081748    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445992    2.568209   19.352950    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048836    4.534285   19.582604    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328994    0.413565   19.538984    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301938    2.318112   20.504568    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480123    7.030956   19.562306    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047949    8.934492   19.580909    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334458    4.850307   19.535896    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110116    6.768179   20.458018    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:53  -5.78   +inf  -269.804783    2             
iter:   2  09:59:58  -5.70  -3.87  -269.804774    2             
iter:   3  10:01:04  -6.60  -3.93  -269.804337    2             
iter:   4  10:02:09  -6.77  -4.77  -269.804329    2             
iter:   5  10:03:14  -7.90  -4.96  -269.804333    2             

Converged after 5 iterations.

Dipole moment: (46.108559, -8.422438, 0.834831) |e|*Ang

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

Kinetic:       -619.557364
Potential:     +464.037827
External:        +0.000000
XC:            -124.967115
Entropy (-ST):   -0.521882
Local:          +10.943259
--------------------------
Free energy:   -270.065274
Extrapolated:  -269.804333

Fermi level: -1.63739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91950    0.23595
  0   296     -1.90083    0.23326
  0   297     -1.74261    0.18530
  0   298     -1.35987    0.01467

  1   295     -1.95989    0.24044
  1   296     -1.93668    0.23806
  1   297     -1.86248    0.22618
  1   298     -1.72992    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00033    0.03647
  1 Cu    0.00136    0.00161    0.04428
  2 Cu    0.00167    0.00110    0.04447
  3 Cu    0.00151    0.00174    0.04676
  4 Cu    0.00753   -0.01386   -0.03209
  5 Cu    0.00860   -0.00817   -0.02274
  6 Cu   -0.01073   -0.02005   -0.02407
  7 Cu   -0.00480   -0.01492   -0.01343
  8 Cu    0.01392   -0.00819   -0.01517
  9 Cu    0.00249    0.00274    0.00902
 10 Cu   -0.00260    0.00248    0.00481
 11 Cu   -0.00271    0.00175    0.00622
 12 Cu   -0.00172    0.00292    0.00006
 13 Cu    0.00317    0.00309    0.01107
 14 Cu    0.00356    0.00119    0.01893
 15 Cu   -0.00577    0.00190    0.01591
 16 Cu   -0.00106   -0.00085    0.04879
 17 Cu   -0.00067    0.00162    0.03682
 18 Cu    0.00121    0.00081    0.03776
 19 Cu   -0.00091    0.00057    0.04578
 20 Cu   -0.00961   -0.02438   -0.02068
 21 Cu   -0.00406   -0.01341   -0.00649
 22 Cu   -0.01209   -0.00300   -0.03321
 23 Cu    0.00168   -0.00260    0.00294
 24 Cu   -0.00182   -0.00163    0.00674
 25 Cu    0.00019    0.00617    0.00020
 26 Cu   -0.00119   -0.00160    0.00952
 27 Cu   -0.00114   -0.00258    0.01506
 28 Cu   -0.00134    0.00591    0.02191
 29 Cu    0.00153    0.00135    0.01008
 30 Cu   -0.00093    0.00031    0.04862
 31 Cu   -0.00094    0.00093    0.03618
 32 Cu   -0.00818   -0.00505   -0.03520
 33 Cu   -0.00445   -0.00958   -0.04972
 34 Cu   -0.01108   -0.00473   -0.00792
 35 Cu   -0.00035    0.00740   -0.00481
 36 Cu   -0.00466    0.00062    0.01456
 37 Cu    0.01548   -0.01735   -0.11549
 38 Cu    0.00178    0.00055    0.04384
 39 Cu    0.00297    0.00034    0.04771
 40 Cu   -0.00503   -0.00885   -0.04667
 41 Cu    0.00675   -0.01220   -0.02887
 42 Cu    0.01003   -0.01038   -0.02702
 43 Cu    0.00159    0.00379    0.00230
 44 Cu    0.00185   -0.00192    0.00602
 45 Cu    0.00161    0.00557    0.01796
 46 Cu   -0.00000    0.00052    0.00918
 47 Cu    0.00041    0.00316    0.01792
 48 H     0.01552   -0.05134   -0.08190
 49 H     0.02796   -0.01014    0.48985
 50 H    -0.26151   -0.05783    0.01706
 51 H     0.00902   -0.05217   -0.00375
 52 H     0.00161   -0.03099   -0.01844
 53 H     0.01049    0.01530   -0.02205
 54 H     0.01703    0.01067   -0.01817
 55 H     0.07545   -0.02843   -0.09894
 56 H     0.05460    0.02762   -0.09050
 57 H    -0.00809    0.01125   -0.00176
 58 H    -0.00105    0.00739   -0.00933
 59 H     0.02356    0.00156   -0.02660
 60 H     0.01865    0.03471   -0.00124
 61 H    -0.00446    0.01382   -0.02311
 62 H    -0.01834    0.00358   -0.01011
 63 H     0.01082   -0.00622   -0.01966
 64 H     0.01367    0.00351   -0.00366
 65 H     0.00876   -0.01276   -0.00760
 66 O    -0.03441   -0.06255   -0.06271
 67 O     0.01068   -0.08232    0.00099
 68 O    -0.01485    0.03646   -0.01243
 69 O     0.14938    0.01618   -0.20791
 70 O    -0.01377   -0.00155    0.00448
 71 O     0.00092    0.05045    0.00989
 72 O     0.02299    0.03064   -0.01835
 73 O     0.00128   -0.00849   -0.01023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159632    1.465965   14.192489    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445516    3.684690   14.190103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733583    1.465678   14.199606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018513    3.685582   14.200668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296118    4.407759   16.329480    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015314    2.187419   16.323787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725497    4.416041   16.289303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441345    2.184319   16.306961    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731508    5.919304   14.199672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018244    8.138046   14.200180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298370    5.908442   14.203315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582429    8.143169   14.190956    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584980    6.641180   16.290656    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295285    8.860020   16.322022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014843    6.639745   16.322036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299544    1.458766   14.200425    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582289    3.690277   14.191457    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156302    4.414862   16.282730    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580530    2.190460   16.295140    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161716    5.916029   14.190450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445098    8.138286   14.191304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725164    8.865526   16.291795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438870    6.637533   16.312350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154601    8.866490   16.284335    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323835    1.734102   19.519920    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308251    2.593464   18.284702    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387553    2.420950   19.896697    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035269    4.607643   19.660641    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196158    4.505087   18.573649    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779821    4.015936   19.635066    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385810    4.923122   18.516388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797492    1.492814   20.190513    ( 0.0000,  0.0000,  0.0000)
  56 H      4.729868    3.114215   20.219134    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350873    6.194191   19.667180    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353111    7.081282   18.549075    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110052    6.831912   20.093323    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036191    9.018172   19.666837    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192922    8.945402   18.570127    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785540    8.475487   19.692004    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398086    9.323758   18.517658    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669760    5.902497   20.067107    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606567    7.617503   20.081738    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446018    2.567859   19.352672    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048775    4.533842   19.582453    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329120    0.413704   19.538709    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301931    2.318211   20.504814    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480070    7.030789   19.562421    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047750    8.934987   19.580865    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334395    4.850551   19.535517    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110095    6.768122   20.458017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:23  -5.44   +inf  -269.805504    2             
iter:   2  10:09:28  -5.29  -3.66  -269.805348    2             
iter:   3  10:10:34  -6.18  -3.73  -269.804286    2             
iter:   4  10:11:39  -6.43  -4.63  -269.804268    2             
iter:   5  10:12:44  -7.51  -4.83  -269.804281    2             

Converged after 5 iterations.

Dipole moment: (46.110043, -8.476936, 0.834400) |e|*Ang

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

Kinetic:       -619.591634
Potential:     +464.066207
External:        +0.000000
XC:            -124.959406
Entropy (-ST):   -0.521874
Local:          +10.941489
--------------------------
Free energy:   -270.065218
Extrapolated:  -269.804281

Fermi level: -1.63753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.91965    0.23595
  0   296     -1.90095    0.23326
  0   297     -1.74276    0.18530
  0   298     -1.36003    0.01467

  1   295     -1.96003    0.24044
  1   296     -1.93681    0.23806
  1   297     -1.86268    0.22620
  1   298     -1.73008    0.17904


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00012    0.03692
  1 Cu    0.00123    0.00179    0.04483
  2 Cu    0.00157    0.00112    0.04489
  3 Cu    0.00162    0.00191    0.04730
  4 Cu    0.00750   -0.01365   -0.03098
  5 Cu    0.00900   -0.00788   -0.02242
  6 Cu   -0.01150   -0.01995   -0.02393
  7 Cu   -0.00521   -0.01476   -0.01296
  8 Cu    0.01374   -0.00806   -0.01445
  9 Cu    0.00323    0.00269    0.00786
 10 Cu   -0.00255    0.00208    0.00421
 11 Cu   -0.00310    0.00158    0.00545
 12 Cu   -0.00221    0.00411   -0.00034
 13 Cu    0.00271    0.00256    0.01046
 14 Cu    0.00362    0.00060    0.01966
 15 Cu   -0.00562    0.00161    0.01591
 16 Cu   -0.00115   -0.00086    0.04917
 17 Cu   -0.00069    0.00159    0.03724
 18 Cu    0.00120    0.00062    0.03843
 19 Cu   -0.00076    0.00043    0.04628
 20 Cu   -0.00944   -0.02433   -0.01992
 21 Cu   -0.00406   -0.01383   -0.00596
 22 Cu   -0.01210   -0.00264   -0.03319
 23 Cu    0.00128   -0.00286    0.00346
 24 Cu   -0.00137   -0.00155    0.00698
 25 Cu   -0.00003    0.00640    0.00008
 26 Cu   -0.00114   -0.00220    0.00929
 27 Cu   -0.00087   -0.00146    0.01630
 28 Cu   -0.00098    0.00555    0.02181
 29 Cu    0.00121    0.00204    0.01113
 30 Cu   -0.00084    0.00030    0.04907
 31 Cu   -0.00092    0.00097    0.03644
 32 Cu   -0.00822   -0.00532   -0.03493
 33 Cu   -0.00365   -0.00947   -0.04961
 34 Cu   -0.01071   -0.00459   -0.00673
 35 Cu   -0.00041    0.00728   -0.00319
 36 Cu   -0.00445    0.00096    0.01435
 37 Cu    0.01549   -0.01799   -0.11250
 38 Cu    0.00188    0.00051    0.04423
 39 Cu    0.00284    0.00018    0.04818
 40 Cu   -0.00538   -0.00879   -0.04608
 41 Cu    0.00686   -0.01230   -0.02859
 42 Cu    0.01017   -0.01081   -0.02645
 43 Cu    0.00152    0.00404    0.00250
 44 Cu    0.00155   -0.00150    0.00668
 45 Cu    0.00195    0.00460    0.01926
 46 Cu   -0.00004    0.00083    0.01002
 47 Cu    0.00010    0.00278    0.01857
 48 H     0.02009   -0.05739   -0.07977
 49 H     0.02760   -0.01006    0.49117
 50 H    -0.26160   -0.05918    0.01798
 51 H     0.00726   -0.05190   -0.00373
 52 H     0.00145   -0.03177   -0.01600
 53 H     0.02244    0.03313   -0.02472
 54 H     0.01784    0.01257   -0.02557
 55 H     0.07684   -0.02688   -0.09809
 56 H     0.05403    0.03010   -0.09108
 57 H    -0.00526    0.00743   -0.00150
 58 H    -0.00130    0.00715   -0.00887
 59 H     0.02138    0.00064   -0.02591
 60 H     0.00864    0.03611    0.00028
 61 H    -0.00531    0.01474   -0.01625
 62 H    -0.01021    0.01549   -0.01248
 63 H     0.01145   -0.00591   -0.02199
 64 H     0.01203    0.00150   -0.00509
 65 H     0.00743   -0.01263   -0.00756
 66 O    -0.03991   -0.05527   -0.06457
 67 O     0.01168   -0.08469   -0.00076
 68 O    -0.02340    0.02518   -0.00917
 69 O     0.14955    0.01335   -0.20513
 70 O    -0.01716    0.00403    0.00312
 71 O     0.01066    0.04902    0.00426
 72 O     0.01171    0.01433   -0.01208
 73 O     0.00316   -0.00625   -0.01107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159742    1.465906   14.192349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445455    3.684721   14.190331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733584    1.465841   14.199793    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018541    3.685603   14.200885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296228    4.407582   16.329756    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015392    2.187492   16.324189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725507    4.416225   16.289271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441332    2.184403   16.307122    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731603    5.919306   14.199576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018204    8.138049   14.200255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298424    5.908427   14.203392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582371    8.143282   14.191142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584931    6.641102   16.290586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295214    8.860068   16.322288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014932    6.639699   16.321959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299360    1.458704   14.200245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582296    3.690342   14.191134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156245    4.414871   16.282794    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580525    2.190502   16.294452    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161750    5.916054   14.190465    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445140    8.138243   14.191250    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725124    8.865697   16.291733    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438892    6.637602   16.312233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154611    8.866507   16.284284    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323644    1.733777   19.519483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308216    2.592867   18.284200    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387579    2.421131   19.896439    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035254    4.606894   19.660505    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195995    4.504814   18.573373    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779038    4.015926   19.634281    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386092    4.923148   18.516159    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797367    1.492850   20.190895    ( 0.0000,  0.0000,  0.0000)
  56 H      4.729515    3.114074   20.219638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350790    6.194069   19.667221    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353240    7.081304   18.549172    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110280    6.831974   20.093273    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036251    9.018607   19.666677    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192606    8.945695   18.569811    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785448    8.475341   19.691850    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398077    9.323642   18.517392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669878    5.902527   20.067224    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606681    7.617378   20.081721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446059    2.567483   19.352349    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048712    4.533273   19.582253    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329239    0.413864   19.538377    ( 0.0000,  0.0000,  0.0000)
  69 O      5.301948    2.318361   20.505129    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479993    7.030616   19.562554    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047526    8.935555   19.580808    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334287    4.850816   19.535047    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110053    6.768051   20.457998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:52  -5.11   +inf  -269.807175    2             
iter:   2  10:18:57  -4.91  -3.48  -269.806621    2             
iter:   3  10:20:03  -5.80  -3.55  -269.804175    2             
iter:   4  10:21:08  -6.20  -4.54  -269.804133    2             
iter:   5  10:22:13  -7.17  -4.76  -269.804151    2             
iter:   6  10:23:19  -7.39  -4.72  -269.804145    2             
iter:   7  10:24:24  -7.84  -5.08  -269.804139    2             

Converged after 7 iterations.

Dipole moment: (46.112493, -8.540722, 0.834488) |e|*Ang

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

Kinetic:       -619.594066
Potential:     +464.061693
External:        +0.000000
XC:            -124.955026
Entropy (-ST):   -0.521879
Local:          +10.944200
--------------------------
Free energy:   -270.065079
Extrapolated:  -269.804139

Fermi level: -1.63791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92004    0.23595
  0   296     -1.90137    0.23326
  0   297     -1.74316    0.18531
  0   298     -1.36040    0.01467

  1   295     -1.96041    0.24044
  1   296     -1.93718    0.23806
  1   297     -1.86280    0.22614
  1   298     -1.73045    0.17904


No gap

Forces in eV/Ang:
  0 Cu    0.00119   -0.00086    0.03606
  1 Cu    0.00154    0.00113    0.04384
  2 Cu    0.00184    0.00091    0.04410
  3 Cu    0.00136    0.00127    0.04635
  4 Cu    0.00745   -0.01366   -0.03109
  5 Cu    0.00917   -0.00869   -0.02327
  6 Cu   -0.01124   -0.01997   -0.02491
  7 Cu   -0.00554   -0.01568   -0.01398
  8 Cu    0.01303   -0.00759   -0.01540
  9 Cu    0.00283    0.00280    0.00661
 10 Cu   -0.00238    0.00167    0.00309
 11 Cu   -0.00216    0.00158    0.00480
 12 Cu   -0.00179    0.00360   -0.00185
 13 Cu    0.00322    0.00306    0.00903
 14 Cu    0.00366    0.00036    0.01913
 15 Cu   -0.00630    0.00224    0.01474
 16 Cu   -0.00100   -0.00065    0.04847
 17 Cu   -0.00066    0.00191    0.03672
 18 Cu    0.00124    0.00128    0.03723
 19 Cu   -0.00116    0.00099    0.04538
 20 Cu   -0.00949   -0.02417   -0.02034
 21 Cu   -0.00360   -0.01324   -0.00659
 22 Cu   -0.01217   -0.00192   -0.03406
 23 Cu    0.00130   -0.00266    0.00245
 24 Cu   -0.00150   -0.00128    0.00535
 25 Cu    0.00024    0.00595   -0.00139
 26 Cu   -0.00124   -0.00241    0.00676
 27 Cu   -0.00067   -0.00205    0.01562
 28 Cu   -0.00104    0.00641    0.02059
 29 Cu    0.00079    0.00191    0.01058
 30 Cu   -0.00114    0.00014    0.04830
 31 Cu   -0.00097    0.00066    0.03579
 32 Cu   -0.00815   -0.00585   -0.03590
 33 Cu   -0.00393   -0.00965   -0.05053
 34 Cu   -0.01016   -0.00398   -0.00692
 35 Cu   -0.00077    0.00718   -0.00285
 36 Cu   -0.00496   -0.00010    0.01209
 37 Cu    0.01558   -0.01739   -0.11227
 38 Cu    0.00168    0.00079    0.04345
 39 Cu    0.00322    0.00076    0.04719
 40 Cu   -0.00547   -0.00854   -0.04669
 41 Cu    0.00702   -0.01176   -0.02991
 42 Cu    0.00991   -0.01027   -0.02711
 43 Cu    0.00107    0.00386    0.00104
 44 Cu    0.00178   -0.00120    0.00495
 45 Cu    0.00215    0.00447    0.01870
 46 Cu    0.00023    0.00059    0.00910
 47 Cu   -0.00003    0.00359    0.01735
 48 H     0.02518   -0.06202   -0.07575
 49 H     0.02713   -0.00736    0.49439
 50 H    -0.26324   -0.06047    0.02009
 51 H     0.00634   -0.04869   -0.00303
 52 H     0.00237   -0.03148   -0.01312
 53 H     0.03684    0.04976   -0.02366
 54 H     0.01745    0.01400   -0.03247
 55 H     0.08105   -0.02351   -0.09775
 56 H     0.05584    0.03269   -0.09369
 57 H    -0.00246    0.00445   -0.00128
 58 H    -0.00227    0.00714   -0.00881
 59 H     0.01785   -0.00046   -0.02461
 60 H    -0.00168    0.03531    0.00243
 61 H    -0.00413    0.01433   -0.00754
 62 H    -0.00175    0.02803   -0.01348
 63 H     0.01168   -0.00577   -0.02353
 64 H     0.00933   -0.00208   -0.00785
 65 H     0.00516   -0.01094   -0.00813
 66 O    -0.04579   -0.03776   -0.07353
 67 O     0.01816   -0.07177   -0.00292
 68 O    -0.03970    0.00267    0.00037
 69 O     0.15728    0.00450   -0.21311
 70 O    -0.01843    0.01123    0.00181
 71 O     0.03557    0.03341   -0.00947
 72 O    -0.00710   -0.02545    0.01186
 73 O     0.01931   -0.00073   -0.00978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159860    1.465845   14.192188    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445387    3.684758   14.190575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733592    1.466033   14.199998    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018582    3.685625   14.201132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296361    4.407380   16.330075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015484    2.187571   16.324648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725526    4.416432   16.289229    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441320    2.184504   16.307291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731711    5.919302   14.199453    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018165    8.138054   14.200333    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298491    5.908399   14.203473    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582299    8.143403   14.191338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584879    6.641014   16.290508    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295137    8.860121   16.322578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015033    6.639644   16.321867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299154    1.458642   14.200049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582300    3.690414   14.190774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156182    4.414881   16.282840    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580521    2.190549   16.293700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161783    5.916086   14.190473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445187    8.138199   14.191176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725083    8.865882   16.291662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438920    6.637685   16.312089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154617    8.866528   16.284209    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323512    1.733318   19.518993    ( 0.0000,  0.0000,  0.0000)
  49 H      7.308127    2.592220   18.283606    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387634    2.421325   19.896159    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035205    4.606025   19.660353    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195803    4.504487   18.573082    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778283    4.016138   19.633336    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386428    4.923201   18.515787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797243    1.492908   20.191398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.729066    3.113941   20.220268    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350733    6.193879   19.667276    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353381    7.081326   18.549296    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110508    6.832032   20.093231    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036193    9.019137   19.666522    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192238    8.946047   18.569524    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785449    8.475312   19.691645    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398054    9.323519   18.517064    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669988    5.902528   20.067335    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606786    7.617247   20.081689    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446082    2.567231   19.351930    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048698    4.532676   19.581982    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329229    0.413872   19.538059    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302049    2.318503   20.505453    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479885    7.030491   19.562696    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047467    8.936077   19.580632    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333991    4.850802   19.534666    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110110    6.768007   20.457972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:21  -5.83   +inf  -269.804055    2             
iter:   2  10:28:27  -6.29  -4.12  -269.804092    2             
iter:   3  10:29:32  -7.13  -4.19  -269.803977    2             
iter:   4  10:30:38  -6.92  -4.61  -269.803997    2             
iter:   5  10:31:43  -7.92  -4.78  -269.803996    2             

Converged after 5 iterations.

Dipole moment: (46.114957, -8.606328, 0.834043) |e|*Ang

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

Kinetic:       -619.658511
Potential:     +464.117870
External:        +0.000000
XC:            -124.943413
Entropy (-ST):   -0.521864
Local:          +10.940990
--------------------------
Free energy:   -270.064928
Extrapolated:  -269.803996

Fermi level: -1.63801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92017    0.23596
  0   296     -1.90148    0.23326
  0   297     -1.74327    0.18532
  0   298     -1.36054    0.01468

  1   295     -1.96053    0.24044
  1   296     -1.93728    0.23806
  1   297     -1.86297    0.22615
  1   298     -1.73058    0.17905


No gap

Forces in eV/Ang:
  0 Cu    0.00119   -0.00078    0.03676
  1 Cu    0.00137    0.00125    0.04451
  2 Cu    0.00188    0.00090    0.04482
  3 Cu    0.00153    0.00138    0.04698
  4 Cu    0.00758   -0.01363   -0.02993
  5 Cu    0.00960   -0.00859   -0.02299
  6 Cu   -0.01174   -0.01998   -0.02469
  7 Cu   -0.00588   -0.01569   -0.01350
  8 Cu    0.01244   -0.00713   -0.01424
  9 Cu    0.00328    0.00265    0.00500
 10 Cu   -0.00257    0.00024    0.00211
 11 Cu   -0.00230    0.00144    0.00356
 12 Cu   -0.00282    0.00558   -0.00232
 13 Cu    0.00222    0.00227    0.00866
 14 Cu    0.00366   -0.00099    0.02120
 15 Cu   -0.00580    0.00149    0.01563
 16 Cu   -0.00115   -0.00062    0.04903
 17 Cu   -0.00069    0.00193    0.03726
 18 Cu    0.00126    0.00117    0.03795
 19 Cu   -0.00119    0.00088    0.04618
 20 Cu   -0.00971   -0.02404   -0.01953
 21 Cu   -0.00334   -0.01340   -0.00602
 22 Cu   -0.01221   -0.00186   -0.03407
 23 Cu    0.00051   -0.00236    0.00348
 24 Cu   -0.00126   -0.00147    0.00537
 25 Cu   -0.00032    0.00621   -0.00165
 26 Cu   -0.00086   -0.00316    0.00616
 27 Cu   -0.00021   -0.00091    0.01821
 28 Cu   -0.00070    0.00614    0.02035
 29 Cu    0.00015    0.00266    0.01225
 30 Cu   -0.00118    0.00010    0.04905
 31 Cu   -0.00097    0.00071    0.03633
 32 Cu   -0.00829   -0.00582   -0.03545
 33 Cu   -0.00354   -0.00958   -0.05039
 34 Cu   -0.00886   -0.00356   -0.00519
 35 Cu   -0.00066    0.00670   -0.00018
 36 Cu   -0.00451    0.00062    0.01280
 37 Cu    0.01542   -0.01810   -0.10689
 38 Cu    0.00182    0.00079    0.04397
 39 Cu    0.00327    0.00066    0.04799
 40 Cu   -0.00549   -0.00834   -0.04616
 41 Cu    0.00711   -0.01201   -0.02972
 42 Cu    0.00993   -0.01027   -0.02660
 43 Cu    0.00110    0.00401    0.00126
 44 Cu    0.00155   -0.00066    0.00599
 45 Cu    0.00241    0.00331    0.02098
 46 Cu    0.00016    0.00044    0.01096
 47 Cu    0.00017    0.00335    0.01859
 48 H     0.02440   -0.06163   -0.07605
 49 H     0.02666   -0.00816    0.49620
 50 H    -0.26145   -0.06095    0.01955
 51 H     0.00837   -0.05084   -0.00401
 52 H     0.00241   -0.03368   -0.01407
 53 H     0.03508    0.04994   -0.02526
 54 H     0.01762    0.01463   -0.03238
 55 H     0.08320   -0.02114   -0.09559
 56 H     0.05658    0.03374   -0.09289
 57 H    -0.00309    0.00416   -0.00167
 58 H    -0.00264    0.00698   -0.00874
 59 H     0.01806   -0.00112   -0.02498
 60 H    -0.00138    0.03705    0.00230
 61 H    -0.00443    0.01638   -0.00603
 62 H    -0.00050    0.02951   -0.01405
 63 H     0.01193   -0.00601   -0.02456
 64 H     0.00930   -0.00214   -0.00843
 65 H     0.00496   -0.01168   -0.00807
 66 O    -0.05473   -0.04272   -0.07267
 67 O     0.01003   -0.08529   -0.00070
 68 O    -0.04221    0.00006    0.00171
 69 O     0.14686   -0.00024   -0.20046
 70 O    -0.02223    0.01202    0.00018
 71 O     0.03265    0.04307   -0.01039
 72 O    -0.01152   -0.02074    0.00623
 73 O     0.01230   -0.00055   -0.01074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159980    1.465786   14.192014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445316    3.684803   14.190822    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733609    1.466247   14.200213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018640    3.685647   14.201408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296513    4.407163   16.330445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015585    2.187649   16.325175    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725556    4.416653   16.289194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441317    2.184618   16.307475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731828    5.919293   14.199306    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018128    8.138060   14.200413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298567    5.908356   14.203556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582213    8.143526   14.191540    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584826    6.640923   16.290445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295056    8.860175   16.322893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015146    6.639581   16.321772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.458586   14.199851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582302    3.690489   14.190396    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156117    4.414899   16.282867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580516    2.190594   16.292926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161816    5.916126   14.190472    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445239    8.138159   14.191084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725047    8.866070   16.291600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438956    6.637781   16.311929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154622    8.866550   16.284114    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323456    1.732704   19.518421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307961    2.591527   18.282943    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387736    2.421531   19.895852    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035134    4.604989   19.660176    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195575    4.504078   18.572759    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777553    4.016621   19.632193    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386828    4.923289   18.515243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797146    1.493015   20.192073    ( 0.0000,  0.0000,  0.0000)
  56 H      4.728492    3.113831   20.221066    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350702    6.193605   19.667347    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353532    7.081348   18.549451    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110738    6.832079   20.093197    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036001    9.019796   19.666373    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191805    8.946481   18.569282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785575    8.475436   19.691377    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398007    9.323396   18.516653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670087    5.902494   20.067432    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606880    7.617104   20.081636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446011    2.567097   19.351414    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048669    4.531921   19.581644    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329037    0.413674   19.537776    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302172    2.318595   20.505878    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479705    7.030434   19.562834    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047583    8.936628   19.580305    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333434    4.850497   19.534341    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110222    6.767999   20.457927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:50  -5.43   +inf  -269.804697    2             
iter:   2  10:37:56  -5.39  -3.69  -269.804638    2             
iter:   3  10:39:01  -6.24  -3.78  -269.803798    2             
iter:   4  10:40:06  -6.36  -4.46  -269.803837    2             
iter:   5  10:41:11  -7.56  -4.72  -269.803833    2             

Converged after 5 iterations.

Dipole moment: (46.116938, -8.684219, 0.833023) |e|*Ang

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

Kinetic:       -619.740210
Potential:     +464.187714
External:        +0.000000
XC:            -124.932038
Entropy (-ST):   -0.521839
Local:          +10.941621
--------------------------
Free energy:   -270.064752
Extrapolated:  -269.803833

Fermi level: -1.63846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92065    0.23596
  0   296     -1.90192    0.23326
  0   297     -1.74373    0.18533
  0   298     -1.36103    0.01468

  1   295     -1.96100    0.24045
  1   296     -1.93773    0.23806
  1   297     -1.86351    0.22617
  1   298     -1.73106    0.17907


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00066    0.03767
  1 Cu    0.00111    0.00141    0.04542
  2 Cu    0.00192    0.00078    0.04568
  3 Cu    0.00181    0.00150    0.04791
  4 Cu    0.00768   -0.01343   -0.02837
  5 Cu    0.01043   -0.00843   -0.02239
  6 Cu   -0.01317   -0.01987   -0.02431
  7 Cu   -0.00665   -0.01577   -0.01265
  8 Cu    0.01248   -0.00724   -0.01276
  9 Cu    0.00458    0.00245    0.00422
 10 Cu   -0.00254   -0.00052    0.00201
 11 Cu   -0.00316    0.00118    0.00302
 12 Cu   -0.00351    0.00717   -0.00295
 13 Cu    0.00138    0.00179    0.00744
 14 Cu    0.00303   -0.00135    0.02248
 15 Cu   -0.00609    0.00085    0.01615
 16 Cu   -0.00142   -0.00054    0.04964
 17 Cu   -0.00076    0.00201    0.03823
 18 Cu    0.00132    0.00106    0.03913
 19 Cu   -0.00119    0.00081    0.04713
 20 Cu   -0.00965   -0.02395   -0.01840
 21 Cu   -0.00342   -0.01378   -0.00521
 22 Cu   -0.01236   -0.00100   -0.03396
 23 Cu    0.00012   -0.00241    0.00465
 24 Cu   -0.00098   -0.00128    0.00610
 25 Cu   -0.00071    0.00695   -0.00147
 26 Cu   -0.00074   -0.00390    0.00621
 27 Cu    0.00078    0.00039    0.02022
 28 Cu    0.00011    0.00577    0.01999
 29 Cu   -0.00081    0.00338    0.01368
 30 Cu   -0.00125   -0.00004    0.04996
 31 Cu   -0.00099    0.00070    0.03677
 32 Cu   -0.00843   -0.00665   -0.03489
 33 Cu   -0.00221   -0.00952   -0.05026
 34 Cu   -0.00872   -0.00379   -0.00339
 35 Cu   -0.00082    0.00645    0.00229
 36 Cu   -0.00356    0.00138    0.01359
 37 Cu    0.01618   -0.01935   -0.10331
 38 Cu    0.00203    0.00081    0.04455
 39 Cu    0.00334    0.00060    0.04885
 40 Cu   -0.00595   -0.00814   -0.04537
 41 Cu    0.00743   -0.01189   -0.02942
 42 Cu    0.01034   -0.01068   -0.02599
 43 Cu    0.00110    0.00470    0.00200
 44 Cu    0.00141   -0.00012    0.00742
 45 Cu    0.00181    0.00218    0.02224
 46 Cu    0.00001    0.00070    0.01307
 47 Cu    0.00040    0.00308    0.01997
 48 H     0.01876   -0.05316   -0.07606
 49 H     0.02552   -0.00659    0.49962
 50 H    -0.26057   -0.06131    0.01889
 51 H     0.01100   -0.05091   -0.00419
 52 H     0.00339   -0.03495   -0.01554
 53 H     0.02281    0.03057   -0.02196
 54 H     0.01607    0.01373   -0.02403
 55 H     0.08590   -0.02119   -0.09541
 56 H     0.06154    0.03166   -0.09275
 57 H    -0.00707    0.00880   -0.00248
 58 H    -0.00375    0.00733   -0.00968
 59 H     0.01898   -0.00128   -0.02592
 60 H     0.00943    0.03577    0.00169
 61 H    -0.00161    0.01711   -0.01010
 62 H    -0.00790    0.01785   -0.01133
 63 H     0.01117   -0.00724   -0.02175
 64 H     0.01003   -0.00092   -0.00881
 65 H     0.00495   -0.01089   -0.00894
 66 O    -0.05820   -0.04804   -0.07756
 67 O     0.00488   -0.08340    0.00200
 68 O    -0.04036    0.00412    0.00019
 69 O     0.14157   -0.00427   -0.19775
 70 O    -0.01992    0.00845   -0.00189
 71 O     0.02697    0.04004   -0.01090
 72 O    -0.00552   -0.01247    0.00235
 73 O     0.01187   -0.00132   -0.01077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160103    1.465731   14.191844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445257    3.684857   14.191062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733641    1.466485   14.200441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018713    3.685663   14.201720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296689    4.406941   16.330890    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015688    2.187713   16.325790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725599    4.416888   16.289183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441325    2.184740   16.307680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731951    5.919274   14.199136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018098    8.138069   14.200505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298651    5.908297   14.203648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582108    8.143641   14.191751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584788    6.640841   16.290430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294980    8.860223   16.323232    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015262    6.639510   16.321687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298700    1.458536   14.199678    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582298    3.690562   14.190027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156069    4.414938   16.282871    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580524    2.190618   16.292190    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161846    5.916188   14.190468    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445297    8.138132   14.190984    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725011    8.866241   16.291565    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439004    6.637898   16.311768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154629    8.866570   16.284002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323454    1.731992   19.517703    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307647    2.590823   18.282232    ( 0.0000,  0.0000,  0.0000)
  50 H      6.387928    2.421758   19.895505    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035074    4.603707   19.659959    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195306    4.503537   18.572363    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776700    4.017238   19.630808    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387300    4.923411   18.514557    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797135    1.493199   20.193034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.727775    3.113737   20.222139    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350661    6.193276   19.667430    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353684    7.081372   18.549643    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110978    6.832108   20.093168    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035767    9.020632   19.666228    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191314    8.947038   18.569047    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785786    8.475625   19.691054    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397903    9.323265   18.516163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670181    5.902424   20.067502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606956    7.616952   20.081538    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445786    2.567076   19.350711    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048549    4.530958   19.581242    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328595    0.413228   19.537531    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302270    2.318549   20.506465    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479453    7.030431   19.562940    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047890    8.937179   19.579738    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332575    4.849874   19.534047    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110408    6.768036   20.457858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:19  -4.93   +inf  -269.807647    2             
iter:   2  10:47:24  -4.77  -3.39  -269.806857    2             
iter:   3  10:48:30  -5.62  -3.48  -269.803492    2             
iter:   4  10:49:35  -5.88  -4.26  -269.803487    2             
iter:   5  10:50:40  -6.82  -4.53  -269.803508    2             
iter:   6  10:51:46  -6.99  -4.44  -269.803460    2             
iter:   7  10:52:51  -6.96  -4.82  -269.803452    2             
iter:   8  10:53:56  -7.77  -5.01  -269.803445    2             

Converged after 8 iterations.

Dipole moment: (46.115352, -8.771437, 0.834483) |e|*Ang

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

Kinetic:       -619.601943
Potential:     +464.060325
External:        +0.000000
XC:            -124.946481
Entropy (-ST):   -0.521878
Local:          +10.945593
--------------------------
Free energy:   -270.064384
Extrapolated:  -269.803445

Fermi level: -1.63814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92024    0.23595
  0   296     -1.90169    0.23328
  0   297     -1.74350    0.18537
  0   298     -1.36062    0.01467

  1   295     -1.96062    0.24044
  1   296     -1.93741    0.23806
  1   297     -1.86283    0.22610
  1   298     -1.73064    0.17902


No gap

Forces in eV/Ang:
  0 Cu    0.00125   -0.00113    0.03551
  1 Cu    0.00182    0.00080    0.04330
  2 Cu    0.00179    0.00101    0.04355
  3 Cu    0.00114    0.00101    0.04583
  4 Cu    0.00739   -0.01331   -0.02941
  5 Cu    0.00985   -0.00890   -0.02361
  6 Cu   -0.01138   -0.01999   -0.02628
  7 Cu   -0.00642   -0.01631   -0.01453
  8 Cu    0.01141   -0.00630   -0.01502
  9 Cu    0.00309    0.00285    0.00262
 10 Cu   -0.00292   -0.00124    0.00095
 11 Cu   -0.00181    0.00165    0.00230
 12 Cu   -0.00366    0.00700   -0.00847
 13 Cu    0.00139    0.00297    0.00291
 14 Cu    0.00316   -0.00194    0.01880
 15 Cu   -0.00605    0.00148    0.01245
 16 Cu   -0.00077   -0.00073    0.04823
 17 Cu   -0.00060    0.00196    0.03613
 18 Cu    0.00128    0.00151    0.03638
 19 Cu   -0.00126    0.00116    0.04478
 20 Cu   -0.00953   -0.02390   -0.01932
 21 Cu   -0.00256   -0.01350   -0.00655
 22 Cu   -0.01197   -0.00137   -0.03554
 23 Cu   -0.00025   -0.00193    0.00371
 24 Cu   -0.00153   -0.00126    0.00447
 25 Cu   -0.00028    0.00607   -0.00265
 26 Cu   -0.00031   -0.00386    0.00324
 27 Cu    0.00068   -0.00125    0.01513
 28 Cu   -0.00007    0.00677    0.01432
 29 Cu   -0.00033    0.00255    0.00908
 30 Cu   -0.00115    0.00030    0.04783
 31 Cu   -0.00101    0.00059    0.03580
 32 Cu   -0.00812   -0.00585   -0.03649
 33 Cu   -0.00375   -0.00967   -0.05170
 34 Cu   -0.00711   -0.00288   -0.00435
 35 Cu   -0.00046    0.00638    0.00172
 36 Cu   -0.00363    0.00089    0.00898
 37 Cu    0.01624   -0.01876   -0.10835
 38 Cu    0.00141    0.00082    0.04309
 39 Cu    0.00326    0.00099    0.04665
 40 Cu   -0.00585   -0.00799   -0.04631
 41 Cu    0.00722   -0.01154   -0.03087
 42 Cu    0.00924   -0.01035   -0.02696
 43 Cu    0.00096    0.00398   -0.00001
 44 Cu    0.00160   -0.00008    0.00505
 45 Cu    0.00179    0.00290    0.01577
 46 Cu   -0.00013   -0.00081    0.00870
 47 Cu    0.00042    0.00467    0.01564
 48 H     0.00773   -0.03517   -0.07520
 49 H     0.02378   -0.00317    0.50143
 50 H    -0.26162   -0.06244    0.01848
 51 H     0.01139   -0.04651   -0.00336
 52 H     0.00512   -0.03485   -0.01685
 53 H     0.00238   -0.00725   -0.01480
 54 H     0.01366    0.01347   -0.00856
 55 H     0.08542   -0.02733   -0.10044
 56 H     0.07254    0.02453   -0.09419
 57 H    -0.01342    0.01807   -0.00396
 58 H    -0.00573    0.00713   -0.01405
 59 H     0.02079   -0.00144   -0.02787
 60 H     0.03110    0.03063    0.00139
 61 H     0.00342    0.01623   -0.02253
 62 H    -0.02486   -0.00840   -0.00581
 63 H     0.01087   -0.00770   -0.01479
 64 H     0.01167    0.00269   -0.00804
 65 H     0.00470   -0.00941   -0.01018
 66 O    -0.03874   -0.07040   -0.07181
 67 O     0.00553   -0.06530    0.01099
 68 O    -0.01301    0.04509   -0.01409
 69 O     0.14606    0.01390   -0.20433
 70 O    -0.00430   -0.00807    0.00783
 71 O    -0.00761    0.02758    0.01549
 72 O     0.03662    0.03701   -0.01766
 73 O     0.00971   -0.00863   -0.00994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160210    1.465694   14.191651    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445189    3.684924   14.191268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733687    1.466737   14.200665    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018821    3.685681   14.202059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296890    4.406709   16.331340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015794    2.187774   16.326430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725659    4.417125   16.289139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441349    2.184877   16.307848    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732075    5.919250   14.198926    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018068    8.138079   14.200583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298750    5.908204   14.203733    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581989    8.143746   14.191927    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584764    6.640743   16.290393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294910    8.860272   16.323511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015390    6.639417   16.321545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298477    1.458508   14.199522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582295    3.690629   14.189662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156041    4.414992   16.282785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580544    2.190629   16.291447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161873    5.916261   14.190432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445364    8.138119   14.190840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724977    8.866401   16.291466    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439063    6.638015   16.311542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154640    8.866608   16.283809    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323363    1.731459   19.516830    ( 0.0000,  0.0000,  0.0000)
  49 H      7.307151    2.590196   18.281490    ( 0.0000,  0.0000,  0.0000)
  50 H      6.388202    2.422000   19.895120    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035033    4.602252   19.659714    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195021    4.502875   18.571874    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775462    4.017465   19.629302    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387804    4.923559   18.513947    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797208    1.493376   20.194232    ( 0.0000,  0.0000,  0.0000)
  56 H      4.727047    3.113563   20.223484    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350528    6.193026   19.667506    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353808    7.081395   18.549810    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111251    6.832117   20.093122    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035795    9.021567   19.666084    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190836    8.947690   18.568648    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785847    8.475516   19.690759    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397724    9.323135   18.515693    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670293    5.902367   20.067556    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607008    7.616813   20.081372    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445721    2.566862   19.349930    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048350    4.530047   19.580900    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328280    0.413101   19.537139    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302412    2.318613   20.507099    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479350    7.030254   19.563151    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047918    8.937555   19.579293    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332009    4.849624   19.533513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110632    6.768016   20.457776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:49  -5.37   +inf  -269.803540    3             
iter:   2  10:56:54  -5.83  -3.87  -269.803255    2             
iter:   3  10:58:00  -6.58  -3.98  -269.803055    2             
iter:   4  10:59:05  -6.15  -4.40  -269.803017    2             
iter:   5  11:00:10  -7.04  -4.60  -269.802989    2             
iter:   6  11:01:16  -7.24  -4.63  -269.802981    2             
iter:   7  11:02:21  -6.88  -4.91  -269.802997    2             
iter:   8  11:03:26  -7.70  -5.04  -269.803008    2             

Converged after 8 iterations.

Dipole moment: (46.114997, -8.840319, 0.833323) |e|*Ang

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

Kinetic:       -619.709330
Potential:     +464.155459
External:        +0.000000
XC:            -124.933314
Entropy (-ST):   -0.521839
Local:          +10.945096
--------------------------
Free energy:   -270.063927
Extrapolated:  -269.803008

Fermi level: -1.63869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92082    0.23596
  0   296     -1.90222    0.23327
  0   297     -1.74405    0.18537
  0   298     -1.36125    0.01468

  1   295     -1.96121    0.24044
  1   296     -1.93794    0.23806
  1   297     -1.86345    0.22611
  1   298     -1.73126    0.17905


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00070    0.03676
  1 Cu    0.00148    0.00137    0.04464
  2 Cu    0.00164    0.00078    0.04482
  3 Cu    0.00128    0.00144    0.04720
  4 Cu    0.00760   -0.01280   -0.02684
  5 Cu    0.01093   -0.00797   -0.02328
  6 Cu   -0.01409   -0.01956   -0.02531
  7 Cu   -0.00735   -0.01580   -0.01325
  8 Cu    0.01185   -0.00616   -0.01310
  9 Cu    0.00546    0.00214    0.00156
 10 Cu   -0.00265   -0.00045    0.00011
 11 Cu   -0.00351    0.00092    0.00101
 12 Cu   -0.00396    0.00803   -0.00826
 13 Cu    0.00127    0.00258    0.00190
 14 Cu    0.00275   -0.00288    0.02097
 15 Cu   -0.00711    0.00129    0.01351
 16 Cu   -0.00098   -0.00061    0.04888
 17 Cu   -0.00059    0.00206    0.03761
 18 Cu    0.00121    0.00108    0.03853
 19 Cu   -0.00095    0.00093    0.04629
 20 Cu   -0.00877   -0.02402   -0.01812
 21 Cu   -0.00274   -0.01470   -0.00535
 22 Cu   -0.01228   -0.00005   -0.03548
 23 Cu   -0.00032   -0.00318    0.00469
 24 Cu   -0.00017   -0.00085    0.00451
 25 Cu   -0.00044    0.00676   -0.00299
 26 Cu   -0.00036   -0.00457    0.00336
 27 Cu    0.00149    0.00070    0.01815
 28 Cu    0.00127    0.00633    0.01578
 29 Cu   -0.00100    0.00341    0.01202
 30 Cu   -0.00083   -0.00005    0.04913
 31 Cu   -0.00085    0.00064    0.03575
 32 Cu   -0.00835   -0.00730   -0.03593
 33 Cu   -0.00120   -0.00931   -0.05166
 34 Cu   -0.00762   -0.00281   -0.00264
 35 Cu   -0.00083    0.00620    0.00454
 36 Cu   -0.00317    0.00104    0.01157
 37 Cu    0.01706   -0.01976   -0.10488
 38 Cu    0.00171    0.00074    0.04379
 39 Cu    0.00293    0.00071    0.04797
 40 Cu   -0.00724   -0.00795   -0.04595
 41 Cu    0.00774   -0.01153   -0.03114
 42 Cu    0.00992   -0.01153   -0.02651
 43 Cu    0.00049    0.00433    0.00059
 44 Cu    0.00061    0.00073    0.00649
 45 Cu    0.00141    0.00211    0.01867
 46 Cu   -0.00048   -0.00031    0.01214
 47 Cu   -0.00003    0.00428    0.01947
 48 H     0.00496   -0.03042   -0.07380
 49 H     0.02311   -0.00171    0.50148
 50 H    -0.26134   -0.06301    0.01812
 51 H     0.00743   -0.04399   -0.00282
 52 H     0.00526   -0.03560   -0.01230
 53 H     0.00120   -0.01232   -0.01363
 54 H     0.01230    0.01363   -0.00268
 55 H     0.08428   -0.03299   -0.10397
 56 H     0.07858    0.02245   -0.09597
 57 H    -0.01292    0.01749   -0.00417
 58 H    -0.00625    0.00701   -0.01301
 59 H     0.02265   -0.00159   -0.02933
 60 H     0.03485    0.02792    0.00163
 61 H     0.00572    0.01596   -0.02509
 62 H    -0.02866   -0.01397   -0.00478
 63 H     0.01064   -0.00877   -0.01235
 64 H     0.01330    0.00552   -0.00732
 65 H     0.00584   -0.01017   -0.01044
 66 O    -0.03836   -0.07492   -0.06939
 67 O     0.01051   -0.06243    0.00865
 68 O    -0.00710    0.05417   -0.01920
 69 O     0.14880    0.02230   -0.19840
 70 O    -0.00279   -0.00670    0.00412
 71 O    -0.01415    0.02519    0.02174
 72 O     0.04388    0.04364   -0.02455
 73 O     0.00299   -0.01107   -0.01166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160302    1.465683   14.191468    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445152    3.684996   14.191414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733755    1.467019   14.200868    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018946    3.685685   14.202411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297118    4.406479   16.331806    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015905    2.187818   16.327087    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725737    4.417347   16.289089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441380    2.185022   16.307978    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732199    5.919199   14.198682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018061    8.138097   14.200643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298865    5.908079   14.203804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581854    8.143825   14.192060    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584773    6.640655   16.290377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294870    8.860309   16.323734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015520    6.639306   16.321380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298265    1.458508   14.199420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582287    3.690680   14.189355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156051    4.415065   16.282627    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580596    2.190605   16.290773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161885    5.916353   14.190364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445425    8.138137   14.190666    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724941    8.866528   16.291334    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439131    6.638138   16.311292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154652    8.866658   16.283579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323143    1.731241   19.515766    ( 0.0000,  0.0000,  0.0000)
  49 H      7.306410    2.589733   18.280724    ( 0.0000,  0.0000,  0.0000)
  50 H      6.388577    2.422260   19.894694    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034952    4.600641   19.659445    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194716    4.502066   18.571345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773768    4.017146   19.627692    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388324    4.923734   18.513526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797372    1.493440   20.195664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.726389    3.113261   20.225141    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350301    6.192868   19.667572    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353891    7.081416   18.549967    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111590    6.832101   20.093037    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036207    9.022571   19.665947    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190412    8.948436   18.568010    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785666    8.474961   19.690517    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397439    9.323002   18.515295    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670454    5.902373   20.067601    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607051    7.616678   20.081117    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445892    2.566355   19.349119    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048144    4.529245   19.580592    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328217    0.413508   19.536495    ( 0.0000,  0.0000,  0.0000)
  69 O      5.302674    2.318969   20.507851    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479453    7.029896   19.563426    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047510    8.937679   19.579091    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331929    4.849940   19.532580    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110787    6.767888   20.457650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:18  -5.16   +inf  -269.803111    3             
iter:   2  11:06:24  -5.74  -3.81  -269.802970    2             
iter:   3  11:07:29  -6.44  -3.90  -269.802557    2             
iter:   4  11:08:35  -5.44  -4.28  -269.802679    2             
iter:   5  11:09:40  -6.66  -4.41  -269.802524    2             
iter:   6  11:10:45  -6.53  -4.54  -269.802488    2             
iter:   7  11:11:51  -7.14  -4.86  -269.802489    2             
iter:   8  11:12:56  -7.85  -5.00  -269.802482    2             

Converged after 8 iterations.

Dipole moment: (46.114803, -8.875820, 0.834165) |e|*Ang

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

Kinetic:       -619.631859
Potential:     +464.081765
External:        +0.000000
XC:            -124.935210
Entropy (-ST):   -0.521869
Local:          +10.943755
--------------------------
Free energy:   -270.063417
Extrapolated:  -269.802482

Fermi level: -1.63843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92057    0.23596
  0   296     -1.90203    0.23329
  0   297     -1.74384    0.18539
  0   298     -1.36093    0.01467

  1   295     -1.96095    0.24044
  1   296     -1.93769    0.23806
  1   297     -1.86299    0.22607
  1   298     -1.73096    0.17903


No gap

Forces in eV/Ang:
  0 Cu    0.00135   -0.00110    0.03541
  1 Cu    0.00167    0.00091    0.04339
  2 Cu    0.00195    0.00111    0.04347
  3 Cu    0.00136    0.00117    0.04576
  4 Cu    0.00769   -0.01282   -0.02784
  5 Cu    0.01084   -0.00846   -0.02370
  6 Cu   -0.01237   -0.01987   -0.02686
  7 Cu   -0.00727   -0.01635   -0.01445
  8 Cu    0.01118   -0.00593   -0.01418
  9 Cu    0.00406    0.00268    0.00058
 10 Cu   -0.00342   -0.00320   -0.00048
 11 Cu   -0.00272    0.00157   -0.00024
 12 Cu   -0.00481    0.00874   -0.01090
 13 Cu    0.00044    0.00247    0.00033
 14 Cu    0.00324   -0.00375    0.01929
 15 Cu   -0.00558    0.00133    0.01057
 16 Cu   -0.00099   -0.00083    0.04829
 17 Cu   -0.00064    0.00176    0.03597
 18 Cu    0.00137    0.00146    0.03629
 19 Cu   -0.00143    0.00099    0.04471
 20 Cu   -0.00982   -0.02396   -0.01846
 21 Cu   -0.00214   -0.01425   -0.00649
 22 Cu   -0.01203   -0.00101   -0.03664
 23 Cu   -0.00107   -0.00135    0.00541
 24 Cu   -0.00174   -0.00138    0.00378
 25 Cu   -0.00121    0.00695   -0.00329
 26 Cu    0.00061   -0.00442    0.00171
 27 Cu    0.00078    0.00050    0.01571
 28 Cu   -0.00002    0.00644    0.01389
 29 Cu   -0.00083    0.00392    0.00982
 30 Cu   -0.00141    0.00041    0.04782
 31 Cu   -0.00111    0.00077    0.03582
 32 Cu   -0.00838   -0.00589   -0.03663
 33 Cu   -0.00298   -0.00952   -0.05257
 34 Cu   -0.00576   -0.00284   -0.00327
 35 Cu   -0.00004    0.00606    0.00447
 36 Cu   -0.00357    0.00006    0.00787
 37 Cu    0.01609   -0.01851   -0.10597
 38 Cu    0.00153    0.00076    0.04305
 39 Cu    0.00347    0.00082    0.04647
 40 Cu   -0.00614   -0.00770   -0.04609
 41 Cu    0.00761   -0.01144   -0.03162
 42 Cu    0.00926   -0.01075   -0.02725
 43 Cu    0.00130    0.00392    0.00003
 44 Cu    0.00150    0.00064    0.00596
 45 Cu    0.00285    0.00225    0.01653
 46 Cu    0.00003   -0.00070    0.00757
 47 Cu    0.00023    0.00406    0.01589
 48 H     0.01514   -0.04404   -0.07002
 49 H     0.02359   -0.00139    0.49952
 50 H    -0.26099   -0.06284    0.01917
 51 H     0.00341   -0.04116   -0.00267
 52 H     0.00510   -0.03670   -0.00547
 53 H     0.02943    0.02680   -0.01835
 54 H     0.01314    0.01630   -0.01665
 55 H     0.08747   -0.03003   -0.10365
 56 H     0.07823    0.02961   -0.10089
 57 H    -0.00392    0.00631   -0.00352
 58 H    -0.00595    0.00624   -0.01006
 59 H     0.02093   -0.00258   -0.02884
 60 H     0.01182    0.02750    0.00395
 61 H     0.00473    0.01584   -0.01222
 62 H    -0.01153    0.01301   -0.00950
 63 H     0.01195   -0.00864   -0.01942
 64 H     0.01227    0.00368   -0.00888
 65 H     0.00633   -0.01250   -0.00971
 66 O    -0.05523   -0.05461   -0.06458
 67 O     0.01543   -0.06458    0.00643
 68 O    -0.02749    0.02351   -0.00359
 69 O     0.15156    0.00838   -0.18986
 70 O    -0.01189    0.01015    0.00078
 71 O     0.01452    0.02605    0.01145
 72 O     0.01437   -0.00174   -0.00239
 73 O     0.00316   -0.00568   -0.01298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160357    1.465711   14.191281    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445127    3.685084   14.191451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733840    1.467278   14.201025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019111    3.685684   14.202750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297368    4.406264   16.332246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016009    2.187830   16.327740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725853    4.417526   16.288993    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441457    2.185175   16.307987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732305    5.919150   14.198406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018050    8.138113   14.200659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298982    5.907911   14.203849    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581718    8.143869   14.192097    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584812    6.640573   16.290341    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294844    8.860326   16.323837    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015657    6.639175   16.321133    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298112    1.458546   14.199384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582292    3.690703   14.189131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156109    4.415142   16.282292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580671    2.190554   16.290189    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161896    5.916462   14.190238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445501    8.138195   14.190438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724936    8.866607   16.291112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439228    6.638260   16.310907    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154672    8.866719   16.283223    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323019    1.731140   19.514497    ( 0.0000,  0.0000,  0.0000)
  49 H      7.305351    2.589553   18.279907    ( 0.0000,  0.0000,  0.0000)
  50 H      6.389086    2.422554   19.894240    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034733    4.598898   19.659144    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194385    4.501047   18.570912    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772131    4.016968   19.625869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388880    4.923997   18.513050    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797740    1.493390   20.197416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725804    3.112945   20.227120    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350162    6.192597   19.667639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353929    7.081418   18.550180    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111975    6.832030   20.092917    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036633    9.023655   19.665870    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190041    8.949280   18.567332    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785536    8.474417   19.690249    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397025    9.322885   18.514847    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670661    5.902421   20.067597    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607089    7.616498   20.080752    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446019    2.565943   19.348397    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048043    4.528530   19.580277    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328046    0.413949   19.535862    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303182    2.319443   20.508910    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479629    7.029669   19.563709    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047162    8.937498   19.578987    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331860    4.850023   19.531607    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110844    6.767732   20.457436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:33  -5.19   +inf  -269.802306    3             
iter:   2  11:18:38  -5.88  -3.87  -269.801960    2             
iter:   3  11:19:43  -6.59  -3.97  -269.801774    2             
iter:   4  11:20:48  -5.52  -4.30  -269.801789    3             
iter:   5  11:21:54  -6.78  -4.44  -269.801699    2             
iter:   6  11:22:59  -6.44  -4.64  -269.801684    2             
iter:   7  11:24:05  -6.90  -4.79  -269.801676    1             
iter:   8  11:25:10  -7.84  -4.92  -269.801677    2             

Converged after 8 iterations.

Dipole moment: (46.112563, -8.886667, 0.833250) |e|*Ang

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

Kinetic:       -619.763702
Potential:     +464.194164
External:        +0.000000
XC:            -124.915316
Entropy (-ST):   -0.521861
Local:          +10.944107
--------------------------
Free energy:   -270.062608
Extrapolated:  -269.801677

Fermi level: -1.63905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92137    0.23598
  0   296     -1.90264    0.23328
  0   297     -1.74445    0.18538
  0   298     -1.36157    0.01467

  1   295     -1.96168    0.24045
  1   296     -1.93832    0.23806
  1   297     -1.86360    0.22606
  1   298     -1.73166    0.17907


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00076    0.03544
  1 Cu    0.00167    0.00101    0.04325
  2 Cu    0.00161    0.00078    0.04361
  3 Cu    0.00102    0.00108    0.04585
  4 Cu    0.00792   -0.01267   -0.02599
  5 Cu    0.01153   -0.00784   -0.02431
  6 Cu   -0.01481   -0.01974   -0.02603
  7 Cu   -0.00782   -0.01615   -0.01370
  8 Cu    0.01174   -0.00622   -0.01186
  9 Cu    0.00632    0.00177    0.00094
 10 Cu   -0.00307   -0.00235   -0.00070
 11 Cu   -0.00441    0.00072   -0.00058
 12 Cu   -0.00466    0.00939   -0.01066
 13 Cu    0.00093    0.00247   -0.00024
 14 Cu    0.00250   -0.00444    0.02104
 15 Cu   -0.00702    0.00123    0.01222
 16 Cu   -0.00080   -0.00064    0.04747
 17 Cu   -0.00051    0.00236    0.03641
 18 Cu    0.00116    0.00115    0.03726
 19 Cu   -0.00094    0.00127    0.04506
 20 Cu   -0.00872   -0.02385   -0.01834
 21 Cu   -0.00210   -0.01509   -0.00584
 22 Cu   -0.01224    0.00062   -0.03712
 23 Cu   -0.00083   -0.00241    0.00712
 24 Cu    0.00008   -0.00109    0.00411
 25 Cu   -0.00118    0.00814   -0.00276
 26 Cu    0.00055   -0.00479    0.00271
 27 Cu    0.00154    0.00208    0.01861
 28 Cu    0.00147    0.00596    0.01545
 29 Cu   -0.00127    0.00451    0.01246
 30 Cu   -0.00075   -0.00007    0.04789
 31 Cu   -0.00079    0.00033    0.03423
 32 Cu   -0.00852   -0.00779   -0.03680
 33 Cu   -0.00063   -0.00943   -0.05319
 34 Cu   -0.00650   -0.00333   -0.00164
 35 Cu   -0.00051    0.00599    0.00715
 36 Cu   -0.00349    0.00017    0.01021
 37 Cu    0.01666   -0.01875   -0.10170
 38 Cu    0.00157    0.00073    0.04237
 39 Cu    0.00286    0.00105    0.04671
 40 Cu   -0.00777   -0.00727   -0.04699
 41 Cu    0.00806   -0.01106   -0.03289
 42 Cu    0.00963   -0.01148   -0.02777
 43 Cu    0.00059    0.00439    0.00132
 44 Cu    0.00016    0.00119    0.00780
 45 Cu    0.00233    0.00187    0.02079
 46 Cu   -0.00054   -0.00050    0.01151
 47 Cu   -0.00027    0.00333    0.01898
 48 H     0.02456   -0.05783   -0.06577
 49 H     0.02568   -0.00173    0.50084
 50 H    -0.25985   -0.06241    0.02150
 51 H     0.00669   -0.03738   -0.00268
 52 H     0.00597   -0.03716   -0.00066
 53 H     0.05169    0.05493   -0.02034
 54 H     0.01397    0.01906   -0.02962
 55 H     0.09408   -0.02087   -0.10126
 56 H     0.07863    0.03686   -0.10677
 57 H     0.00186    0.00087   -0.00391
 58 H    -0.00537    0.00567   -0.00767
 59 H     0.01649   -0.00334   -0.02714
 60 H    -0.00948    0.02588    0.00606
 61 H     0.00321    0.01481    0.00606
 62 H     0.00413    0.03832   -0.01319
 63 H     0.01358   -0.00828   -0.02490
 64 H     0.00923   -0.00068   -0.01184
 65 H     0.00524   -0.01371   -0.00940
 66 O    -0.07261   -0.03488   -0.07096
 67 O     0.01178   -0.06504    0.00372
 68 O    -0.04509   -0.00659    0.00627
 69 O     0.14957   -0.01381   -0.18240
 70 O    -0.01798    0.01870   -0.00560
 71 O     0.04321    0.02945   -0.00883
 72 O    -0.00939   -0.03767    0.01593
 73 O     0.01022    0.00103   -0.01244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160382    1.465776   14.191151    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445171    3.685167   14.191375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733956    1.467528   14.201127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019283    3.685653   14.203068    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297648    4.406079   16.332674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016120    2.187800   16.328382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725997    4.417638   16.288887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441554    2.185328   16.307898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732397    5.919078   14.198137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018079    8.138131   14.200634    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299104    5.907721   14.203878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581581    8.143863   14.192053    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584906    6.640532   16.290354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294873    8.860301   16.323844    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015793    6.639034   16.320860    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298011    1.458611   14.199468    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582301    3.690689   14.189069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156228    4.415226   16.281822    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580785    2.190464   16.289815    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161890    5.916600   14.190080    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445559    8.138311   14.190195    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724955    8.866617   16.290892    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439345    6.638383   16.310469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154693    8.866767   16.282807    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323267    1.730826   19.513083    ( 0.0000,  0.0000,  0.0000)
  49 H      7.304002    2.589723   18.279049    ( 0.0000,  0.0000,  0.0000)
  50 H      6.389773    2.422904   19.893809    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034446    4.597122   19.658803    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194047    4.499803   18.570700    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771117    4.017607   19.623804    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389497    4.924414   18.512213    ( 0.0000,  0.0000,  0.0000)
  55 H      4.798505    1.493420   20.199568    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725290    3.112799   20.229307    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350266    6.192087   19.667701    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353934    7.081389   18.550509    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112298    6.831883   20.092809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036579    9.024781   19.665905    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189694    8.950184   18.567025    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785823    8.474488   19.689871    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396500    9.322805   18.514231    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670848    5.902402   20.067468    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607094    7.616242   20.080270    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445686    2.566148   19.347645    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047968    4.527881   19.579889    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327358    0.413720   19.535470    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303933    2.319521   20.510449    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479736    7.029789   19.563855    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047559    8.937088   19.578522    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331263    4.849034   19.531024    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110955    6.767709   20.457138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:13  -4.98   +inf  -269.801739    3             
iter:   2  11:30:19  -5.89  -3.89  -269.801307    3             
iter:   3  11:31:24  -6.44  -3.97  -269.801005    2             
iter:   4  11:32:30  -5.90  -4.26  -269.800849    3             
iter:   5  11:33:35  -6.12  -4.42  -269.800922    2             
iter:   6  11:34:41  -6.74  -4.56  -269.800865    2             
iter:   7  11:35:46  -6.32  -4.76  -269.800851    2             
iter:   8  11:36:52  -7.35  -4.88  -269.800854    2             
iter:   9  11:37:58  -7.18  -4.85  -269.800850    2             
iter:  10  11:39:03  -7.66  -5.00  -269.800842    2             

Converged after 10 iterations.

Dipole moment: (46.102453, -8.890417, 0.832920) |e|*Ang

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

Kinetic:       -619.733588
Potential:     +464.165439
External:        +0.000000
XC:            -124.918492
Entropy (-ST):   -0.521844
Local:          +10.946722
--------------------------
Free energy:   -270.061764
Extrapolated:  -269.800842

Fermi level: -1.63919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92142    0.23597
  0   296     -1.90277    0.23328
  0   297     -1.74455    0.18537
  0   298     -1.36176    0.01468

  1   295     -1.96183    0.24045
  1   296     -1.93843    0.23806
  1   297     -1.86365    0.22605
  1   298     -1.73184    0.17909


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00082    0.03587
  1 Cu    0.00147    0.00105    0.04391
  2 Cu    0.00176    0.00095    0.04382
  3 Cu    0.00137    0.00123    0.04624
  4 Cu    0.00832   -0.01240   -0.02626
  5 Cu    0.01161   -0.00756   -0.02402
  6 Cu   -0.01387   -0.01972   -0.02611
  7 Cu   -0.00764   -0.01599   -0.01374
  8 Cu    0.01163   -0.00608   -0.01356
  9 Cu    0.00561    0.00210   -0.00011
 10 Cu   -0.00348   -0.00386   -0.00127
 11 Cu   -0.00424    0.00133   -0.00209
 12 Cu   -0.00548    0.01032   -0.01275
 13 Cu    0.00018    0.00268   -0.00161
 14 Cu    0.00226   -0.00456    0.02019
 15 Cu   -0.00600    0.00057    0.01225
 16 Cu   -0.00099   -0.00073    0.04852
 17 Cu   -0.00058    0.00195    0.03656
 18 Cu    0.00130    0.00121    0.03718
 19 Cu   -0.00111    0.00101    0.04533
 20 Cu   -0.00951   -0.02424   -0.01819
 21 Cu   -0.00171   -0.01534   -0.00602
 22 Cu   -0.01222   -0.00047   -0.03731
 23 Cu   -0.00102   -0.00126    0.00719
 24 Cu   -0.00099   -0.00149    0.00362
 25 Cu   -0.00173    0.00840   -0.00306
 26 Cu    0.00125   -0.00452    0.00195
 27 Cu    0.00118    0.00143    0.01746
 28 Cu    0.00102    0.00572    0.01365
 29 Cu   -0.00058    0.00472    0.01096
 30 Cu   -0.00110    0.00019    0.04830
 31 Cu   -0.00096    0.00064    0.03568
 32 Cu   -0.00876   -0.00655   -0.03652
 33 Cu   -0.00181   -0.00929   -0.05326
 34 Cu   -0.00572   -0.00363   -0.00339
 35 Cu    0.00004    0.00620    0.00520
 36 Cu   -0.00289    0.00091    0.01060
 37 Cu    0.01620   -0.01844   -0.10091
 38 Cu    0.00161    0.00076    0.04317
 39 Cu    0.00310    0.00080    0.04697
 40 Cu   -0.00710   -0.00735   -0.04692
 41 Cu    0.00814   -0.01130   -0.03285
 42 Cu    0.00935   -0.01128   -0.02808
 43 Cu    0.00119    0.00391    0.00047
 44 Cu    0.00086    0.00075    0.00720
 45 Cu    0.00245    0.00246    0.01890
 46 Cu   -0.00086   -0.00151    0.01096
 47 Cu    0.00034    0.00351    0.01860
 48 H     0.01315   -0.04504   -0.06487
 49 H     0.02680   -0.00146    0.50373
 50 H    -0.25815   -0.06293    0.02342
 51 H     0.01362   -0.03360   -0.00216
 52 H     0.00882   -0.03714   -0.00581
 53 H     0.02918    0.01574   -0.01339
 54 H     0.01200    0.01789   -0.01665
 55 H     0.09400   -0.02198   -0.10395
 56 H     0.09023    0.02726   -0.10764
 57 H    -0.00595    0.01331   -0.00634
 58 H    -0.00605    0.00564   -0.01315
 59 H     0.01483   -0.00236   -0.02697
 60 H     0.01209    0.01975    0.00415
 61 H     0.00643    0.01328   -0.00003
 62 H    -0.01074    0.01738   -0.00799
 63 H     0.01442   -0.00905   -0.01855
 64 H     0.00878   -0.00015   -0.01214
 65 H     0.00439   -0.01156   -0.01088
 66 O    -0.06359   -0.05433   -0.07373
 67 O     0.00225   -0.06365    0.01537
 68 O    -0.02187    0.02432   -0.00569
 69 O     0.14038   -0.00244   -0.17328
 70 O    -0.00792   -0.00205    0.00197
 71 O     0.01247    0.03700    0.00428
 72 O     0.02173    0.01237   -0.00090
 73 O     0.01217   -0.00385   -0.00981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160365    1.465890   14.191052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445290    3.685252   14.191114    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734102    1.467715   14.201140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019466    3.685599   14.203315    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297942    4.405962   16.333030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016219    2.187716   16.328981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726176    4.417656   16.288748    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441714    2.185455   16.307685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732465    5.919008   14.197879    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018128    8.138138   14.200540    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299216    5.907508   14.203881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581467    8.143795   14.191881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585066    6.640519   16.290401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294960    8.860201   16.323681    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015947    6.638881   16.320514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298005    1.458700   14.199667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582333    3.690629   14.189175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156453    4.415342   16.281195    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580944    2.190318   16.289717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161881    5.916759   14.189853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445619    8.138491   14.189918    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725016    8.866549   16.290621    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439485    6.638473   16.309945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154737    8.866799   16.282315    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323671    1.730639   19.511475    ( 0.0000,  0.0000,  0.0000)
  49 H      7.302332    2.590409   18.278229    ( 0.0000,  0.0000,  0.0000)
  50 H      6.390701    2.423308   19.893465    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034283    4.595435   19.658415    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193795    4.498267   18.570619    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770282    4.018120   19.621678    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390142    4.924995   18.511297    ( 0.0000,  0.0000,  0.0000)
  55 H      4.799842    1.493527   20.202136    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725218    3.112598   20.231703    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350466    6.191664   19.667684    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353881    7.081323   18.550821    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112489    6.831667   20.092729    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036563    9.025777   19.666018    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189480    8.951102   18.567013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786181    8.474736   19.689513    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395851    9.322751   18.513583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670997    5.902304   20.067159    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607028    7.615956   20.079585    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445062    2.566564   19.346768    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047632    4.527322   19.579765    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326718    0.413571   19.535034    ( 0.0000,  0.0000,  0.0000)
  69 O      5.304748    2.319391   20.512822    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480049    7.029727   19.564062    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048000    8.936643   19.577986    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330952    4.848209   19.530440    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111191    6.767710   20.456807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:47  -5.19   +inf  -269.799851    3             
iter:   2  11:41:52  -6.46  -4.17  -269.799806    2             
iter:   3  11:42:58  -6.82  -4.24  -269.799759    2             
iter:   4  11:44:03  -6.35  -4.24  -269.799751    3             
iter:   5  11:45:08  -6.97  -4.34  -269.799737    2             
iter:   6  11:46:14  -6.97  -4.64  -269.799729    2             
iter:   7  11:47:19  -7.06  -4.84  -269.799711    2             
iter:   8  11:48:24  -7.80  -4.87  -269.799711    2             

Converged after 8 iterations.

Dipole moment: (46.085241, -8.880488, 0.832610) |e|*Ang

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

Kinetic:       -619.722737
Potential:     +464.157435
External:        +0.000000
XC:            -124.921452
Entropy (-ST):   -0.521858
Local:          +10.947973
--------------------------
Free energy:   -270.060640
Extrapolated:  -269.799711

Fermi level: -1.63970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92203    0.23598
  0   296     -1.90331    0.23329
  0   297     -1.74504    0.18536
  0   298     -1.36224    0.01468

  1   295     -1.96243    0.24046
  1   296     -1.93895    0.23806
  1   297     -1.86396    0.22600
  1   298     -1.73239    0.17911


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00093    0.03467
  1 Cu    0.00167    0.00103    0.04201
  2 Cu    0.00199    0.00113    0.04296
  3 Cu    0.00109    0.00131    0.04501
  4 Cu    0.00810   -0.01220   -0.02678
  5 Cu    0.01143   -0.00757   -0.02470
  6 Cu   -0.01332   -0.01966   -0.02602
  7 Cu   -0.00769   -0.01630   -0.01399
  8 Cu    0.01186   -0.00612   -0.01359
  9 Cu    0.00476    0.00210    0.00065
 10 Cu   -0.00386   -0.00455   -0.00095
 11 Cu   -0.00438    0.00153   -0.00218
 12 Cu   -0.00570    0.00984   -0.01497
 13 Cu    0.00119    0.00293   -0.00385
 14 Cu    0.00236   -0.00484    0.01913
 15 Cu   -0.00665   -0.00004    0.01134
 16 Cu   -0.00090   -0.00099    0.04689
 17 Cu   -0.00046    0.00190    0.03558
 18 Cu    0.00114    0.00129    0.03596
 19 Cu   -0.00152    0.00102    0.04412
 20 Cu   -0.00957   -0.02452   -0.01869
 21 Cu   -0.00187   -0.01523   -0.00647
 22 Cu   -0.01158   -0.00070   -0.03753
 23 Cu   -0.00144   -0.00057    0.00768
 24 Cu   -0.00122   -0.00179    0.00389
 25 Cu   -0.00158    0.00909   -0.00262
 26 Cu    0.00205   -0.00410    0.00249
 27 Cu    0.00070    0.00137    0.01546
 28 Cu    0.00087    0.00619    0.01285
 29 Cu   -0.00046    0.00534    0.01010
 30 Cu   -0.00126    0.00029    0.04694
 31 Cu   -0.00089    0.00076    0.03418
 32 Cu   -0.00844   -0.00642   -0.03671
 33 Cu   -0.00188   -0.00899   -0.05385
 34 Cu   -0.00544   -0.00413   -0.00350
 35 Cu    0.00065    0.00651    0.00479
 36 Cu   -0.00363    0.00032    0.01115
 37 Cu    0.01576   -0.01776   -0.10259
 38 Cu    0.00166    0.00057    0.04209
 39 Cu    0.00338    0.00081    0.04622
 40 Cu   -0.00667   -0.00736   -0.04774
 41 Cu    0.00772   -0.01137   -0.03379
 42 Cu    0.00897   -0.01085   -0.02907
 43 Cu    0.00147    0.00328    0.00050
 44 Cu    0.00066   -0.00014    0.00722
 45 Cu    0.00265    0.00307    0.01699
 46 Cu   -0.00080   -0.00182    0.01026
 47 Cu    0.00044    0.00379    0.01869
 48 H    -0.00348   -0.02663   -0.06596
 49 H     0.02633   -0.00150    0.50193
 50 H    -0.25533   -0.06388    0.02634
 51 H     0.00661   -0.03090   -0.00023
 52 H     0.01008   -0.03754   -0.00489
 53 H     0.01124   -0.01344   -0.00887
 54 H     0.01037    0.01595   -0.00169
 55 H     0.08723   -0.03130   -0.10714
 56 H     0.10030    0.01448   -0.10374
 57 H    -0.00923    0.01853   -0.00735
 58 H    -0.00558    0.00553   -0.01406
 59 H     0.01747   -0.00086   -0.02799
 60 H     0.03515    0.01473    0.00127
 61 H     0.01049    0.01252   -0.01625
 62 H    -0.02772   -0.00662   -0.00258
 63 H     0.01486   -0.01031   -0.01371
 64 H     0.01062    0.00349   -0.00996
 65 H     0.00595   -0.00993   -0.01175
 66 O    -0.05032   -0.07784   -0.06685
 67 O     0.01284   -0.07007    0.01664
 68 O    -0.00203    0.05620   -0.01558
 69 O     0.13456    0.02046   -0.14721
 70 O    -0.00624   -0.00929    0.00224
 71 O    -0.01774    0.04559    0.02840
 72 O     0.04091    0.04757   -0.01955
 73 O     0.00346   -0.01248   -0.01036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160318    1.466052   14.190986    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445470    3.685338   14.190673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734271    1.467799   14.201070    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019657    3.685522   14.203482    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298240    4.405912   16.333224    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016340    2.187579   16.329467    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726402    4.417549   16.288554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441922    2.185532   16.307319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732493    5.918965   14.197660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018194    8.138118   14.200379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299322    5.907300   14.203869    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581411    8.143668   14.191590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585289    6.640531   16.290432    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295108    8.860028   16.323321    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016127    6.638736   16.320071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298110    1.458789   14.200000    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582415    3.690534   14.189471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156775    4.415471   16.280429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581152    2.190113   16.289761    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161882    5.916919   14.189550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445672    8.138712   14.189610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725135    8.866413   16.290248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439657    6.638513   16.309312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154814    8.866817   16.281767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323646    1.731267   19.509563    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300345    2.591702   18.277589    ( 0.0000,  0.0000,  0.0000)
  50 H      6.391804    2.423690   19.893322    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034012    4.593941   19.658024    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193702    4.496366   18.570709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769095    4.017503   19.619669    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390787    4.925709   18.510794    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801666    1.493358   20.204941    ( 0.0000,  0.0000,  0.0000)
  56 H      4.726074    3.111880   20.234369    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350665    6.191548   19.667540    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353781    7.081225   18.551076    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112626    6.831426   20.092633    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037391    9.026470   19.666112    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189559    8.952003   18.566787    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786012    8.474395   19.689362    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395100    9.322664   18.513038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671178    5.902237   20.066718    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606932    7.615690   20.078633    ( 0.0000,  0.0000,  0.0000)
  66 O      7.444626    2.566330   19.345938    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047370    4.526554   19.579997    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326809    0.414623   19.534216    ( 0.0000,  0.0000,  0.0000)
  69 O      5.305528    2.319850   20.516841    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480634    7.029212   19.564355    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047460    8.936504   19.578179    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331649    4.848816   19.529211    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111255    6.767428   20.456403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:57  -4.94   +inf  -269.799342    3             
iter:   2  11:53:03  -6.06  -3.84  -269.798879    3             
iter:   3  11:54:08  -6.21  -4.08  -269.798783    3             
iter:   4  11:55:13  -6.46  -4.08  -269.798689    2             
iter:   5  11:56:19  -6.35  -4.21  -269.798712    2             
iter:   6  11:57:24  -6.57  -4.47  -269.798676    2             
iter:   7  11:58:30  -6.38  -4.55  -269.798663    3             
iter:   8  11:59:35  -7.86  -4.67  -269.798658    2             

Converged after 8 iterations.

Dipole moment: (46.062029, -8.854130, 0.831346) |e|*Ang

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

Kinetic:       -619.707777
Potential:     +464.136712
External:        +0.000000
XC:            -124.914545
Entropy (-ST):   -0.521884
Local:          +10.947894
--------------------------
Free energy:   -270.059600
Extrapolated:  -269.798658

Fermi level: -1.64064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92308    0.23599
  0   296     -1.90417    0.23327
  0   297     -1.74590    0.18532
  0   298     -1.36317    0.01468

  1   295     -1.96349    0.24047
  1   296     -1.93986    0.23806
  1   297     -1.86479    0.22598
  1   298     -1.73339    0.17914


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00080    0.03434
  1 Cu    0.00032    0.00135    0.04361
  2 Cu    0.00149    0.00016    0.04161
  3 Cu    0.00209    0.00148    0.04472
  4 Cu    0.01000   -0.01196   -0.02783
  5 Cu    0.01187   -0.00614   -0.02527
  6 Cu   -0.01423   -0.01949   -0.02544
  7 Cu   -0.00671   -0.01481   -0.01420
  8 Cu    0.01332   -0.00737   -0.01366
  9 Cu    0.00578    0.00184    0.00283
 10 Cu   -0.00425   -0.00422   -0.00073
 11 Cu   -0.00569    0.00207   -0.00469
 12 Cu   -0.00595    0.01045   -0.01478
 13 Cu   -0.00107    0.00301   -0.00395
 14 Cu    0.00076   -0.00374    0.01852
 15 Cu   -0.00559   -0.00006    0.01064
 16 Cu   -0.00130    0.00027    0.04839
 17 Cu   -0.00036    0.00182    0.03457
 18 Cu    0.00114    0.00125    0.03566
 19 Cu   -0.00055    0.00060    0.04387
 20 Cu   -0.00973   -0.02548   -0.02019
 21 Cu   -0.00102   -0.01643   -0.00709
 22 Cu   -0.01312   -0.00125   -0.03890
 23 Cu   -0.00054   -0.00094    0.00883
 24 Cu   -0.00152   -0.00206    0.00358
 25 Cu   -0.00227    0.00957   -0.00288
 26 Cu    0.00267   -0.00356    0.00430
 27 Cu    0.00163    0.00165    0.01389
 28 Cu    0.00113    0.00485    0.01447
 29 Cu   -0.00055    0.00519    0.01017
 30 Cu   -0.00055   -0.00049    0.04710
 31 Cu   -0.00060    0.00046    0.03526
 32 Cu   -0.00968   -0.00579   -0.03729
 33 Cu   -0.00255   -0.00895   -0.05471
 34 Cu   -0.00654   -0.00517   -0.00799
 35 Cu    0.00024    0.00768    0.00054
 36 Cu   -0.00280    0.00036    0.01247
 37 Cu    0.01667   -0.01633   -0.10260
 38 Cu    0.00209    0.00162    0.04175
 39 Cu    0.00229    0.00040    0.04466
 40 Cu   -0.00762   -0.00741   -0.04993
 41 Cu    0.00884   -0.01194   -0.03488
 42 Cu    0.00970   -0.01131   -0.03123
 43 Cu    0.00159    0.00311    0.00285
 44 Cu    0.00065   -0.00050    0.00975
 45 Cu    0.00142    0.00345    0.01798
 46 Cu   -0.00198   -0.00125    0.00948
 47 Cu    0.00143    0.00167    0.01795
 48 H     0.00716   -0.04721   -0.06065
 49 H     0.02709   -0.00344    0.49619
 50 H    -0.25312   -0.06374    0.03689
 51 H     0.00473   -0.02853    0.00170
 52 H     0.01002   -0.03784    0.00421
 53 H     0.05293    0.04594   -0.01424
 54 H     0.01291    0.01919   -0.02367
 55 H     0.09046   -0.01626   -0.09743
 56 H     0.08900    0.02643   -0.10451
 57 H     0.00297    0.00381   -0.00578
 58 H    -0.00339    0.00481   -0.01028
 59 H     0.01656   -0.00155   -0.02654
 60 H    -0.00536    0.01712    0.00415
 61 H     0.00751    0.01244    0.00048
 62 H    -0.00340    0.03367   -0.00866
 63 H     0.01814   -0.00955   -0.02374
 64 H     0.00812   -0.00194   -0.01119
 65 H     0.00810   -0.01314   -0.00810
 66 O    -0.06942   -0.04402   -0.06260
 67 O     0.02018   -0.07477    0.00472
 68 O    -0.03838    0.00327    0.00227
 69 O     0.14542   -0.01419   -0.10942
 70 O    -0.02098    0.01776   -0.00466
 71 O     0.03925    0.04614    0.00758
 72 O    -0.01062   -0.02880    0.01155
 73 O     0.00270   -0.00098   -0.01321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160309    1.466207   14.190946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445770    3.685419   14.190126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734449    1.467771   14.200926    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019798    3.685440   14.203464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298525    4.405970   16.333245    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016397    2.187393   16.329837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726622    4.417340   16.288315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442224    2.185551   16.306791    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732513    5.918937   14.197542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018267    8.138052   14.200138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299395    5.907125   14.203831    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581448    8.143488   14.191245    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585622    6.640579   16.290408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295331    8.859715   16.322844    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016331    6.638600   16.319553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298287    1.458820   14.200312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582538    3.690457   14.189827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157235    4.415612   16.279597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581465    2.189880   16.289807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161902    5.917072   14.189261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445720    8.138961   14.189379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725282    8.866220   16.289827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439825    6.638511   16.308547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154968    8.866733   16.281176    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323540    1.731958   19.507491    ( 0.0000,  0.0000,  0.0000)
  49 H      7.298131    2.593593   18.277162    ( 0.0000,  0.0000,  0.0000)
  50 H      6.392975    2.423975   19.893780    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033538    4.592742   19.657685    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193810    4.493989   18.571355    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769197    4.017952   19.617601    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391561    4.926727   18.509888    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804251    1.493406   20.208195    ( 0.0000,  0.0000,  0.0000)
  56 H      4.727632    3.111054   20.237130    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351338    6.191229   19.667315    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353716    7.081078   18.551421    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112683    6.831126   20.092555    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037596    9.026950   19.666280    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189861    8.952901   18.566955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786165    8.475002   19.689203    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394410    9.322522   18.512203    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671305    5.901984   20.066070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606886    7.615315   20.077520    ( 0.0000,  0.0000,  0.0000)
  66 O      7.443596    2.566681   19.345226    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047476    4.525254   19.580165    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326314    0.414965   19.533618    ( 0.0000,  0.0000,  0.0000)
  69 O      5.306862    2.319630   20.523896    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480925    7.029245   19.564469    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048034    8.936779   19.578404    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331489    4.848088   19.528452    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111085    6.767263   20.455784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:46  -4.60   +inf  -269.800025    3             
iter:   2  12:05:51  -5.78  -3.71  -269.798713    3             
iter:   3  12:06:57  -5.64  -3.97  -269.798190    3             
iter:   4  12:08:02  -5.96  -4.10  -269.798141    2             
iter:   5  12:09:08  -6.00  -4.08  -269.798127    2             
iter:   6  12:10:13  -6.34  -4.36  -269.798027    3             
iter:   7  12:11:18  -5.97  -4.48  -269.798090    2             
iter:   8  12:12:24  -7.30  -4.55  -269.798090    2             
iter:   9  12:13:29  -6.20  -4.64  -269.798027    2             
iter:  10  12:14:35  -7.80  -4.93  -269.798016    2             

Converged after 10 iterations.

Dipole moment: (46.021587, -8.863189, 0.827753) |e|*Ang

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

Kinetic:       -619.835886
Potential:     +464.240244
External:        +0.000000
XC:            -124.890893
Entropy (-ST):   -0.521835
Local:          +10.949437
--------------------------
Free energy:   -270.058933
Extrapolated:  -269.798016

Fermi level: -1.64297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92547    0.23600
  0   296     -1.90645    0.23327
  0   297     -1.74807    0.18524
  0   298     -1.36564    0.01470

  1   295     -1.96602    0.24049
  1   296     -1.94214    0.23805
  1   297     -1.86705    0.22596
  1   298     -1.73592    0.17925


No gap

Forces in eV/Ang:
  0 Cu    0.00126   -0.00079    0.03521
  1 Cu    0.00137    0.00116    0.04296
  2 Cu    0.00173    0.00094    0.04312
  3 Cu    0.00141    0.00143    0.04551
  4 Cu    0.00980   -0.01241   -0.02815
  5 Cu    0.01159   -0.00641   -0.02549
  6 Cu   -0.01320   -0.01979   -0.02454
  7 Cu   -0.00654   -0.01536   -0.01371
  8 Cu    0.01332   -0.00731   -0.01416
  9 Cu    0.00434    0.00142    0.00423
 10 Cu   -0.00354   -0.00407   -0.00030
 11 Cu   -0.00467    0.00158   -0.00273
 12 Cu   -0.00528    0.00831   -0.01286
 13 Cu    0.00223    0.00405   -0.00310
 14 Cu    0.00157   -0.00320    0.02048
 15 Cu   -0.00748   -0.00002    0.01343
 16 Cu   -0.00106   -0.00075    0.04795
 17 Cu   -0.00058    0.00181    0.03583
 18 Cu    0.00133    0.00120    0.03651
 19 Cu   -0.00117    0.00080    0.04466
 20 Cu   -0.00992   -0.02535   -0.02017
 21 Cu   -0.00132   -0.01598   -0.00685
 22 Cu   -0.01247   -0.00181   -0.03791
 23 Cu   -0.00020   -0.00045    0.00817
 24 Cu   -0.00128   -0.00172    0.00406
 25 Cu   -0.00175    0.00990   -0.00240
 26 Cu    0.00221   -0.00251    0.00480
 27 Cu    0.00030    0.00035    0.01574
 28 Cu    0.00091    0.00634    0.01613
 29 Cu   -0.00055    0.00520    0.01283
 30 Cu   -0.00111    0.00015    0.04764
 31 Cu   -0.00102    0.00075    0.03519
 32 Cu   -0.00931   -0.00562   -0.03677
 33 Cu   -0.00290   -0.00890   -0.05473
 34 Cu   -0.00720   -0.00533   -0.00779
 35 Cu    0.00016    0.00743   -0.00066
 36 Cu   -0.00441   -0.00077    0.01731
 37 Cu    0.01529   -0.01478   -0.10000
 38 Cu    0.00164    0.00079    0.04245
 39 Cu    0.00313    0.00060    0.04618
 40 Cu   -0.00677   -0.00713   -0.05013
 41 Cu    0.00831   -0.01159   -0.03507
 42 Cu    0.00944   -0.01062   -0.03159
 43 Cu    0.00155    0.00233    0.00186
 44 Cu    0.00117   -0.00153    0.00819
 45 Cu    0.00238    0.00367    0.02043
 46 Cu   -0.00087   -0.00202    0.01420
 47 Cu    0.00093    0.00298    0.02143
 48 H     0.00429   -0.05210   -0.05677
 49 H     0.02717   -0.00708    0.48997
 50 H    -0.25026   -0.06520    0.05336
 51 H     0.02415   -0.02895    0.00296
 52 H     0.01345   -0.03665   -0.00666
 53 H     0.03057    0.01167   -0.00714
 54 H     0.01119    0.01696   -0.01334
 55 H     0.08980   -0.00551   -0.08522
 56 H     0.09532    0.01181   -0.09070
 57 H    -0.00650    0.01605   -0.00656
 58 H    -0.00355    0.00543   -0.01499
 59 H     0.01525   -0.00114   -0.02597
 60 H     0.00847    0.01646    0.00296
 61 H     0.00761    0.01237    0.00394
 62 H    -0.01284    0.02116   -0.00488
 63 H     0.02044   -0.00930   -0.01611
 64 H     0.00823   -0.00214   -0.00955
 65 H     0.00737   -0.00962   -0.00609
 66 O    -0.07153   -0.04435   -0.06344
 67 O    -0.00136   -0.07332    0.01649
 68 O    -0.02128    0.02229   -0.01192
 69 O     0.13732   -0.00600   -0.08272
 70 O    -0.01205   -0.00184   -0.00036
 71 O     0.01980    0.04766    0.00218
 72 O     0.02082    0.02135   -0.00628
 73 O     0.00321   -0.00649   -0.01211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160377    1.466335   14.190892    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446152    3.685471   14.189539    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734665    1.467607   14.200730    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019924    3.685327   14.203325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298816    4.406061   16.333136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016534    2.187211   16.330116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726872    4.417026   16.288165    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442538    2.185509   16.306258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732546    5.918951   14.197533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018363    8.137943   14.199837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299454    5.907023   14.203787    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581581    8.143293   14.190880    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586026    6.640603   16.290430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295631    8.859314   16.322369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016569    6.638484   16.319119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298492    1.458754   14.200594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582706    3.690412   14.190192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157772    4.415701   16.278963    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581849    2.189672   16.289738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161951    5.917179   14.188952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445785    8.139192   14.189182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725512    8.865988   16.289510    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440040    6.638418   16.307882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155190    8.866587   16.280749    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323179    1.732392   19.505405    ( 0.0000,  0.0000,  0.0000)
  49 H      7.295807    2.595958   18.277054    ( 0.0000,  0.0000,  0.0000)
  50 H      6.394038    2.423962   19.895636    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033734    4.591824   19.657442    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194348    4.491007   18.572156    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769836    4.018087   19.615777    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392457    4.928045   18.508958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.807852    1.494187   20.212265    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730444    3.109483   20.240335    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352121    6.191265   19.666958    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353676    7.080927   18.551636    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112601    6.830764   20.092475    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037685    9.027206   19.666465    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190449    8.953841   18.567727    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786214    8.476189   19.689201    ( 0.0000,  0.0000,  0.0000)
  63 H      1.393983    9.322245   18.511330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671375    5.901483   20.065237    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606860    7.614952   20.076308    ( 0.0000,  0.0000,  0.0000)
  66 O      7.441647    2.567711   19.344454    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046993    4.523228   19.580814    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325923    0.415364   19.532585    ( 0.0000,  0.0000,  0.0000)
  69 O      5.308731    2.318857   20.535228    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481239    7.029026   19.564592    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049028    8.937670   19.578452    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331803    4.848145   19.527419    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110662    6.766974   20.454931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:28  -4.47   +inf  -269.800297    3             
iter:   2  12:17:33  -5.17  -3.52  -269.799250    3             
iter:   3  12:18:39  -5.88  -3.63  -269.798212    3             
iter:   4  12:19:44  -5.98  -3.93  -269.797950    3             
iter:   5  12:20:49  -6.03  -4.10  -269.797940    3             
iter:   6  12:21:55  -6.18  -4.17  -269.797897    3             
iter:   7  12:23:00  -6.19  -4.40  -269.797770    3             
iter:   8  12:24:06  -7.17  -4.33  -269.797763    2             
iter:   9  12:25:11  -6.52  -4.41  -269.797831    2             
iter:  10  12:26:17  -7.62  -4.73  -269.797792    2             

Converged after 10 iterations.

Dipole moment: (45.959933, -8.909909, 0.824831) |e|*Ang

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

Kinetic:       -619.872024
Potential:     +464.251310
External:        +0.000000
XC:            -124.867477
Entropy (-ST):   -0.521838
Local:          +10.951318
--------------------------
Free energy:   -270.058711
Extrapolated:  -269.797792

Fermi level: -1.64504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92759    0.23601
  0   296     -1.90849    0.23326
  0   297     -1.75004    0.18520
  0   298     -1.36772    0.01470

  1   295     -1.96826    0.24051
  1   296     -1.94416    0.23804
  1   297     -1.86899    0.22594
  1   298     -1.73810    0.17930


No gap

Forces in eV/Ang:
  0 Cu    0.00129   -0.00077    0.03506
  1 Cu    0.00134    0.00109    0.04254
  2 Cu    0.00169    0.00094    0.04288
  3 Cu    0.00140    0.00139    0.04526
  4 Cu    0.01046   -0.01274   -0.02994
  5 Cu    0.01155   -0.00616   -0.02684
  6 Cu   -0.01257   -0.01997   -0.02441
  7 Cu   -0.00585   -0.01507   -0.01462
  8 Cu    0.01335   -0.00755   -0.01532
  9 Cu    0.00324    0.00101    0.00595
 10 Cu   -0.00302   -0.00300    0.00002
 11 Cu   -0.00390    0.00140   -0.00251
 12 Cu   -0.00534    0.00697   -0.01381
 13 Cu    0.00310    0.00397   -0.00475
 14 Cu    0.00209   -0.00197    0.01946
 15 Cu   -0.00759   -0.00082    0.01325
 16 Cu   -0.00101   -0.00077    0.04781
 17 Cu   -0.00063    0.00174    0.03565
 18 Cu    0.00139    0.00121    0.03623
 19 Cu   -0.00113    0.00080    0.04446
 20 Cu   -0.01000   -0.02568   -0.02180
 21 Cu   -0.00118   -0.01599   -0.00771
 22 Cu   -0.01277   -0.00247   -0.03865
 23 Cu    0.00045   -0.00094    0.00680
 24 Cu   -0.00107   -0.00120    0.00432
 25 Cu   -0.00136    0.00952   -0.00298
 26 Cu    0.00178   -0.00141    0.00531
 27 Cu   -0.00024   -0.00010    0.01383
 28 Cu    0.00054    0.00743    0.01622
 29 Cu   -0.00072    0.00536    0.01293
 30 Cu   -0.00110    0.00019    0.04744
 31 Cu   -0.00109    0.00078    0.03511
 32 Cu   -0.00956   -0.00509   -0.03756
 33 Cu   -0.00371   -0.00886   -0.05563
 34 Cu   -0.00792   -0.00505   -0.00991
 35 Cu   -0.00043    0.00742   -0.00397
 36 Cu   -0.00548   -0.00141    0.01709
 37 Cu    0.01457   -0.01441   -0.10158
 38 Cu    0.00155    0.00078    0.04221
 39 Cu    0.00312    0.00060    0.04598
 40 Cu   -0.00656   -0.00707   -0.05209
 41 Cu    0.00837   -0.01174   -0.03650
 42 Cu    0.00964   -0.01031   -0.03341
 43 Cu    0.00145    0.00151    0.00183
 44 Cu    0.00153   -0.00250    0.00740
 45 Cu    0.00207    0.00398    0.01909
 46 Cu   -0.00053   -0.00133    0.01530
 47 Cu    0.00119    0.00303    0.02078
 48 H    -0.01431   -0.03125   -0.05816
 49 H     0.02032   -0.00852    0.47474
 50 H    -0.24476   -0.06383    0.07330
 51 H     0.00398   -0.03094    0.00611
 52 H     0.01202   -0.03672   -0.00321
 53 H     0.02500    0.00725   -0.00564
 54 H     0.01006    0.01462   -0.01261
 55 H     0.08783   -0.00583   -0.06469
 56 H     0.10925   -0.01061   -0.05923
 57 H    -0.00876    0.01575   -0.00510
 58 H    -0.00339    0.00604   -0.01524
 59 H     0.01454   -0.00153   -0.02590
 60 H     0.04073    0.01743    0.00008
 61 H     0.01140    0.01427   -0.01686
 62 H    -0.02692    0.00054   -0.00212
 63 H     0.02171   -0.01000   -0.02281
 64 H     0.00786   -0.00167   -0.00743
 65 H     0.00594   -0.00538   -0.00578
 66 O    -0.04943   -0.07937   -0.03847
 67 O     0.03826   -0.07905    0.00741
 68 O    -0.00728    0.05074   -0.00652
 69 O     0.12235    0.02544   -0.10702
 70 O    -0.01516    0.00020   -0.00023
 71 O    -0.02009    0.04718    0.02867
 72 O     0.02337    0.02776   -0.00598
 73 O     0.00635   -0.01269   -0.01043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160566    1.466401   14.190727    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446567    3.685471   14.189035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734943    1.467343   14.200515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020065    3.685171   14.203071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299098    4.406114   16.332822    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016811    2.187050   16.330209    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727186    4.416660   16.288118    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442850    2.185362   16.305780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732633    5.918984   14.197598    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018496    8.137806   14.199508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299517    5.907007   14.203713    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581803    8.143144   14.190547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586476    6.640573   16.290426    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295983    8.858891   16.321969    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016835    6.638410   16.318838    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298661    1.458568   14.200700    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582895    3.690429   14.190364    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158312    4.415684   16.278594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582275    2.189511   16.289219    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162036    5.917185   14.188636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445893    8.139336   14.189008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725831    8.865754   16.289299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440332    6.638255   16.307427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155498    8.866378   16.280519    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321410    1.733708   19.503211    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293190    2.598656   18.276754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.394905    2.423581   19.899924    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033578    4.591025   19.657449    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195328    4.487192   18.573299    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770778    4.017647   19.614232    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393470    4.929631   18.508021    ( 0.0000,  0.0000,  0.0000)
  55 H      4.812540    1.495586   20.217896    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735629    3.105846   20.245346    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352873    6.191695   19.666534    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353656    7.080830   18.551684    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112346    6.830297   20.092335    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039336    9.027333   19.666506    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191562    8.955014   18.568135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785363    8.476956   19.689508    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394032    9.321669   18.509969    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671359    5.900730   20.064304    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606759    7.614808   20.074999    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439977    2.567469   19.344715    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047966    4.519899   19.581558    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326362    0.417359   19.531356    ( 0.0000,  0.0000,  0.0000)
  69 O      5.310622    2.319241   20.549113    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481382    7.028650   19.564753    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048352    8.939231   19.579647    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332798    4.849432   19.526098    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110134    6.766163   20.453875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:45  -4.32   +inf  -269.800355    3             
iter:   2  12:29:50  -5.19  -3.52  -269.799084    3             
iter:   3  12:30:55  -5.84  -3.63  -269.798292    3             
iter:   4  12:32:01  -5.97  -3.84  -269.798027    3             
iter:   5  12:33:06  -5.87  -4.01  -269.798088    3             
iter:   6  12:34:11  -6.23  -4.08  -269.798018    2             
iter:   7  12:35:17  -6.08  -4.32  -269.797882    3             
iter:   8  12:36:22  -7.03  -4.31  -269.797867    2             
iter:   9  12:37:28  -6.43  -4.37  -269.797933    2             
iter:  10  12:38:33  -7.37  -4.67  -269.797887    2             
iter:  11  12:39:39  -7.65  -4.79  -269.797906    2             

Converged after 11 iterations.

Dipole moment: (45.893886, -8.972232, 0.820840) |e|*Ang

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

Kinetic:       -619.964927
Potential:     +464.311544
External:        +0.000000
XC:            -124.834924
Entropy (-ST):   -0.521818
Local:          +10.951310
--------------------------
Free energy:   -270.058815
Extrapolated:  -269.797906

Fermi level: -1.64757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93022    0.23602
  0   296     -1.91096    0.23325
  0   297     -1.75246    0.18514
  0   298     -1.37030    0.01470

  1   295     -1.97101    0.24053
  1   296     -1.94666    0.23804
  1   297     -1.87158    0.22595
  1   298     -1.74081    0.17939


No gap

Forces in eV/Ang:
  0 Cu    0.00105   -0.00078    0.03553
  1 Cu    0.00100    0.00085    0.04252
  2 Cu    0.00196    0.00093    0.04333
  3 Cu    0.00139    0.00125    0.04551
  4 Cu    0.01040   -0.01312   -0.03048
  5 Cu    0.01146   -0.00644   -0.02681
  6 Cu   -0.01200   -0.02023   -0.02361
  7 Cu   -0.00571   -0.01541   -0.01460
  8 Cu    0.01345   -0.00857   -0.01417
  9 Cu    0.00198    0.00129    0.00911
 10 Cu   -0.00360   -0.00249    0.00192
 11 Cu   -0.00384    0.00210   -0.00017
 12 Cu   -0.00490    0.00559   -0.00988
 13 Cu    0.00289    0.00374   -0.00377
 14 Cu    0.00224   -0.00125    0.02061
 15 Cu   -0.00640   -0.00068    0.01505
 16 Cu   -0.00091   -0.00074    0.04809
 17 Cu   -0.00035    0.00182    0.03614
 18 Cu    0.00110    0.00126    0.03657
 19 Cu   -0.00137    0.00096    0.04494
 20 Cu   -0.00977   -0.02589   -0.02160
 21 Cu   -0.00154   -0.01554   -0.00703
 22 Cu   -0.01252   -0.00236   -0.03800
 23 Cu    0.00036   -0.00117    0.00722
 24 Cu   -0.00127   -0.00133    0.00614
 25 Cu   -0.00072    0.00971   -0.00161
 26 Cu    0.00189   -0.00121    0.00755
 27 Cu   -0.00088   -0.00086    0.01481
 28 Cu   -0.00046    0.00834    0.01919
 29 Cu   -0.00072    0.00498    0.01519
 30 Cu   -0.00112    0.00023    0.04783
 31 Cu   -0.00087    0.00068    0.03547
 32 Cu   -0.00913   -0.00532   -0.03714
 33 Cu   -0.00363   -0.00883   -0.05535
 34 Cu   -0.00766   -0.00521   -0.01025
 35 Cu    0.00007    0.00760   -0.00528
 36 Cu   -0.00622   -0.00197    0.01940
 37 Cu    0.01296   -0.01246   -0.09396
 38 Cu    0.00174    0.00085    0.04259
 39 Cu    0.00307    0.00072    0.04651
 40 Cu   -0.00600   -0.00699   -0.05187
 41 Cu    0.00794   -0.01192   -0.03598
 42 Cu    0.00986   -0.00972   -0.03325
 43 Cu    0.00190    0.00168    0.00390
 44 Cu    0.00166   -0.00373    0.00861
 45 Cu    0.00276    0.00454    0.02306
 46 Cu   -0.00026   -0.00087    0.01709
 47 Cu    0.00149    0.00277    0.02143
 48 H     0.01783   -0.07621   -0.04859
 49 H     0.01761   -0.01366    0.48179
 50 H    -0.22951   -0.05748    0.08934
 51 H     0.04592   -0.03757    0.00333
 52 H     0.01232   -0.03556   -0.00882
 53 H     0.05446    0.05505   -0.00961
 54 H     0.01079    0.01448   -0.02415
 55 H     0.08520   -0.00181   -0.03620
 56 H     0.05583    0.05835   -0.05645
 57 H    -0.00361    0.00622   -0.00196
 58 H    -0.00245    0.00691   -0.00997
 59 H     0.01373   -0.00483   -0.02615
 60 H    -0.04075    0.02891    0.00656
 61 H     0.00318    0.01564    0.01722
 62 H     0.01142    0.05842   -0.01451
 63 H     0.02235   -0.00752   -0.01583
 64 H     0.00529   -0.01013   -0.01091
 65 H     0.00698   -0.01345    0.00165
 66 O    -0.09758   -0.01900   -0.05787
 67 O    -0.01132   -0.06738    0.00918
 68 O    -0.06116   -0.03250    0.00002
 69 O     0.17903   -0.06649   -0.08858
 70 O    -0.02240    0.02084   -0.00997
 71 O     0.09984    0.03064   -0.02474
 72 O    -0.01155   -0.03529    0.01183
 73 O     0.00482    0.01078   -0.01065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160595    1.466375   14.190716    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446558    3.685462   14.189095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734947    1.467329   14.200537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020069    3.685171   14.203077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299101    4.406086   16.332829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016838    2.187054   16.330182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727200    4.416659   16.288159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442862    2.185343   16.305823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732645    5.918985   14.197622    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018501    8.137798   14.199529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299525    5.907027   14.203725    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581822    8.143158   14.190585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586475    6.640554   16.290434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295980    8.858902   16.322027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016842    6.638415   16.318903    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298652    1.458539   14.200654    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582905    3.690447   14.190301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158300    4.415653   16.278679    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582257    2.189549   16.289205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162050    5.917165   14.188663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445904    8.139302   14.189031    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725856    8.865765   16.289370    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440351    6.638246   16.307495    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155518    8.866365   16.280569    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321488    1.733381   19.503314    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293142    2.598639   18.276694    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395049    2.423585   19.900486    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033960    4.590962   19.657463    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195421    4.487011   18.573317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771141    4.018043   19.614221    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393505    4.929690   18.507905    ( 0.0000,  0.0000,  0.0000)
  55 H      4.812721    1.495732   20.218433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735504    3.106230   20.245635    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352913    6.191669   19.666558    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353667    7.080855   18.551716    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112303    6.830235   20.092311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038756    9.027437   19.666545    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191581    8.955093   18.568417    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785601    8.477495   19.689434    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394153    9.321613   18.509959    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671308    5.900581   20.064246    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606751    7.614754   20.075064    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439506    2.567906   19.344670    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047706    4.519759   19.581586    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325955    0.416759   19.531368    ( 0.0000,  0.0000,  0.0000)
  69 O      5.311274    2.318400   20.549610    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481269    7.028841   19.564650    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049301    8.939168   19.579320    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332550    4.848989   19.526230    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110093    6.766318   20.453829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:02  -5.68   +inf  -269.798443    3             
iter:   2  12:43:08  -6.11  -3.96  -269.798441    2             
iter:   3  12:44:13  -6.84  -4.05  -269.798258    2             
iter:   4  12:45:19  -6.15  -4.37  -269.798245    2             
iter:   5  12:46:24  -7.01  -4.52  -269.798232    2             
iter:   6  12:47:29  -7.11  -4.75  -269.798217    2             
iter:   7  12:48:35  -7.71  -4.85  -269.798203    2             

Converged after 7 iterations.

Dipole moment: (45.885979, -8.984962, 0.821553) |e|*Ang

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

Kinetic:       -619.806014
Potential:     +464.171331
External:        +0.000000
XC:            -124.851088
Entropy (-ST):   -0.521851
Local:          +10.948494
--------------------------
Free energy:   -270.059129
Extrapolated:  -269.798203

Fermi level: -1.64712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92976    0.23602
  0   296     -1.91051    0.23325
  0   297     -1.75205    0.18516
  0   298     -1.36977    0.01469

  1   295     -1.97055    0.24053
  1   296     -1.94619    0.23804
  1   297     -1.87111    0.22594
  1   298     -1.74030    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00129    0.03523
  1 Cu    0.00157    0.00089    0.04266
  2 Cu    0.00144    0.00043    0.04291
  3 Cu    0.00133    0.00122    0.04546
  4 Cu    0.01123   -0.01295   -0.03063
  5 Cu    0.01169   -0.00636   -0.02751
  6 Cu   -0.01217   -0.02006   -0.02397
  7 Cu   -0.00508   -0.01532   -0.01501
  8 Cu    0.01246   -0.00767   -0.01476
  9 Cu    0.00237    0.00077    0.00792
 10 Cu   -0.00247   -0.00183    0.00117
 11 Cu   -0.00301    0.00161   -0.00092
 12 Cu   -0.00635    0.00481   -0.00971
 13 Cu    0.00324    0.00417   -0.00321
 14 Cu    0.00381   -0.00256    0.02124
 15 Cu   -0.00547   -0.00097    0.01669
 16 Cu   -0.00088   -0.00032    0.04818
 17 Cu   -0.00081    0.00182    0.03592
 18 Cu    0.00162    0.00176    0.03651
 19 Cu   -0.00089    0.00094    0.04470
 20 Cu   -0.00988   -0.02600   -0.02256
 21 Cu   -0.00085   -0.01570   -0.00771
 22 Cu   -0.01332   -0.00242   -0.03895
 23 Cu    0.00141   -0.00185    0.00619
 24 Cu   -0.00049   -0.00078    0.00558
 25 Cu   -0.00098    0.00903   -0.00256
 26 Cu    0.00067   -0.00089    0.00648
 27 Cu   -0.00190   -0.00091    0.01461
 28 Cu   -0.00066    0.00960    0.01839
 29 Cu   -0.00003    0.00452    0.01517
 30 Cu   -0.00105   -0.00020    0.04778
 31 Cu   -0.00138    0.00067    0.03552
 32 Cu   -0.00994   -0.00523   -0.03784
 33 Cu   -0.00426   -0.00863   -0.05590
 34 Cu   -0.00777   -0.00440   -0.01023
 35 Cu   -0.00107    0.00688   -0.00534
 36 Cu   -0.00618   -0.00214    0.01855
 37 Cu    0.01167   -0.01356   -0.09432
 38 Cu    0.00120    0.00130    0.04243
 39 Cu    0.00304    0.00073    0.04602
 40 Cu   -0.00672   -0.00718   -0.05316
 41 Cu    0.00882   -0.01199   -0.03713
 42 Cu    0.00999   -0.00993   -0.03413
 43 Cu    0.00110    0.00120    0.00265
 44 Cu    0.00207   -0.00321    0.00760
 45 Cu    0.00337    0.00572    0.02267
 46 Cu    0.00011   -0.00131    0.01796
 47 Cu    0.00089    0.00415    0.02140
 48 H     0.00216   -0.05301   -0.05198
 49 H     0.01638   -0.01399    0.48167
 50 H    -0.23062   -0.05931    0.08592
 51 H     0.02501   -0.03706    0.00487
 52 H     0.01189   -0.03484   -0.00905
 53 H     0.03256    0.02433   -0.00581
 54 H     0.00902    0.01234   -0.01440
 55 H     0.07710   -0.01881   -0.04313
 56 H     0.08110    0.02455   -0.04270
 57 H    -0.00975    0.01302   -0.00302
 58 H    -0.00352    0.00682   -0.01434
 59 H     0.01475   -0.00349   -0.02698
 60 H     0.01140    0.02427    0.00207
 61 H     0.00720    0.01520   -0.00516
 62 H    -0.01212    0.02040   -0.00760
 63 H     0.02174   -0.00779   -0.01554
 64 H     0.00890   -0.00249   -0.00698
 65 H     0.00553   -0.00847   -0.00114
 66 O    -0.06880   -0.05437   -0.05035
 67 O     0.01882   -0.07882    0.01003
 68 O    -0.02759    0.01922   -0.00280
 69 O     0.14568    0.00044   -0.07492
 70 O    -0.01603    0.00527   -0.00230
 71 O     0.02227    0.03703    0.00673
 72 O     0.01421    0.00598    0.00004
 73 O     0.00494   -0.00826   -0.01116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160648    1.466329   14.190678    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446545    3.685436   14.189214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734972    1.467307   14.200576    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020088    3.685165   14.203077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299086    4.406011   16.332844    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016905    2.187070   16.330127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727254    4.416638   16.288262    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442902    2.185295   16.305943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732688    5.918977   14.197661    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018522    8.137789   14.199568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299539    5.907065   14.203738    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581847    8.143193   14.190654    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586459    6.640509   16.290449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295971    8.858945   16.322146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016868    6.638420   16.319051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458486   14.200549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582909    3.690478   14.190156    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158271    4.415579   16.278861    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582200    2.189618   16.289155    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162069    5.917113   14.188705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445937    8.139232   14.189067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725922    8.865807   16.289527    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440397    6.638218   16.307663    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155552    8.866356   16.280683    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321427    1.732991   19.503482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293017    2.598593   18.276634    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395317    2.423560   19.901712    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034512    4.590819   19.657520    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195625    4.486604   18.573346    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771638    4.018485   19.614249    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393558    4.929796   18.507781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813009    1.495785   20.219519    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735628    3.106571   20.246489    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352911    6.191711   19.666596    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353673    7.080911   18.551718    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112221    6.830114   20.092239    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038216    9.027607   19.666568    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191683    8.955268   18.568734    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785787    8.478150   19.689369    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394421    9.321480   18.509928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671248    5.900361   20.064174    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606711    7.614707   20.075167    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438881    2.568344   19.344675    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047574    4.519258   19.581671    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325525    0.416176   19.531365    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312264    2.317544   20.550909    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481103    7.029043   19.564537    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050299    8.939125   19.579034    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332373    4.848598   19.526357    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110004    6.766376   20.453717    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:31  -5.52   +inf  -269.798581    3             
iter:   2  12:52:37  -6.56  -4.10  -269.798396    2             
iter:   3  12:53:42  -6.75  -4.22  -269.798372    2             
iter:   4  12:54:47  -6.06  -4.22  -269.798256    2             
iter:   5  12:55:53  -6.77  -4.41  -269.798248    2             
iter:   6  12:56:58  -6.66  -4.71  -269.798249    2             
iter:   7  12:58:03  -7.41  -4.78  -269.798255    2             

Converged after 7 iterations.

Dipole moment: (45.879192, -9.005786, 0.821636) |e|*Ang

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

Kinetic:       -619.942754
Potential:     +464.289917
External:        +0.000000
XC:            -124.833047
Entropy (-ST):   -0.521816
Local:          +10.948536
--------------------------
Free energy:   -270.059163
Extrapolated:  -269.798255

Fermi level: -1.64720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92985    0.23602
  0   296     -1.91062    0.23326
  0   297     -1.75216    0.18517
  0   298     -1.36992    0.01470

  1   295     -1.97064    0.24053
  1   296     -1.94629    0.23804
  1   297     -1.87119    0.22594
  1   298     -1.74041    0.17937


No gap

Forces in eV/Ang:
  0 Cu    0.00059    0.00048    0.03415
  1 Cu    0.00041    0.00122    0.04088
  2 Cu    0.00247    0.00222    0.04217
  3 Cu    0.00152    0.00159    0.04427
  4 Cu    0.00938   -0.01324   -0.03085
  5 Cu    0.01147   -0.00576   -0.02679
  6 Cu   -0.01213   -0.02043   -0.02481
  7 Cu   -0.00667   -0.01478   -0.01522
  8 Cu    0.01375   -0.00840   -0.01394
  9 Cu    0.00179    0.00175    0.00775
 10 Cu   -0.00536   -0.00271    0.00089
 11 Cu   -0.00487    0.00275   -0.00114
 12 Cu   -0.00555    0.00689   -0.00890
 13 Cu    0.00157    0.00398   -0.00184
 14 Cu    0.00157   -0.00075    0.02174
 15 Cu   -0.00685   -0.00127    0.01668
 16 Cu   -0.00109   -0.00209    0.04654
 17 Cu    0.00009    0.00159    0.03494
 18 Cu    0.00070   -0.00008    0.03532
 19 Cu   -0.00192    0.00059    0.04356
 20 Cu   -0.00957   -0.02560   -0.02086
 21 Cu   -0.00239   -0.01633   -0.00686
 22 Cu   -0.01160   -0.00280   -0.03784
 23 Cu   -0.00127   -0.00113    0.00739
 24 Cu   -0.00229   -0.00188    0.00653
 25 Cu   -0.00027    0.00974   -0.00147
 26 Cu    0.00335   -0.00209    0.00752
 27 Cu    0.00069   -0.00059    0.01391
 28 Cu    0.00074    0.00801    0.01779
 29 Cu   -0.00164    0.00429    0.01458
 30 Cu   -0.00118    0.00153    0.04632
 31 Cu   -0.00043    0.00100    0.03399
 32 Cu   -0.00811   -0.00478   -0.03740
 33 Cu   -0.00245   -0.00899   -0.05582
 34 Cu   -0.00635   -0.00485   -0.00968
 35 Cu    0.00151    0.00743   -0.00383
 36 Cu   -0.00472   -0.00022    0.01799
 37 Cu    0.01471   -0.01448   -0.09322
 38 Cu    0.00233   -0.00044    0.04129
 39 Cu    0.00317    0.00042    0.04551
 40 Cu   -0.00528   -0.00677   -0.05059
 41 Cu    0.00712   -0.01173   -0.03526
 42 Cu    0.00987   -0.01067   -0.03239
 43 Cu    0.00284    0.00246    0.00439
 44 Cu    0.00100   -0.00383    0.00917
 45 Cu    0.00015    0.00373    0.02143
 46 Cu   -0.00089   -0.00095    0.01660
 47 Cu    0.00241    0.00292    0.02037
 48 H    -0.01572   -0.02742   -0.05663
 49 H     0.01287   -0.01269    0.48467
 50 H    -0.23246   -0.06150    0.08131
 51 H     0.00387   -0.03749    0.00640
 52 H     0.01101   -0.03634   -0.00760
 53 H     0.01080   -0.00712   -0.00277
 54 H     0.00776    0.01011   -0.00502
 55 H     0.07732   -0.03033   -0.04555
 56 H     0.10988   -0.01153   -0.02653
 57 H    -0.01509    0.01951   -0.00392
 58 H    -0.00427    0.00737   -0.01775
 59 H     0.01595   -0.00175   -0.02818
 60 H     0.06336    0.01943   -0.00204
 61 H     0.01353    0.01543   -0.02619
 62 H    -0.03750   -0.01935   -0.00113
 63 H     0.02002   -0.00984   -0.01545
 64 H     0.01155    0.00429   -0.00394
 65 H     0.00482   -0.00408   -0.00509
 66 O    -0.04247   -0.08227   -0.04783
 67 O     0.04016   -0.08421    0.00944
 68 O     0.00092    0.06022   -0.00910
 69 O     0.11731    0.04876   -0.07343
 70 O    -0.01139   -0.00553    0.00228
 71 O    -0.03581    0.04314    0.03028
 72 O     0.03424    0.03818   -0.01103
 73 O     0.00362   -0.02151   -0.00939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160656    1.466323   14.190676    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446542    3.685435   14.189225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734968    1.467303   14.200578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020086    3.685167   14.203076    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299085    4.406008   16.332848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016908    2.187071   16.330125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727256    4.416639   16.288276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442904    2.185288   16.305958    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732687    5.918977   14.197668    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018520    8.137785   14.199574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299542    5.907071   14.203742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581856    8.143194   14.190663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586463    6.640506   16.290449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295974    8.858947   16.322156    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016867    6.638419   16.319065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298632    1.458480   14.200538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582916    3.690482   14.190144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158272    4.415577   16.278878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582201    2.189621   16.289151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162075    5.917110   14.188713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445938    8.139223   14.189074    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725921    8.865807   16.289540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440399    6.638216   16.307678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155559    8.866353   16.280693    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321355    1.733047   19.503480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292993    2.598591   18.276650    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395332    2.423548   19.901825    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034491    4.590801   19.657532    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195644    4.486555   18.573351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771609    4.018415   19.614263    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393558    4.929799   18.507802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813031    1.495735   20.219614    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735753    3.106468   20.246637    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352890    6.191740   19.666596    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353670    7.080918   18.551702    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112217    6.830107   20.092226    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038354    9.027607   19.666555    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191715    8.955288   18.568690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785714    8.478071   19.689386    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394445    9.321460   18.509922    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671253    5.900365   20.064179    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606703    7.614720   20.075164    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438922    2.568272   19.344690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047653    4.519176   19.581682    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325592    0.416282   19.531347    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312258    2.317668   20.551057    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481104    7.029019   19.564547    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050167    8.939144   19.579097    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332436    4.848688   19.526329    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109992    6.766324   20.453709    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:01:01  -5.48   +inf  -269.798739    3             
iter:   2  13:02:06  -6.56  -4.18  -269.798440    2             
iter:   3  13:03:12  -6.32  -4.43  -269.798317    2             
iter:   4  13:04:17  -6.81  -4.55  -269.798308    2             
iter:   5  13:05:23  -7.64  -5.13  -269.798324    2             

Converged after 5 iterations.

Dipole moment: (45.877541, -9.004816, 0.821661) |e|*Ang

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

Kinetic:       -619.898185
Potential:     +464.251228
External:        +0.000000
XC:            -124.837444
Entropy (-ST):   -0.521815
Local:          +10.946984
--------------------------
Free energy:   -270.059232
Extrapolated:  -269.798324

Fermi level: -1.64676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92925    0.23600
  0   296     -1.91017    0.23326
  0   297     -1.75172    0.18517
  0   298     -1.36948    0.01470

  1   295     -1.97012    0.24052
  1   296     -1.94583    0.23804
  1   297     -1.87088    0.22597
  1   298     -1.73995    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00054    0.03595
  1 Cu    0.00110    0.00105    0.04306
  2 Cu    0.00188    0.00121    0.04381
  3 Cu    0.00143    0.00141    0.04604
  4 Cu    0.01044   -0.01308   -0.02992
  5 Cu    0.01165   -0.00618   -0.02647
  6 Cu   -0.01216   -0.02021   -0.02367
  7 Cu   -0.00577   -0.01512   -0.01446
  8 Cu    0.01290   -0.00771   -0.01476
  9 Cu    0.00225    0.00104    0.00750
 10 Cu   -0.00363   -0.00199    0.00070
 11 Cu   -0.00369    0.00193   -0.00125
 12 Cu   -0.00557    0.00533   -0.01074
 13 Cu    0.00278    0.00376   -0.00491
 14 Cu    0.00288   -0.00229    0.02058
 15 Cu   -0.00603   -0.00048    0.01469
 16 Cu   -0.00100   -0.00107    0.04872
 17 Cu   -0.00049    0.00167    0.03659
 18 Cu    0.00126    0.00100    0.03711
 19 Cu   -0.00133    0.00077    0.04539
 20 Cu   -0.00971   -0.02582   -0.02110
 21 Cu   -0.00141   -0.01598   -0.00666
 22 Cu   -0.01264   -0.00254   -0.03783
 23 Cu    0.00031   -0.00178    0.00615
 24 Cu   -0.00128   -0.00107    0.00533
 25 Cu   -0.00075    0.00888   -0.00280
 26 Cu    0.00183   -0.00132    0.00604
 27 Cu   -0.00103   -0.00065    0.01436
 28 Cu   -0.00040    0.00907    0.01853
 29 Cu   -0.00040    0.00484    0.01442
 30 Cu   -0.00117    0.00054    0.04836
 31 Cu   -0.00102    0.00085    0.03609
 32 Cu   -0.00917   -0.00503   -0.03702
 33 Cu   -0.00348   -0.00881   -0.05517
 34 Cu   -0.00715   -0.00412   -0.01014
 35 Cu   -0.00012    0.00690   -0.00452
 36 Cu   -0.00590   -0.00188    0.01790
 37 Cu    0.01282   -0.01369   -0.09606
 38 Cu    0.00168    0.00056    0.04316
 39 Cu    0.00316    0.00057    0.04700
 40 Cu   -0.00617   -0.00706   -0.05124
 41 Cu    0.00816   -0.01191   -0.03556
 42 Cu    0.00995   -0.01030   -0.03257
 43 Cu    0.00186    0.00158    0.00272
 44 Cu    0.00161   -0.00323    0.00753
 45 Cu    0.00276    0.00490    0.02014
 46 Cu   -0.00032   -0.00130    0.01646
 47 Cu    0.00103    0.00378    0.02171
 48 H    -0.01264   -0.02956   -0.05642
 49 H     0.01327   -0.01332    0.48473
 50 H    -0.23373   -0.06144    0.07949
 51 H     0.00666   -0.03718    0.00540
 52 H     0.01073   -0.03532   -0.00721
 53 H     0.01343   -0.00289   -0.00440
 54 H     0.00837    0.01077   -0.00653
 55 H     0.07793   -0.02678   -0.04683
 56 H     0.10606   -0.00616   -0.02920
 57 H    -0.01390    0.01851   -0.00379
 58 H    -0.00407    0.00735   -0.01755
 59 H     0.01558   -0.00177   -0.02802
 60 H     0.05650    0.01945   -0.00031
 61 H     0.01177    0.01472   -0.02363
 62 H    -0.03334   -0.01388   -0.00340
 63 H     0.01942   -0.00915   -0.01496
 64 H     0.01120    0.00360   -0.00432
 65 H     0.00476   -0.00495   -0.00541
 66 O    -0.03693   -0.08774   -0.04387
 67 O     0.04470   -0.07976    0.00650
 68 O     0.00350    0.06776   -0.01164
 69 O     0.11145    0.05971   -0.07691
 70 O    -0.00939   -0.00266    0.00408
 71 O    -0.04787    0.04299    0.03897
 72 O     0.04199    0.04642   -0.01412
 73 O     0.00381   -0.02096   -0.01103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160670    1.466313   14.190668    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446538    3.685431   14.189247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734965    1.467298   14.200583    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020086    3.685168   14.203072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299083    4.405997   16.332849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016918    2.187074   16.330111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727263    4.416637   16.288299    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442909    2.185278   16.305981    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732688    5.918975   14.197677    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018519    8.137781   14.199583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299547    5.907079   14.203744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581869    8.143198   14.190678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586467    6.640498   16.290450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295976    8.858955   16.322178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016870    6.638420   16.319094    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458470   14.200516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.690489   14.190118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158271    4.415566   16.278912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582198    2.189631   16.289134    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162084    5.917102   14.188725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445942    8.139208   14.189084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725927    8.865812   16.289564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440406    6.638210   16.307709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155570    8.866350   16.280715    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321220    1.733152   19.503477    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292946    2.598586   18.276679    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395358    2.423526   19.902049    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034457    4.590766   19.657554    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195682    4.486460   18.573363    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771559    4.018287   19.614286    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393561    4.929809   18.507841    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813077    1.495648   20.219802    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735992    3.106277   20.246926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352851    6.191795   19.666597    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353666    7.080933   18.551672    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112207    6.830093   20.092201    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038611    9.027607   19.666534    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191774    8.955324   18.568609    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785578    8.477930   19.689415    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394490    9.321421   18.509913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671262    5.900369   20.064187    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606686    7.614742   20.075157    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439020    2.568110   19.344732    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047823    4.519023   19.581695    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325733    0.416516   19.531305    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312230    2.317949   20.551346    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481111    7.028980   19.564572    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049866    8.939182   19.579250    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332585    4.848892   19.526264    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109968    6.766221   20.453687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:07  -6.37   +inf  -269.798418    3             
iter:   2  13:11:12  -7.39  -4.46  -269.798421    2             
iter:   3  13:12:18  -7.18  -4.72  -269.798441    2             
iter:   4  13:13:23  -7.48  -4.94  -269.798429    2             

Converged after 4 iterations.

Dipole moment: (45.878003, -9.003436, 0.822405) |e|*Ang

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

Kinetic:       -619.909470
Potential:     +464.259304
External:        +0.000000
XC:            -124.834407
Entropy (-ST):   -0.521836
Local:          +10.947062
--------------------------
Free energy:   -270.059347
Extrapolated:  -269.798429

Fermi level: -1.64696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92950    0.23601
  0   296     -1.91036    0.23326
  0   297     -1.75191    0.18517
  0   298     -1.36963    0.01470

  1   295     -1.97033    0.24052
  1   296     -1.94601    0.23804
  1   297     -1.87074    0.22590
  1   298     -1.74012    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00026    0.03391
  1 Cu    0.00095    0.00112    0.04093
  2 Cu    0.00200    0.00149    0.04182
  3 Cu    0.00153    0.00150    0.04402
  4 Cu    0.01023   -0.01306   -0.03135
  5 Cu    0.01169   -0.00602   -0.02773
  6 Cu   -0.01224   -0.02024   -0.02531
  7 Cu   -0.00602   -0.01499   -0.01592
  8 Cu    0.01297   -0.00790   -0.01541
  9 Cu    0.00213    0.00126    0.00635
 10 Cu   -0.00397   -0.00209   -0.00044
 11 Cu   -0.00396    0.00221   -0.00242
 12 Cu   -0.00551    0.00573   -0.01087
 13 Cu    0.00255    0.00364   -0.00457
 14 Cu    0.00257   -0.00185    0.02006
 15 Cu   -0.00622   -0.00081    0.01441
 16 Cu   -0.00109   -0.00140    0.04658
 17 Cu   -0.00044    0.00159    0.03457
 18 Cu    0.00121    0.00065    0.03505
 19 Cu   -0.00145    0.00067    0.04341
 20 Cu   -0.00969   -0.02575   -0.02211
 21 Cu   -0.00166   -0.01609   -0.00791
 22 Cu   -0.01246   -0.00256   -0.03900
 23 Cu    0.00002   -0.00156    0.00546
 24 Cu   -0.00128   -0.00131    0.00450
 25 Cu   -0.00066    0.00914   -0.00340
 26 Cu    0.00202   -0.00150    0.00557
 27 Cu   -0.00065   -0.00053    0.01308
 28 Cu   -0.00021    0.00870    0.01747
 29 Cu   -0.00059    0.00473    0.01339
 30 Cu   -0.00126    0.00082    0.04628
 31 Cu   -0.00097    0.00093    0.03391
 32 Cu   -0.00896   -0.00493   -0.03835
 33 Cu   -0.00319   -0.00884   -0.05652
 34 Cu   -0.00688   -0.00441   -0.01102
 35 Cu    0.00026    0.00712   -0.00532
 36 Cu   -0.00573   -0.00136    0.01689
 37 Cu    0.01319   -0.01393   -0.09632
 38 Cu    0.00181    0.00026    0.04111
 39 Cu    0.00323    0.00046    0.04505
 40 Cu   -0.00603   -0.00701   -0.05215
 41 Cu    0.00803   -0.01188   -0.03662
 42 Cu    0.01003   -0.01049   -0.03361
 43 Cu    0.00197    0.00187    0.00222
 44 Cu    0.00136   -0.00334    0.00701
 45 Cu    0.00226    0.00462    0.01967
 46 Cu   -0.00052   -0.00117    0.01536
 47 Cu    0.00129    0.00355    0.02066
 48 H    -0.00644   -0.03765   -0.05516
 49 H     0.01368   -0.01374    0.48512
 50 H    -0.23336   -0.06033    0.08013
 51 H     0.01365   -0.03780    0.00489
 52 H     0.01112   -0.03574   -0.00745
 53 H     0.02154    0.00862   -0.00556
 54 H     0.00906    0.01161   -0.01082
 55 H     0.08201   -0.01838   -0.04253
 56 H     0.09721    0.00619   -0.03303
 57 H    -0.01173    0.01594   -0.00332
 58 H    -0.00375    0.00723   -0.01623
 59 H     0.01500   -0.00249   -0.02765
 60 H     0.03799    0.02120    0.00152
 61 H     0.00981    0.01488   -0.01504
 62 H    -0.02463   -0.00033   -0.00587
 63 H     0.01995   -0.00863   -0.01593
 64 H     0.01013    0.00079   -0.00561
 65 H     0.00503   -0.00704   -0.00420
 66 O    -0.04367   -0.07763   -0.04226
 67 O     0.03558   -0.07954    0.00706
 68 O    -0.00709    0.05128   -0.00825
 69 O     0.11886    0.03811   -0.07189
 70 O    -0.01083    0.00086    0.00394
 71 O    -0.02518    0.04276    0.03155
 72 O     0.03366    0.03204   -0.00822
 73 O     0.00473   -0.01587   -0.01060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160691    1.466298   14.190651    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446532    3.685425   14.189277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734962    1.467289   14.200585    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020086    3.685170   14.203062    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299080    4.405979   16.332848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016936    2.187078   16.330086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727274    4.416633   16.288332    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442918    2.185262   16.306013    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732693    5.918973   14.197687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018520    8.137774   14.199593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299554    5.907092   14.203744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581887    8.143206   14.190696    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586470    6.640485   16.290447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295979    8.858966   16.322211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016875    6.638421   16.319134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298634    1.458454   14.200476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582934    3.690499   14.190072    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158267    4.415548   16.278962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582191    2.189646   16.289102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162097    5.917090   14.188737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445949    8.139183   14.189094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725938    8.865819   16.289596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440417    6.638200   16.307754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155585    8.866346   16.280749    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321034    1.733284   19.503477    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292874    2.598576   18.276722    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395402    2.423497   19.902402    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034435    4.590709   19.657585    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195743    4.486309   18.573382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771513    4.018132   19.614316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393568    4.929828   18.507884    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813167    1.495549   20.220118    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736329    3.106031   20.247366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352798    6.191872   19.666601    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353659    7.080957   18.551630    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112187    6.830068   20.092163    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038939    9.027613   19.666510    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191859    8.955382   18.568515    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785402    8.477764   19.689449    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394564    9.321363   18.509897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671272    5.900365   20.064196    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606660    7.614768   20.075150    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439159    2.567884   19.344811    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048067    4.518789   19.581711    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325923    0.416838   19.531245    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312203    2.318325   20.551818    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481122    7.028935   19.564613    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049451    8.939242   19.579483    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332805    4.849176   19.526176    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109933    6.766078   20.453652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:35  -5.16   +inf  -269.802924    2             
iter:   2  13:20:40  -4.78  -3.42  -269.801394    2             
iter:   3  13:21:45  -5.69  -3.48  -269.798512    2             
iter:   4  13:22:51  -6.56  -4.71  -269.798518    2             
iter:   5  13:23:56  -7.35  -4.79  -269.798514    2             
iter:   6  13:25:01  -7.29  -4.81  -269.798509    2             
iter:   7  13:26:07  -8.27  -5.23  -269.798504    2             

Converged after 7 iterations.

Dipole moment: (45.878654, -9.002661, 0.821781) |e|*Ang

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

Kinetic:       -619.913800
Potential:     +464.260564
External:        +0.000000
XC:            -124.831540
Entropy (-ST):   -0.521831
Local:          +10.947187
--------------------------
Free energy:   -270.059419
Extrapolated:  -269.798504

Fermi level: -1.64691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92946    0.23601
  0   296     -1.91032    0.23326
  0   297     -1.75188    0.18518
  0   298     -1.36958    0.01470

  1   295     -1.97029    0.24052
  1   296     -1.94598    0.23804
  1   297     -1.87093    0.22595
  1   298     -1.74009    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00092    0.03553
  1 Cu    0.00122    0.00094    0.04268
  2 Cu    0.00178    0.00085    0.04330
  3 Cu    0.00131    0.00130    0.04564
  4 Cu    0.01046   -0.01295   -0.03014
  5 Cu    0.01169   -0.00644   -0.02698
  6 Cu   -0.01222   -0.02012   -0.02419
  7 Cu   -0.00575   -0.01538   -0.01492
  8 Cu    0.01267   -0.00764   -0.01427
  9 Cu    0.00243    0.00106    0.00739
 10 Cu   -0.00345   -0.00200    0.00075
 11 Cu   -0.00368    0.00194   -0.00111
 12 Cu   -0.00548    0.00526   -0.00972
 13 Cu    0.00279    0.00349   -0.00322
 14 Cu    0.00294   -0.00240    0.02091
 15 Cu   -0.00586   -0.00036    0.01504
 16 Cu   -0.00085   -0.00072    0.04827
 17 Cu   -0.00046    0.00174    0.03611
 18 Cu    0.00125    0.00136    0.03673
 19 Cu   -0.00123    0.00089    0.04497
 20 Cu   -0.00963   -0.02585   -0.02160
 21 Cu   -0.00135   -0.01575   -0.00710
 22 Cu   -0.01269   -0.00218   -0.03845
 23 Cu    0.00054   -0.00184    0.00625
 24 Cu   -0.00106   -0.00105    0.00532
 25 Cu   -0.00093    0.00888   -0.00270
 26 Cu    0.00142   -0.00136    0.00608
 27 Cu   -0.00134   -0.00054    0.01498
 28 Cu   -0.00067    0.00919    0.01945
 29 Cu   -0.00033    0.00488    0.01475
 30 Cu   -0.00106    0.00020    0.04791
 31 Cu   -0.00103    0.00075    0.03559
 32 Cu   -0.00921   -0.00534   -0.03762
 33 Cu   -0.00344   -0.00871   -0.05560
 34 Cu   -0.00712   -0.00415   -0.00971
 35 Cu   -0.00028    0.00681   -0.00410
 36 Cu   -0.00608   -0.00215    0.01793
 37 Cu    0.01249   -0.01362   -0.09485
 38 Cu    0.00153    0.00093    0.04272
 39 Cu    0.00304    0.00066    0.04646
 40 Cu   -0.00629   -0.00716   -0.05183
 41 Cu    0.00824   -0.01199   -0.03609
 42 Cu    0.00996   -0.01015   -0.03301
 43 Cu    0.00171    0.00161    0.00273
 44 Cu    0.00174   -0.00302    0.00765
 45 Cu    0.00340    0.00506    0.02185
 46 Cu   -0.00013   -0.00121    0.01636
 47 Cu    0.00079    0.00383    0.02167
 48 H     0.00331   -0.05045   -0.05366
 49 H     0.01400   -0.01408    0.48554
 50 H    -0.23276   -0.05892    0.07967
 51 H     0.02321   -0.03829    0.00408
 52 H     0.01129   -0.03560   -0.00721
 53 H     0.03283    0.02508   -0.00691
 54 H     0.00964    0.01222   -0.01542
 55 H     0.08727   -0.00779   -0.03833
 56 H     0.08370    0.02328   -0.04085
 57 H    -0.00859    0.01216   -0.00295
 58 H    -0.00340    0.00728   -0.01373
 59 H     0.01446   -0.00298   -0.02728
 60 H     0.01091    0.02351    0.00342
 61 H     0.00801    0.01487   -0.00351
 62 H    -0.01226    0.01877   -0.00896
 63 H     0.01976   -0.00806   -0.01577
 64 H     0.00828   -0.00339   -0.00804
 65 H     0.00583   -0.01008   -0.00256
 66 O    -0.06226   -0.05691   -0.04716
 67 O     0.02000   -0.07531    0.00713
 68 O    -0.02761    0.02046   -0.00168
 69 O     0.13197   -0.00841   -0.07213
 70 O    -0.01594    0.00862   -0.00240
 71 O     0.02218    0.03922    0.00825
 72 O     0.01570    0.00558    0.00108
 73 O     0.00637   -0.00345   -0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160692    1.466297   14.190650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446532    3.685424   14.189280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734962    1.467289   14.200586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020086    3.685170   14.203062    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299080    4.405977   16.332849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016937    2.187078   16.330084    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727276    4.416632   16.288334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442919    2.185261   16.306015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732694    5.918972   14.197687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018521    8.137774   14.199593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299554    5.907092   14.203744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581888    8.143206   14.190697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586470    6.640484   16.290448    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295978    8.858968   16.322215    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016875    6.638421   16.319138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458453   14.200474    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582934    3.690499   14.190069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158266    4.415546   16.278966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582190    2.189647   16.289100    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162098    5.917088   14.188738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445950    8.139182   14.189095    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725940    8.865820   16.289600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440418    6.638199   16.307758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155585    8.866346   16.280752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321030    1.733282   19.503479    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292868    2.598575   18.276724    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395407    2.423496   19.902428    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034443    4.590704   19.657586    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195748    4.486297   18.573383    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771521    4.018137   19.614316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393569    4.929830   18.507882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813179    1.495553   20.220147    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736341    3.106030   20.247392    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352797    6.191874   19.666602    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353659    7.080958   18.551629    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112185    6.830066   20.092161    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038938    9.027615   19.666511    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191863    8.955386   18.568519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785401    8.477770   19.689448    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394570    9.321360   18.509896    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671271    5.900360   20.064194    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606659    7.614766   20.075151    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439155    2.567884   19.344816    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048072    4.518775   19.581711    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325921    0.416837   19.531246    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312211    2.318315   20.551856    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481119    7.028939   19.564612    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049457    8.939244   19.579484    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332808    4.849176   19.526177    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109932    6.766077   20.453649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:02  -6.35   +inf  -269.798830    2             
iter:   2  13:30:08  -5.98  -4.03  -269.798652    2             
iter:   3  13:31:13  -6.93  -4.09  -269.798509    2             
iter:   4  13:32:18  -7.73  -5.30  -269.798511    2             

Converged after 4 iterations.

Dipole moment: (45.878673, -9.003245, 0.821331) |e|*Ang

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

Kinetic:       -619.931183
Potential:     +464.276331
External:        +0.000000
XC:            -124.829799
Entropy (-ST):   -0.521825
Local:          +10.947053
--------------------------
Free energy:   -270.059424
Extrapolated:  -269.798511

Fermi level: -1.64692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92948    0.23601
  0   296     -1.91034    0.23326
  0   297     -1.75189    0.18518
  0   298     -1.36960    0.01470

  1   295     -1.97030    0.24052
  1   296     -1.94600    0.23804
  1   297     -1.87110    0.22598
  1   298     -1.74011    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00115    0.03620
  1 Cu    0.00132    0.00090    0.04342
  2 Cu    0.00170    0.00062    0.04392
  3 Cu    0.00123    0.00124    0.04633
  4 Cu    0.01058   -0.01298   -0.02958
  5 Cu    0.01164   -0.00656   -0.02657
  6 Cu   -0.01216   -0.02010   -0.02362
  7 Cu   -0.00560   -0.01545   -0.01443
  8 Cu    0.01258   -0.00752   -0.01383
  9 Cu    0.00251    0.00094    0.00792
 10 Cu   -0.00323   -0.00198    0.00137
 11 Cu   -0.00350    0.00178   -0.00044
 12 Cu   -0.00583    0.00514   -0.00937
 13 Cu    0.00254    0.00396   -0.00302
 14 Cu    0.00314   -0.00272    0.02144
 15 Cu   -0.00574   -0.00044    0.01617
 16 Cu   -0.00078   -0.00046    0.04903
 17 Cu   -0.00046    0.00180    0.03683
 18 Cu    0.00127    0.00163    0.03740
 19 Cu   -0.00116    0.00094    0.04560
 20 Cu   -0.00963   -0.02587   -0.02142
 21 Cu   -0.00118   -0.01567   -0.00674
 22 Cu   -0.01277   -0.00219   -0.03818
 23 Cu    0.00071   -0.00194    0.00667
 24 Cu   -0.00105   -0.00092    0.00583
 25 Cu   -0.00098    0.00874   -0.00234
 26 Cu    0.00129   -0.00133    0.00632
 27 Cu   -0.00136   -0.00090    0.01529
 28 Cu   -0.00061    0.00952    0.01892
 29 Cu   -0.00045    0.00447    0.01503
 30 Cu   -0.00097   -0.00003    0.04864
 31 Cu   -0.00104    0.00070    0.03637
 32 Cu   -0.00930   -0.00539   -0.03722
 33 Cu   -0.00363   -0.00869   -0.05513
 34 Cu   -0.00723   -0.00395   -0.00917
 35 Cu   -0.00051    0.00665   -0.00364
 36 Cu   -0.00592   -0.00233    0.01824
 37 Cu    0.01257   -0.01359   -0.09395
 38 Cu    0.00144    0.00117    0.04340
 39 Cu    0.00296    0.00073    0.04710
 40 Cu   -0.00634   -0.00718   -0.05171
 41 Cu    0.00830   -0.01202   -0.03588
 42 Cu    0.00989   -0.01003   -0.03273
 43 Cu    0.00162    0.00150    0.00300
 44 Cu    0.00191   -0.00294    0.00805
 45 Cu    0.00299    0.00538    0.02247
 46 Cu    0.00003   -0.00131    0.01707
 47 Cu    0.00121    0.00426    0.02166
 48 H     0.00362   -0.05043   -0.05393
 49 H     0.01413   -0.01399    0.48576
 50 H    -0.23242   -0.05860    0.07914
 51 H     0.02286   -0.03822    0.00419
 52 H     0.01130   -0.03532   -0.00752
 53 H     0.03256    0.02496   -0.00665
 54 H     0.00949    0.01207   -0.01556
 55 H     0.08693   -0.00774   -0.03879
 56 H     0.08312    0.02327   -0.04188
 57 H    -0.00867    0.01202   -0.00307
 58 H    -0.00344    0.00704   -0.01347
 59 H     0.01457   -0.00304   -0.02716
 60 H     0.01081    0.02353    0.00307
 61 H     0.00785    0.01482   -0.00312
 62 H    -0.01223    0.01835   -0.00851
 63 H     0.01978   -0.00774   -0.01627
 64 H     0.00830   -0.00342   -0.00810
 65 H     0.00579   -0.01018   -0.00233
 66 O    -0.06443   -0.05465   -0.04895
 67 O     0.01845   -0.07544    0.00766
 68 O    -0.02855    0.01744   -0.00151
 69 O     0.13273   -0.01328   -0.07098
 70 O    -0.01676    0.00796   -0.00346
 71 O     0.02633    0.03841    0.00479
 72 O     0.01270    0.00251    0.00170
 73 O     0.00650   -0.00318   -0.00992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160695    1.466295   14.190649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446531    3.685423   14.189285    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734963    1.467288   14.200587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020087    3.685170   14.203061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299079    4.405973   16.332850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016940    2.187078   16.330081    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727278    4.416631   16.288340    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442921    2.185259   16.306021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732695    5.918971   14.197689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018521    8.137773   14.199595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299555    5.907094   14.203745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581890    8.143208   14.190700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586469    6.640482   16.290449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295978    8.858970   16.322221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016877    6.638421   16.319145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458452   14.200469    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582935    3.690500   14.190063    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158265    4.415542   16.278975    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582187    2.189650   16.289098    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162099    5.917086   14.188740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445952    8.139178   14.189097    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725944    8.865822   16.289607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440420    6.638198   16.307766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155587    8.866346   16.280758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321022    1.733278   19.503483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292858    2.598572   18.276727    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395417    2.423495   19.902480    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034459    4.590695   19.657589    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195758    4.486275   18.573387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771536    4.018145   19.614318    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393572    4.929835   18.507879    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813203    1.495561   20.220204    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736364    3.106028   20.247444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352795    6.191878   19.666603    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353659    7.080962   18.551628    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112181    6.830060   20.092156    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038935    9.027620   19.666512    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191871    8.955395   18.568528    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785399    8.477782   19.689446    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394581    9.321352   18.509894    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671269    5.900351   20.064191    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606656    7.614764   20.075153    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439146    2.567887   19.344823    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048082    4.518746   19.581713    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325915    0.416832   19.531247    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312228    2.318289   20.551932    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481112    7.028946   19.564609    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049473    8.939247   19.579484    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332811    4.849174   19.526180    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109929    6.766077   20.453644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:12  -6.21   +inf  -269.798828    2             
iter:   2  13:36:18  -5.82  -3.95  -269.798854    2             
iter:   3  13:37:23  -6.72  -4.02  -269.798521    2             
iter:   4  13:38:28  -7.57  -5.27  -269.798516    2             

Converged after 4 iterations.

Dipole moment: (45.878625, -9.004038, 0.821693) |e|*Ang

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

Kinetic:       -619.911392
Potential:     +464.258231
External:        +0.000000
XC:            -124.831656
Entropy (-ST):   -0.521831
Local:          +10.947216
--------------------------
Free energy:   -270.059431
Extrapolated:  -269.798516

Fermi level: -1.64692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92947    0.23601
  0   296     -1.91033    0.23326
  0   297     -1.75189    0.18518
  0   298     -1.36958    0.01470

  1   295     -1.97029    0.24052
  1   296     -1.94599    0.23804
  1   297     -1.87096    0.22596
  1   298     -1.74009    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00123   -0.00094    0.03543
  1 Cu    0.00122    0.00095    0.04259
  2 Cu    0.00176    0.00084    0.04318
  3 Cu    0.00137    0.00132    0.04554
  4 Cu    0.01051   -0.01295   -0.03011
  5 Cu    0.01171   -0.00647   -0.02689
  6 Cu   -0.01226   -0.02011   -0.02414
  7 Cu   -0.00571   -0.01542   -0.01489
  8 Cu    0.01262   -0.00761   -0.01424
  9 Cu    0.00243    0.00106    0.00741
 10 Cu   -0.00341   -0.00200    0.00081
 11 Cu   -0.00363    0.00194   -0.00104
 12 Cu   -0.00556    0.00531   -0.00996
 13 Cu    0.00278    0.00362   -0.00347
 14 Cu    0.00296   -0.00246    0.02063
 15 Cu   -0.00588   -0.00038    0.01512
 16 Cu   -0.00091   -0.00067    0.04820
 17 Cu   -0.00053    0.00174    0.03607
 18 Cu    0.00132    0.00138    0.03662
 19 Cu   -0.00122    0.00086    0.04486
 20 Cu   -0.00968   -0.02586   -0.02159
 21 Cu   -0.00130   -0.01572   -0.00707
 22 Cu   -0.01275   -0.00217   -0.03843
 23 Cu    0.00056   -0.00185    0.00623
 24 Cu   -0.00103   -0.00105    0.00542
 25 Cu   -0.00090    0.00886   -0.00267
 26 Cu    0.00141   -0.00142    0.00608
 27 Cu   -0.00129   -0.00055    0.01486
 28 Cu   -0.00051    0.00920    0.01893
 29 Cu   -0.00028    0.00479    0.01455
 30 Cu   -0.00111    0.00016    0.04784
 31 Cu   -0.00109    0.00076    0.03550
 32 Cu   -0.00926   -0.00536   -0.03755
 33 Cu   -0.00347   -0.00869   -0.05552
 34 Cu   -0.00710   -0.00412   -0.00957
 35 Cu   -0.00031    0.00680   -0.00397
 36 Cu   -0.00602   -0.00206    0.01750
 37 Cu    0.01252   -0.01374   -0.09475
 38 Cu    0.00154    0.00094    0.04263
 39 Cu    0.00309    0.00065    0.04640
 40 Cu   -0.00632   -0.00717   -0.05178
 41 Cu    0.00832   -0.01202   -0.03608
 42 Cu    0.00999   -0.01012   -0.03294
 43 Cu    0.00167    0.00163    0.00275
 44 Cu    0.00174   -0.00304    0.00766
 45 Cu    0.00323    0.00503    0.02178
 46 Cu   -0.00021   -0.00128    0.01637
 47 Cu    0.00079    0.00385    0.02116
 48 H     0.00374   -0.05069   -0.05383
 49 H     0.01402   -0.01409    0.48538
 50 H    -0.23244   -0.05875    0.07929
 51 H     0.02288   -0.03828    0.00422
 52 H     0.01136   -0.03545   -0.00734
 53 H     0.03251    0.02479   -0.00658
 54 H     0.00952    0.01215   -0.01512
 55 H     0.08653   -0.00854   -0.03875
 56 H     0.08348    0.02287   -0.04135
 57 H    -0.00865    0.01212   -0.00309
 58 H    -0.00348    0.00713   -0.01376
 59 H     0.01465   -0.00298   -0.02725
 60 H     0.01110    0.02353    0.00311
 61 H     0.00800    0.01483   -0.00385
 62 H    -0.01230    0.01834   -0.00850
 63 H     0.01973   -0.00777   -0.01560
 64 H     0.00839   -0.00332   -0.00806
 65 H     0.00577   -0.01015   -0.00239
 66 O    -0.06385   -0.05607   -0.04739
 67 O     0.01939   -0.07598    0.00846
 68 O    -0.02781    0.01917   -0.00072
 69 O     0.13236   -0.01105   -0.07001
 70 O    -0.01663    0.00781   -0.00289
 71 O     0.02446    0.03867    0.00606
 72 O     0.01388    0.00404    0.00205
 73 O     0.00639   -0.00321   -0.01022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160698    1.466293   14.190647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446531    3.685421   14.189293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734964    1.467286   14.200589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020088    3.685169   14.203061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299079    4.405967   16.332851    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016945    2.187079   16.330077    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727282    4.416628   16.288348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442924    2.185256   16.306028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732698    5.918970   14.197692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018523    8.137773   14.199598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299556    5.907096   14.203745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581892    8.143210   14.190704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586468    6.640479   16.290451    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295977    8.858974   16.322231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016879    6.638421   16.319156    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458449   14.200462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582936    3.690502   14.190054    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158263    4.415536   16.278987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582184    2.189655   16.289094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162101    5.917082   14.188743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445954    8.139174   14.189099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725949    8.865825   16.289618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440423    6.638195   16.307777    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155589    8.866346   16.280766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321009    1.733271   19.503488    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292843    2.598569   18.276732    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395432    2.423494   19.902558    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034483    4.590680   19.657594    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195773    4.486240   18.573392    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771558    4.018157   19.614320    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393575    4.929841   18.507875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813239    1.495573   20.220290    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736399    3.106025   20.247522    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352792    6.191884   19.666605    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353659    7.080966   18.551625    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112174    6.830053   20.092149    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038931    9.027628   19.666512    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191884    8.955408   18.568540    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785396    8.477800   19.689445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394598    9.321342   18.509891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671266    5.900338   20.064186    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606652    7.614761   20.075156    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439132    2.567890   19.344835    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048096    4.518704   19.581717    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325906    0.416825   19.531249    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312255    2.318252   20.552047    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481103    7.028955   19.564605    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049497    8.939251   19.579483    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332816    4.849170   19.526185    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109925    6.766076   20.453636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:29  -6.78   +inf  -269.798673    2             
iter:   2  13:43:34  -6.37  -4.23  -269.798575    2             
iter:   3  13:44:39  -7.30  -4.28  -269.798530    2             
iter:   4  13:45:45  -8.15  -5.50  -269.798530    2             

Converged after 4 iterations.

Dipole moment: (45.878259, -9.005477, 0.821524) |e|*Ang

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

Kinetic:       -619.928966
Potential:     +464.273620
External:        +0.000000
XC:            -124.829561
Entropy (-ST):   -0.521827
Local:          +10.947290
--------------------------
Free energy:   -270.059444
Extrapolated:  -269.798530

Fermi level: -1.64692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92948    0.23601
  0   296     -1.91034    0.23326
  0   297     -1.75190    0.18518
  0   298     -1.36959    0.01470

  1   295     -1.97030    0.24052
  1   296     -1.94600    0.23804
  1   297     -1.87104    0.22597
  1   298     -1.74010    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00131   -0.00104    0.03555
  1 Cu    0.00125    0.00097    0.04271
  2 Cu    0.00173    0.00070    0.04337
  3 Cu    0.00143    0.00133    0.04568
  4 Cu    0.01061   -0.01290   -0.02977
  5 Cu    0.01174   -0.00652   -0.02660
  6 Cu   -0.01230   -0.02005   -0.02385
  7 Cu   -0.00566   -0.01547   -0.01462
  8 Cu    0.01256   -0.00762   -0.01367
  9 Cu    0.00245    0.00112    0.00787
 10 Cu   -0.00337   -0.00202    0.00130
 11 Cu   -0.00357    0.00198   -0.00057
 12 Cu   -0.00561    0.00536   -0.00975
 13 Cu    0.00253    0.00392   -0.00328
 14 Cu    0.00293   -0.00252    0.02096
 15 Cu   -0.00597   -0.00039    0.01562
 16 Cu   -0.00099   -0.00056    0.04833
 17 Cu   -0.00061    0.00174    0.03621
 18 Cu    0.00141    0.00151    0.03674
 19 Cu   -0.00119    0.00085    0.04502
 20 Cu   -0.00972   -0.02591   -0.02137
 21 Cu   -0.00124   -0.01565   -0.00683
 22 Cu   -0.01284   -0.00213   -0.03815
 23 Cu    0.00061   -0.00186    0.00668
 24 Cu   -0.00100   -0.00112    0.00576
 25 Cu   -0.00090    0.00884   -0.00229
 26 Cu    0.00138   -0.00153    0.00642
 27 Cu   -0.00114   -0.00082    0.01474
 28 Cu   -0.00037    0.00929    0.01853
 29 Cu   -0.00042    0.00444    0.01445
 30 Cu   -0.00116    0.00005    0.04798
 31 Cu   -0.00117    0.00078    0.03567
 32 Cu   -0.00934   -0.00542   -0.03724
 33 Cu   -0.00351   -0.00865   -0.05520
 34 Cu   -0.00708   -0.00406   -0.00914
 35 Cu   -0.00040    0.00681   -0.00342
 36 Cu   -0.00595   -0.00212    0.01780
 37 Cu    0.01282   -0.01362   -0.09436
 38 Cu    0.00152    0.00104    0.04273
 39 Cu    0.00315    0.00064    0.04651
 40 Cu   -0.00635   -0.00721   -0.05152
 41 Cu    0.00841   -0.01209   -0.03586
 42 Cu    0.01002   -0.01007   -0.03269
 43 Cu    0.00160    0.00166    0.00318
 44 Cu    0.00174   -0.00305    0.00817
 45 Cu    0.00277    0.00513    0.02189
 46 Cu   -0.00022   -0.00131    0.01648
 47 Cu    0.00111    0.00405    0.02114
 48 H     0.00335   -0.05007   -0.05395
 49 H     0.01397   -0.01402    0.48589
 50 H    -0.23212   -0.05879    0.07904
 51 H     0.02250   -0.03838    0.00422
 52 H     0.01141   -0.03558   -0.00768
 53 H     0.03187    0.02385   -0.00652
 54 H     0.00949    0.01206   -0.01512
 55 H     0.08611   -0.00951   -0.03898
 56 H     0.08406    0.02194   -0.04089
 57 H    -0.00892    0.01243   -0.00312
 58 H    -0.00348    0.00711   -0.01369
 59 H     0.01470   -0.00292   -0.02729
 60 H     0.01249    0.02341    0.00299
 61 H     0.00808    0.01487   -0.00383
 62 H    -0.01300    0.01722   -0.00832
 63 H     0.01973   -0.00778   -0.01593
 64 H     0.00858   -0.00294   -0.00791
 65 H     0.00571   -0.00994   -0.00253
 66 O    -0.06387   -0.05575   -0.04802
 67 O     0.01893   -0.07604    0.00810
 68 O    -0.02755    0.01891   -0.00173
 69 O     0.13218   -0.00957   -0.06944
 70 O    -0.01619    0.00750   -0.00283
 71 O     0.02383    0.03873    0.00608
 72 O     0.01395    0.00394    0.00136
 73 O     0.00624   -0.00410   -0.00997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160703    1.466289   14.190645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446530    3.685418   14.189304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734966    1.467284   14.200592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020089    3.685169   14.203060    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299078    4.405959   16.332852    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016951    2.187080   16.330071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727287    4.416625   16.288358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442928    2.185252   16.306039    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732702    5.918968   14.197696    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018524    8.137772   14.199601    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299557    5.907098   14.203746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581896    8.143213   14.190709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586467    6.640475   16.290453    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295977    8.858980   16.322243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016882    6.638422   16.319170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458445   14.200452    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582937    3.690504   14.190042    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158261    4.415528   16.279003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582179    2.189661   16.289089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162104    5.917077   14.188747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445958    8.139167   14.189103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725956    8.865829   16.289632    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440428    6.638192   16.307792    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155593    8.866346   16.280777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320993    1.733263   19.503495    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292822    2.598564   18.276739    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395453    2.423493   19.902662    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034514    4.590661   19.657600    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195792    4.486195   18.573399    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771587    4.018173   19.614323    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393580    4.929850   18.507869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813286    1.495587   20.220405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736446    3.106020   20.247626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352788    6.191893   19.666608    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353658    7.080973   18.551622    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112166    6.830042   20.092139    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038928    9.027638   19.666513    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191901    8.955425   18.568555    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785391    8.477823   19.689443    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394620    9.321328   18.509886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671262    5.900320   20.064180    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606647    7.614756   20.075161    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439113    2.567895   19.344850    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048116    4.518646   19.581722    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325895    0.416816   19.531252    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312290    2.318203   20.552202    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481090    7.028968   19.564600    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049529    8.939258   19.579483    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332823    4.849166   19.526191    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109920    6.766074   20.453626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:29  -6.67   +inf  -269.798622    2             
iter:   2  13:49:35  -6.37  -4.23  -269.798656    2             
iter:   3  13:50:40  -7.32  -4.29  -269.798548    2             
iter:   4  13:51:45  -7.98  -5.32  -269.798543    2             

Converged after 4 iterations.

Dipole moment: (45.878055, -9.007051, 0.821598) |e|*Ang

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

Kinetic:       -619.919426
Potential:     +464.264484
External:        +0.000000
XC:            -124.830140
Entropy (-ST):   -0.521832
Local:          +10.947454
--------------------------
Free energy:   -270.059459
Extrapolated:  -269.798543

Fermi level: -1.64694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92950    0.23601
  0   296     -1.91036    0.23326
  0   297     -1.75191    0.18518
  0   298     -1.36960    0.01469

  1   295     -1.97031    0.24052
  1   296     -1.94601    0.23804
  1   297     -1.87101    0.22596
  1   298     -1.74011    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00123   -0.00097    0.03551
  1 Cu    0.00121    0.00098    0.04268
  2 Cu    0.00177    0.00084    0.04335
  3 Cu    0.00137    0.00134    0.04561
  4 Cu    0.01050   -0.01290   -0.03003
  5 Cu    0.01171   -0.00650   -0.02686
  6 Cu   -0.01225   -0.02005   -0.02414
  7 Cu   -0.00573   -0.01545   -0.01487
  8 Cu    0.01256   -0.00759   -0.01403
  9 Cu    0.00245    0.00119    0.00746
 10 Cu   -0.00341   -0.00204    0.00097
 11 Cu   -0.00362    0.00202   -0.00091
 12 Cu   -0.00555    0.00556   -0.00977
 13 Cu    0.00268    0.00365   -0.00326
 14 Cu    0.00289   -0.00231    0.02083
 15 Cu   -0.00594   -0.00037    0.01540
 16 Cu   -0.00092   -0.00064    0.04830
 17 Cu   -0.00052    0.00171    0.03619
 18 Cu    0.00132    0.00142    0.03672
 19 Cu   -0.00123    0.00084    0.04501
 20 Cu   -0.00968   -0.02591   -0.02154
 21 Cu   -0.00130   -0.01569   -0.00700
 22 Cu   -0.01274   -0.00213   -0.03837
 23 Cu    0.00052   -0.00183    0.00640
 24 Cu   -0.00105   -0.00114    0.00563
 25 Cu   -0.00089    0.00885   -0.00250
 26 Cu    0.00140   -0.00156    0.00623
 27 Cu   -0.00125   -0.00057    0.01505
 28 Cu   -0.00045    0.00904    0.01892
 29 Cu   -0.00031    0.00474    0.01467
 30 Cu   -0.00111    0.00014    0.04792
 31 Cu   -0.00108    0.00078    0.03559
 32 Cu   -0.00925   -0.00539   -0.03753
 33 Cu   -0.00345   -0.00864   -0.05549
 34 Cu   -0.00708   -0.00408   -0.00933
 35 Cu   -0.00033    0.00687   -0.00367
 36 Cu   -0.00597   -0.00187    0.01764
 37 Cu    0.01265   -0.01382   -0.09446
 38 Cu    0.00154    0.00095    0.04276
 39 Cu    0.00310    0.00062    0.04652
 40 Cu   -0.00629   -0.00723   -0.05169
 41 Cu    0.00831   -0.01210   -0.03600
 42 Cu    0.00997   -0.01010   -0.03284
 43 Cu    0.00166    0.00169    0.00291
 44 Cu    0.00174   -0.00308    0.00787
 45 Cu    0.00311    0.00489    0.02191
 46 Cu   -0.00024   -0.00126    0.01653
 47 Cu    0.00084    0.00377    0.02131
 48 H     0.00344   -0.05021   -0.05390
 49 H     0.01380   -0.01404    0.48577
 50 H    -0.23205   -0.05898    0.07904
 51 H     0.02239   -0.03851    0.00428
 52 H     0.01145   -0.03574   -0.00754
 53 H     0.03156    0.02332   -0.00637
 54 H     0.00948    0.01205   -0.01447
 55 H     0.08550   -0.01081   -0.03908
 56 H     0.08459    0.02109   -0.04021
 57 H    -0.00900    0.01261   -0.00315
 58 H    -0.00354    0.00718   -0.01392
 59 H     0.01479   -0.00282   -0.02738
 60 H     0.01327    0.02335    0.00293
 61 H     0.00833    0.01489   -0.00465
 62 H    -0.01329    0.01679   -0.00820
 63 H     0.01965   -0.00785   -0.01519
 64 H     0.00870   -0.00272   -0.00782
 65 H     0.00569   -0.00985   -0.00267
 66 O    -0.06396   -0.05643   -0.04726
 67 O     0.01952   -0.07665    0.00885
 68 O    -0.02681    0.02008   -0.00129
 69 O     0.13202   -0.00779   -0.06803
 70 O    -0.01625    0.00701   -0.00281
 71 O     0.02268    0.03892    0.00642
 72 O     0.01444    0.00487    0.00152
 73 O     0.00608   -0.00422   -0.01007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160709    1.466284   14.190641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446529    3.685415   14.189318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734968    1.467282   14.200595    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020091    3.685169   14.203059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299077    4.405950   16.332854    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016958    2.187081   16.330063    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727294    4.416621   16.288371    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442933    2.185247   16.306052    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732706    5.918966   14.197701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018526    8.137770   14.199606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299559    5.907102   14.203746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581900    8.143216   14.190716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586466    6.640470   16.290456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295976    8.858986   16.322258    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016885    6.638422   16.319188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298632    1.458441   14.200440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582938    3.690506   14.190027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158258    4.415519   16.279022    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582173    2.189668   16.289082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162107    5.917071   14.188752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445962    8.139159   14.189107    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725964    8.865834   16.289650    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440433    6.638188   16.307811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155597    8.866346   16.280791    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320972    1.733253   19.503503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292796    2.598558   18.276748    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395479    2.423491   19.902793    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034552    4.590636   19.657609    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195817    4.486137   18.573407    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771622    4.018191   19.614327    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393586    4.929862   18.507863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813343    1.495602   20.220548    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736506    3.106012   20.247758    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352783    6.191904   19.666611    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353658    7.080981   18.551618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112155    6.830030   20.092127    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038925    9.027650   19.666514    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191923    8.955447   18.568574    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785384    8.477850   19.689440    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394648    9.321310   18.509881    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671257    5.900298   20.064172    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606640    7.614751   20.075166    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439090    2.567900   19.344870    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048140    4.518573   19.581730    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325883    0.416805   19.531255    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312333    2.318145   20.552399    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481075    7.028982   19.564593    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049567    8.939266   19.579482    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332832    4.849160   19.526198    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109913    6.766071   20.453614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:39  -7.31   +inf  -269.798600    2             
iter:   2  13:55:45  -7.34  -4.68  -269.798566    2             
iter:   3  13:56:50  -8.22  -4.73  -269.798567    2             

Converged after 3 iterations.

Dipole moment: (45.877564, -9.008821, 0.821680) |e|*Ang

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

Kinetic:       -619.941355
Potential:     +464.283472
External:        +0.000000
XC:            -124.827396
Entropy (-ST):   -0.521824
Local:          +10.947623
--------------------------
Free energy:   -270.059479
Extrapolated:  -269.798567

Fermi level: -1.64683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92934    0.23600
  0   296     -1.91025    0.23326
  0   297     -1.75181    0.18519
  0   298     -1.36950    0.01470

  1   295     -1.97017    0.24052
  1   296     -1.94590    0.23804
  1   297     -1.87093    0.22597
  1   298     -1.73999    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00043    0.03559
  1 Cu    0.00114    0.00094    0.04280
  2 Cu    0.00185    0.00134    0.04348
  3 Cu    0.00138    0.00129    0.04575
  4 Cu    0.01042   -0.01333   -0.02976
  5 Cu    0.01169   -0.00609   -0.02650
  6 Cu   -0.01224   -0.02046   -0.02395
  7 Cu   -0.00581   -0.01500   -0.01458
  8 Cu    0.01268   -0.00753   -0.01399
  9 Cu    0.00244    0.00070    0.00742
 10 Cu   -0.00362   -0.00198    0.00091
 11 Cu   -0.00372    0.00158   -0.00095
 12 Cu   -0.00555    0.00524   -0.01015
 13 Cu    0.00232    0.00383   -0.00378
 14 Cu    0.00269   -0.00265    0.02031
 15 Cu   -0.00605   -0.00048    0.01489
 16 Cu   -0.00094   -0.00117    0.04831
 17 Cu   -0.00047    0.00177    0.03620
 18 Cu    0.00127    0.00090    0.03674
 19 Cu   -0.00129    0.00088    0.04500
 20 Cu   -0.00966   -0.02550   -0.02114
 21 Cu   -0.00135   -0.01615   -0.00672
 22 Cu   -0.01266   -0.00258   -0.03809
 23 Cu    0.00039   -0.00187    0.00652
 24 Cu   -0.00119   -0.00070    0.00554
 25 Cu   -0.00087    0.00872   -0.00247
 26 Cu    0.00157   -0.00117    0.00611
 27 Cu   -0.00088   -0.00069    0.01430
 28 Cu   -0.00032    0.00941    0.01794
 29 Cu   -0.00063    0.00450    0.01390
 30 Cu   -0.00113    0.00066    0.04802
 31 Cu   -0.00103    0.00075    0.03572
 32 Cu   -0.00913   -0.00495   -0.03719
 33 Cu   -0.00338   -0.00908   -0.05522
 34 Cu   -0.00700   -0.00392   -0.00945
 35 Cu   -0.00022    0.00638   -0.00359
 36 Cu   -0.00578   -0.00224    0.01718
 37 Cu    0.01310   -0.01375   -0.09471
 38 Cu    0.00161    0.00043    0.04277
 39 Cu    0.00311    0.00068    0.04652
 40 Cu   -0.00623   -0.00680   -0.05129
 41 Cu    0.00824   -0.01167   -0.03566
 42 Cu    0.00996   -0.01056   -0.03255
 43 Cu    0.00174    0.00169    0.00302
 44 Cu    0.00168   -0.00254    0.00802
 45 Cu    0.00247    0.00525    0.02118
 46 Cu   -0.00028   -0.00118    0.01586
 47 Cu    0.00129    0.00423    0.02028
 48 H     0.00281   -0.04930   -0.05406
 49 H     0.01369   -0.01399    0.48634
 50 H    -0.23143   -0.05908    0.07871
 51 H     0.02184   -0.03872    0.00431
 52 H     0.01158   -0.03603   -0.00803
 53 H     0.03065    0.02194   -0.00627
 54 H     0.00946    0.01194   -0.01449
 55 H     0.08489   -0.01232   -0.03921
 56 H     0.08544    0.01980   -0.03934
 57 H    -0.00940    0.01310   -0.00320
 58 H    -0.00357    0.00720   -0.01389
 59 H     0.01488   -0.00271   -0.02746
 60 H     0.01535    0.02319    0.00277
 61 H     0.00851    0.01498   -0.00480
 62 H    -0.01435    0.01519   -0.00794
 63 H     0.01966   -0.00786   -0.01570
 64 H     0.00901   -0.00216   -0.00760
 65 H     0.00563   -0.00952   -0.00287
 66 O    -0.06371   -0.05660   -0.04688
 67 O     0.01912   -0.07730    0.00899
 68 O    -0.02642    0.02011   -0.00207
 69 O     0.13135   -0.00522   -0.06607
 70 O    -0.01558    0.00668   -0.00198
 71 O     0.02137    0.03919    0.00741
 72 O     0.01500    0.00507    0.00107
 73 O     0.00590   -0.00538   -0.00984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160716    1.466279   14.190637    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446527    3.685410   14.189334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734970    1.467279   14.200599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020093    3.685168   14.203058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299075    4.405939   16.332856    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016967    2.187082   16.330053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727301    4.416616   16.288386    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442939    2.185240   16.306067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732711    5.918963   14.197706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018528    8.137769   14.199612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299561    5.907106   14.203748    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581905    8.143221   14.190725    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586464    6.640464   16.290458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295976    8.858994   16.322276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016889    6.638422   16.319208    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298632    1.458435   14.200426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582940    3.690509   14.190009    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158254    4.415507   16.279046    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582167    2.189677   16.289074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162111    5.917064   14.188758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445967    8.139150   14.189113    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725974    8.865840   16.289670    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440440    6.638183   16.307833    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155602    8.866346   16.280806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320946    1.733241   19.503513    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292764    2.598552   18.276760    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395512    2.423488   19.902949    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034598    4.590606   19.657619    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195847    4.486066   18.573416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771663    4.018211   19.614332    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393593    4.929875   18.507856    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813411    1.495617   20.220720    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736581    3.105999   20.247918    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352775    6.191919   19.666615    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353657    7.080991   18.551612    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112143    6.830014   20.092112    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038925    9.027665   19.666515    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191949    8.955474   18.568596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785375    8.477881   19.689438    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394681    9.321288   18.509875    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671252    5.900273   20.064164    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606631    7.614745   20.075172    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439061    2.567905   19.344894    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048169    4.518483   19.581739    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325868    0.416793   19.531258    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312385    2.318079   20.552639    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481056    7.028999   19.564586    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049611    8.939276   19.579482    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332843    4.849155   19.526207    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109905    6.766066   20.453599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:31  -6.71   +inf  -269.798584    2             
iter:   2  14:00:36  -7.62  -4.64  -269.798577    2             
iter:   3  14:01:42  -7.67  -4.94  -269.798591    2             

Converged after 3 iterations.

Dipole moment: (45.877065, -9.011901, 0.820860) |e|*Ang

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

Kinetic:       -619.905716
Potential:     +464.250787
External:        +0.000000
XC:            -124.830455
Entropy (-ST):   -0.521827
Local:          +10.947707
--------------------------
Free energy:   -270.059504
Extrapolated:  -269.798591

Fermi level: -1.64698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92956    0.23601
  0   296     -1.91040    0.23326
  0   297     -1.75196    0.18519
  0   298     -1.36964    0.01469

  1   295     -1.97036    0.24052
  1   296     -1.94608    0.23804
  1   297     -1.87128    0.22601
  1   298     -1.74016    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00127   -0.00148    0.03689
  1 Cu    0.00130    0.00102    0.04393
  2 Cu    0.00170    0.00027    0.04463
  3 Cu    0.00135    0.00138    0.04687
  4 Cu    0.01061   -0.01255   -0.02917
  5 Cu    0.01177   -0.00696   -0.02618
  6 Cu   -0.01227   -0.01968   -0.02339
  7 Cu   -0.00563   -0.01588   -0.01417
  8 Cu    0.01232   -0.00764   -0.01317
  9 Cu    0.00252    0.00162    0.00801
 10 Cu   -0.00318   -0.00220    0.00175
 11 Cu   -0.00349    0.00234   -0.00018
 12 Cu   -0.00559    0.00615   -0.00866
 13 Cu    0.00266    0.00358   -0.00192
 14 Cu    0.00296   -0.00195    0.02227
 15 Cu   -0.00593   -0.00030    0.01684
 16 Cu   -0.00091   -0.00016    0.04974
 17 Cu   -0.00057    0.00169    0.03764
 18 Cu    0.00138    0.00194    0.03817
 19 Cu   -0.00117    0.00083    0.04645
 20 Cu   -0.00968   -0.02620   -0.02085
 21 Cu   -0.00118   -0.01531   -0.00634
 22 Cu   -0.01282   -0.00177   -0.03774
 23 Cu    0.00065   -0.00181    0.00706
 24 Cu   -0.00091   -0.00145    0.00644
 25 Cu   -0.00093    0.00890   -0.00183
 26 Cu    0.00115   -0.00203    0.00698
 27 Cu   -0.00144   -0.00050    0.01643
 28 Cu   -0.00041    0.00864    0.02008
 29 Cu   -0.00019    0.00476    0.01590
 30 Cu   -0.00109   -0.00033    0.04931
 31 Cu   -0.00115    0.00081    0.03694
 32 Cu   -0.00939   -0.00581   -0.03684
 33 Cu   -0.00354   -0.00826   -0.05470
 34 Cu   -0.00709   -0.00412   -0.00835
 35 Cu   -0.00051    0.00712   -0.00276
 36 Cu   -0.00598   -0.00138    0.01880
 37 Cu    0.01260   -0.01408   -0.09328
 38 Cu    0.00147    0.00152    0.04415
 39 Cu    0.00308    0.00061    0.04795
 40 Cu   -0.00634   -0.00760   -0.05107
 41 Cu    0.00838   -0.01245   -0.03535
 42 Cu    0.00998   -0.00972   -0.03216
 43 Cu    0.00151    0.00179    0.00350
 44 Cu    0.00180   -0.00336    0.00856
 45 Cu    0.00324    0.00443    0.02317
 46 Cu   -0.00022   -0.00123    0.01786
 47 Cu    0.00063    0.00344    0.02300
 48 H     0.00337   -0.04996   -0.05393
 49 H     0.01340   -0.01402    0.48619
 50 H    -0.23180   -0.05933    0.07878
 51 H     0.02186   -0.03885    0.00434
 52 H     0.01154   -0.03612   -0.00739
 53 H     0.03045    0.02160   -0.00611
 54 H     0.00947    0.01196   -0.01318
 55 H     0.08412   -0.01366   -0.03948
 56 H     0.08606    0.01873   -0.03861
 57 H    -0.00930    0.01307   -0.00326
 58 H    -0.00362    0.00723   -0.01424
 59 H     0.01497   -0.00265   -0.02758
 60 H     0.01579    0.02317    0.00273
 61 H     0.00875    0.01497   -0.00606
 62 H    -0.01428    0.01517   -0.00792
 63 H     0.01950   -0.00792   -0.01392
 64 H     0.00907   -0.00203   -0.00755
 65 H     0.00558   -0.00957   -0.00306
 66 O    -0.06418   -0.05750   -0.04812
 67 O     0.02048   -0.07733    0.00860
 68 O    -0.02475    0.02270   -0.00274
 69 O     0.13175   -0.00201   -0.06602
 70 O    -0.01586    0.00567   -0.00356
 71 O     0.01911    0.03938    0.00660
 72 O     0.01582    0.00719   -0.00014
 73 O     0.00554   -0.00556   -0.01022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160724    1.466273   14.190634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446526    3.685406   14.189353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734972    1.467275   14.200605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020096    3.685168   14.203058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299074    4.405926   16.332859    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016978    2.187084   16.330043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727310    4.416610   16.288405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442947    2.185233   16.306087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732717    5.918960   14.197714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018531    8.137767   14.199619    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299564    5.907110   14.203749    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581910    8.143225   14.190735    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586463    6.640457   16.290463    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295976    8.859002   16.322298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016894    6.638422   16.319233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458429   14.200410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582942    3.690513   14.189990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158251    4.415494   16.279074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582159    2.189687   16.289067    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162115    5.917055   14.188766    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445972    8.139138   14.189120    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725985    8.865846   16.289696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440447    6.638177   16.307861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155608    8.866346   16.280827    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320916    1.733228   19.503524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292726    2.598544   18.276774    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395550    2.423484   19.903132    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034651    4.590570   19.657630    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195882    4.485983   18.573427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771710    4.018231   19.614338    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393601    4.929890   18.507850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813489    1.495631   20.220920    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736669    3.105981   20.248107    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352767    6.191936   19.666619    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353656    7.081003   18.551605    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112129    6.829997   20.092094    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038928    9.027681   19.666516    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191981    8.955505   18.568619    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785362    8.477914   19.689436    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394721    9.321263   18.509871    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671247    5.900245   20.064154    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606621    7.614739   20.075179    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439028    2.567910   19.344922    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048205    4.518376   19.581751    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325855    0.416783   19.531260    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312446    2.318011   20.552922    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481035    7.029016   19.564577    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049657    8.939288   19.579482    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332858    4.849152   19.526215    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109894    6.766058   20.453581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:37  -5.48   +inf  -269.800434    2             
iter:   2  14:07:42  -5.11  -3.59  -269.800185    2             
iter:   3  14:08:47  -6.00  -3.66  -269.798627    2             
iter:   4  14:09:53  -7.06  -4.83  -269.798611    2             
iter:   5  14:10:58  -7.85  -5.09  -269.798617    2             

Converged after 5 iterations.

Dipole moment: (45.876173, -9.014747, 0.821152) |e|*Ang

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

Kinetic:       -619.949859
Potential:     +464.289717
External:        +0.000000
XC:            -124.825117
Entropy (-ST):   -0.521824
Local:          +10.947553
--------------------------
Free energy:   -270.059529
Extrapolated:  -269.798617

Fermi level: -1.64692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92947    0.23601
  0   296     -1.91034    0.23326
  0   297     -1.75190    0.18519
  0   298     -1.36958    0.01470

  1   295     -1.97028    0.24052
  1   296     -1.94601    0.23804
  1   297     -1.87117    0.22600
  1   298     -1.74009    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00126   -0.00111    0.03640
  1 Cu    0.00125    0.00103    0.04351
  2 Cu    0.00177    0.00066    0.04421
  3 Cu    0.00140    0.00137    0.04644
  4 Cu    0.01059   -0.01282   -0.02926
  5 Cu    0.01176   -0.00672   -0.02612
  6 Cu   -0.01231   -0.01992   -0.02359
  7 Cu   -0.00572   -0.01560   -0.01426
  8 Cu    0.01251   -0.00758   -0.01315
  9 Cu    0.00251    0.00134    0.00805
 10 Cu   -0.00351   -0.00216    0.00160
 11 Cu   -0.00363    0.00219   -0.00027
 12 Cu   -0.00551    0.00580   -0.00922
 13 Cu    0.00229    0.00392   -0.00254
 14 Cu    0.00268   -0.00223    0.02134
 15 Cu   -0.00611   -0.00025    0.01599
 16 Cu   -0.00096   -0.00052    0.04923
 17 Cu   -0.00055    0.00167    0.03718
 18 Cu    0.00138    0.00158    0.03763
 19 Cu   -0.00124    0.00080    0.04593
 20 Cu   -0.00968   -0.02600   -0.02084
 21 Cu   -0.00121   -0.01556   -0.00640
 22 Cu   -0.01279   -0.00199   -0.03779
 23 Cu    0.00046   -0.00183    0.00712
 24 Cu   -0.00116   -0.00128    0.00617
 25 Cu   -0.00090    0.00877   -0.00196
 26 Cu    0.00146   -0.00185    0.00664
 27 Cu   -0.00097   -0.00084    0.01525
 28 Cu   -0.00028    0.00900    0.01892
 29 Cu   -0.00061    0.00437    0.01480
 30 Cu   -0.00115    0.00005    0.04883
 31 Cu   -0.00115    0.00084    0.03651
 32 Cu   -0.00929   -0.00554   -0.03687
 33 Cu   -0.00348   -0.00853   -0.05480
 34 Cu   -0.00696   -0.00395   -0.00865
 35 Cu   -0.00035    0.00689   -0.00269
 36 Cu   -0.00577   -0.00179    0.01802
 37 Cu    0.01313   -0.01372   -0.09335
 38 Cu    0.00152    0.00113    0.04361
 39 Cu    0.00314    0.00061    0.04746
 40 Cu   -0.00628   -0.00737   -0.05095
 41 Cu    0.00833   -0.01222   -0.03535
 42 Cu    0.00997   -0.00995   -0.03213
 43 Cu    0.00165    0.00182    0.00357
 44 Cu    0.00174   -0.00307    0.00864
 45 Cu    0.00251    0.00473    0.02216
 46 Cu   -0.00023   -0.00130    0.01674
 47 Cu    0.00121    0.00385    0.02137
 48 H     0.00247   -0.04850   -0.05422
 49 H     0.01325   -0.01394    0.48718
 50 H    -0.23116   -0.05941    0.07801
 51 H     0.02107   -0.03898    0.00433
 52 H     0.01167   -0.03623   -0.00802
 53 H     0.02913    0.01980   -0.00607
 54 H     0.00945    0.01185   -0.01341
 55 H     0.08341   -0.01501   -0.04013
 56 H     0.08696    0.01717   -0.03805
 57 H    -0.00979    0.01365   -0.00332
 58 H    -0.00366    0.00719   -0.01409
 59 H     0.01513   -0.00248   -0.02765
 60 H     0.01846    0.02291    0.00261
 61 H     0.00884    0.01499   -0.00603
 62 H    -0.01563    0.01295   -0.00758
 63 H     0.01944   -0.00779   -0.01491
 64 H     0.00942   -0.00138   -0.00729
 65 H     0.00545   -0.00910   -0.00337
 66 O    -0.06351   -0.05786   -0.04810
 67 O     0.02022   -0.07678    0.00841
 68 O    -0.02414    0.02316   -0.00407
 69 O     0.13129    0.00264   -0.06566
 70 O    -0.01495    0.00549   -0.00230
 71 O     0.01659    0.03942    0.00880
 72 O     0.01691    0.00825   -0.00124
 73 O     0.00528   -0.00741   -0.00976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160735    1.466265   14.190630    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446524    3.685400   14.189378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734975    1.467270   14.200612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020099    3.685168   14.203057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299072    4.405911   16.332864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016990    2.187086   16.330031    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727321    4.416604   16.288430    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442955    2.185225   16.306111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732725    5.918956   14.197724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018535    8.137764   14.199629    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299567    5.907116   14.203752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581918    8.143230   14.190749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586461    6.640448   16.290469    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295975    8.859013   16.322326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016900    6.638423   16.319266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458421   14.200390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582945    3.690517   14.189965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158246    4.415478   16.279110    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582150    2.189699   16.289058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162121    5.917045   14.188777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445980    8.139123   14.189130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725999    8.865854   16.289729    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440457    6.638170   16.307896    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155616    8.866345   16.280852    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320877    1.733214   19.503538    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292677    2.598534   18.276794    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395600    2.423480   19.903362    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034716    4.590523   19.657645    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195927    4.485877   18.573441    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771766    4.018253   19.614347    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393611    4.929910   18.507843    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813584    1.495642   20.221172    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736786    3.105953   20.248351    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352754    6.191960   19.666625    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353654    7.081018   18.551596    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112111    6.829975   20.092071    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038939    9.027702   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192022    8.955544   18.568647    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785343    8.477951   19.689434    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394770    9.321231   18.509865    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671242    5.900210   20.064142    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606608    7.614731   20.075186    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438986    2.567915   19.344957    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048252    4.518241   19.581766    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325841    0.416774   19.531260    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312522    2.317937   20.553286    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481010    7.029037   19.564565    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049708    8.939305   19.579486    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332881    4.849153   19.526222    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109879    6.766044   20.453559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:52  -5.75   +inf  -269.799607    2             
iter:   2  14:14:57  -5.37  -3.72  -269.799541    2             
iter:   3  14:16:03  -6.27  -3.79  -269.798648    2             
iter:   4  14:17:08  -7.36  -5.08  -269.798644    2             
iter:   5  14:18:13  -8.20  -5.25  -269.798649    2             

Converged after 5 iterations.

Dipole moment: (45.875483, -9.018142, 0.821214) |e|*Ang

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

Kinetic:       -619.941090
Potential:     +464.280712
External:        +0.000000
XC:            -124.825044
Entropy (-ST):   -0.521826
Local:          +10.947686
--------------------------
Free energy:   -270.059562
Extrapolated:  -269.798649

Fermi level: -1.64692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92946    0.23601
  0   296     -1.91035    0.23326
  0   297     -1.75191    0.18519
  0   298     -1.36958    0.01469

  1   295     -1.97028    0.24052
  1   296     -1.94601    0.23804
  1   297     -1.87115    0.22600
  1   298     -1.74009    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00125   -0.00118    0.03633
  1 Cu    0.00125    0.00099    0.04339
  2 Cu    0.00174    0.00055    0.04412
  3 Cu    0.00138    0.00135    0.04636
  4 Cu    0.01053   -0.01273   -0.02939
  5 Cu    0.01177   -0.00680   -0.02635
  6 Cu   -0.01231   -0.01988   -0.02375
  7 Cu   -0.00574   -0.01569   -0.01441
  8 Cu    0.01237   -0.00754   -0.01336
  9 Cu    0.00255    0.00140    0.00757
 10 Cu   -0.00339   -0.00213    0.00135
 11 Cu   -0.00362    0.00219   -0.00053
 12 Cu   -0.00551    0.00599   -0.00930
 13 Cu    0.00246    0.00366   -0.00257
 14 Cu    0.00278   -0.00214    0.02131
 15 Cu   -0.00607   -0.00028    0.01592
 16 Cu   -0.00093   -0.00041    0.04912
 17 Cu   -0.00054    0.00172    0.03704
 18 Cu    0.00136    0.00166    0.03755
 19 Cu   -0.00121    0.00084    0.04591
 20 Cu   -0.00967   -0.02601   -0.02101
 21 Cu   -0.00123   -0.01548   -0.00656
 22 Cu   -0.01277   -0.00189   -0.03798
 23 Cu    0.00050   -0.00182    0.00675
 24 Cu   -0.00102   -0.00129    0.00604
 25 Cu   -0.00092    0.00879   -0.00212
 26 Cu    0.00129   -0.00190    0.00651
 27 Cu   -0.00116   -0.00055    0.01541
 28 Cu   -0.00027    0.00885    0.01898
 29 Cu   -0.00034    0.00461    0.01482
 30 Cu   -0.00111   -0.00007    0.04872
 31 Cu   -0.00114    0.00080    0.03638
 32 Cu   -0.00928   -0.00563   -0.03707
 33 Cu   -0.00342   -0.00846   -0.05496
 34 Cu   -0.00697   -0.00397   -0.00856
 35 Cu   -0.00038    0.00689   -0.00276
 36 Cu   -0.00588   -0.00158    0.01784
 37 Cu    0.01293   -0.01406   -0.09363
 38 Cu    0.00151    0.00123    0.04354
 39 Cu    0.00310    0.00063    0.04738
 40 Cu   -0.00631   -0.00742   -0.05116
 41 Cu    0.00836   -0.01228   -0.03551
 42 Cu    0.01000   -0.00994   -0.03226
 43 Cu    0.00160    0.00185    0.00324
 44 Cu    0.00173   -0.00307    0.00830
 45 Cu    0.00282    0.00460    0.02200
 46 Cu   -0.00032   -0.00125    0.01677
 47 Cu    0.00082    0.00372    0.02165
 48 H     0.00274   -0.04870   -0.05418
 49 H     0.01291   -0.01395    0.48703
 50 H    -0.23107   -0.05961    0.07790
 51 H     0.02094   -0.03925    0.00438
 52 H     0.01171   -0.03652   -0.00773
 53 H     0.02878    0.01920   -0.00592
 54 H     0.00948    0.01182   -0.01260
 55 H     0.08281   -0.01626   -0.04005
 56 H     0.08746    0.01620   -0.03709
 57 H    -0.00978    0.01371   -0.00335
 58 H    -0.00372    0.00724   -0.01445
 59 H     0.01520   -0.00239   -0.02774
 60 H     0.01926    0.02287    0.00257
 61 H     0.00913    0.01506   -0.00716
 62 H    -0.01583    0.01254   -0.00750
 63 H     0.01930   -0.00781   -0.01395
 64 H     0.00957   -0.00115   -0.00717
 65 H     0.00542   -0.00910   -0.00357
 66 O    -0.06365   -0.05858   -0.04717
 67 O     0.02088   -0.07739    0.00922
 68 O    -0.02297    0.02485   -0.00377
 69 O     0.13111    0.00527   -0.06359
 70 O    -0.01495    0.00470   -0.00212
 71 O     0.01485    0.03981    0.00953
 72 O     0.01755    0.00951   -0.00116
 73 O     0.00504   -0.00771   -0.00985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160747    1.466255   14.190626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446521    3.685394   14.189409    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734979    1.467264   14.200622    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020103    3.685168   14.203057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299070    4.405892   16.332870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017007    2.187089   16.330016    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727335    4.416596   16.288461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442966    2.185213   16.306143    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732735    5.918951   14.197737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018539    8.137760   14.199642    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299571    5.907124   14.203756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581927    8.143237   14.190766    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586458    6.640436   16.290478    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295975    8.859026   16.322361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016908    6.638423   16.319307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458411   14.200366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582948    3.690523   14.189936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158240    4.415458   16.279156    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582138    2.189715   16.289049    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162129    5.917032   14.188790    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445989    8.139105   14.189143    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726016    8.865863   16.289770    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440468    6.638160   16.307941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155625    8.866344   16.280884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320828    1.733197   19.503555    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292614    2.598521   18.276820    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395665    2.423473   19.903650    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034797    4.590463   19.657665    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195985    4.485742   18.573457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771832    4.018275   19.614358    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393624    4.929934   18.507838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813700    1.495648   20.221488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736936    3.105910   20.248661    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352738    6.191991   19.666631    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353652    7.081037   18.551584    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112090    6.829948   20.092041    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038960    9.027727   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192075    8.955594   18.568678    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785317    8.477993   19.689433    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394832    9.321190   18.509860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671236    5.900168   20.064128    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606591    7.614723   20.075194    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438934    2.567918   19.345002    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048312    4.518068   19.581786    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325829    0.416769   19.531258    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312617    2.317862   20.553749    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480980    7.029059   19.564552    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049763    8.939326   19.579494    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332913    4.849160   19.526228    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109859    6.766022   20.453532    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:57  -5.96   +inf  -269.799225    2             
iter:   2  14:22:03  -5.60  -3.83  -269.799226    2             
iter:   3  14:23:08  -6.50  -3.90  -269.798687    2             
iter:   4  14:24:13  -7.59  -5.12  -269.798686    2             

Converged after 4 iterations.

Dipole moment: (45.874339, -9.022452, 0.821788) |e|*Ang

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

Kinetic:       -619.954418
Potential:     +464.290819
External:        +0.000000
XC:            -124.822206
Entropy (-ST):   -0.521835
Local:          +10.948037
--------------------------
Free energy:   -270.059603
Extrapolated:  -269.798686

Fermi level: -1.64687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92939    0.23601
  0   296     -1.91030    0.23326
  0   297     -1.75187    0.18519
  0   298     -1.36951    0.01469

  1   295     -1.97021    0.24052
  1   296     -1.94595    0.23804
  1   297     -1.87094    0.22596
  1   298     -1.74001    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00085    0.03524
  1 Cu    0.00118    0.00101    0.04236
  2 Cu    0.00181    0.00092    0.04307
  3 Cu    0.00137    0.00136    0.04536
  4 Cu    0.01042   -0.01297   -0.03002
  5 Cu    0.01174   -0.00653   -0.02687
  6 Cu   -0.01228   -0.02010   -0.02447
  7 Cu   -0.00583   -0.01543   -0.01501
  8 Cu    0.01245   -0.00747   -0.01385
  9 Cu    0.00257    0.00120    0.00700
 10 Cu   -0.00360   -0.00207    0.00076
 11 Cu   -0.00372    0.00206   -0.00105
 12 Cu   -0.00547    0.00600   -0.01015
 13 Cu    0.00215    0.00375   -0.00353
 14 Cu    0.00253   -0.00216    0.02014
 15 Cu   -0.00614   -0.00029    0.01481
 16 Cu   -0.00093   -0.00073    0.04798
 17 Cu   -0.00049    0.00168    0.03587
 18 Cu    0.00129    0.00132    0.03641
 19 Cu   -0.00128    0.00080    0.04463
 20 Cu   -0.00964   -0.02578   -0.02141
 21 Cu   -0.00126   -0.01574   -0.00706
 22 Cu   -0.01270   -0.00213   -0.03852
 23 Cu    0.00036   -0.00178    0.00642
 24 Cu   -0.00116   -0.00112    0.00549
 25 Cu   -0.00091    0.00867   -0.00255
 26 Cu    0.00143   -0.00178    0.00586
 27 Cu   -0.00085   -0.00060    0.01440
 28 Cu   -0.00024    0.00879    0.01779
 29 Cu   -0.00060    0.00448    0.01370
 30 Cu   -0.00112    0.00023    0.04763
 31 Cu   -0.00106    0.00081    0.03534
 32 Cu   -0.00913   -0.00532   -0.03765
 33 Cu   -0.00333   -0.00871   -0.05564
 34 Cu   -0.00690   -0.00385   -0.00911
 35 Cu   -0.00029    0.00675   -0.00305
 36 Cu   -0.00570   -0.00157    0.01676
 37 Cu    0.01331   -0.01401   -0.09439
 38 Cu    0.00158    0.00086    0.04242
 39 Cu    0.00311    0.00060    0.04619
 40 Cu   -0.00627   -0.00718   -0.05153
 41 Cu    0.00831   -0.01206   -0.03595
 42 Cu    0.00997   -0.01021   -0.03272
 43 Cu    0.00167    0.00195    0.00290
 44 Cu    0.00165   -0.00281    0.00793
 45 Cu    0.00237    0.00457    0.02085
 46 Cu   -0.00039   -0.00126    0.01564
 47 Cu    0.00113    0.00380    0.02026
 48 H     0.00226   -0.04793   -0.05428
 49 H     0.01257   -0.01391    0.48753
 50 H    -0.23001   -0.05963    0.07755
 51 H     0.02047   -0.03969    0.00445
 52 H     0.01191   -0.03710   -0.00809
 53 H     0.02812    0.01810   -0.00580
 54 H     0.00954    0.01181   -0.01266
 55 H     0.08244   -0.01751   -0.03932
 56 H     0.08798    0.01542   -0.03564
 57 H    -0.01007    0.01413   -0.00340
 58 H    -0.00377    0.00728   -0.01455
 59 H     0.01528   -0.00229   -0.02788
 60 H     0.02100    0.02277    0.00249
 61 H     0.00939    0.01519   -0.00750
 62 H    -0.01671    0.01122   -0.00731
 63 H     0.01935   -0.00785   -0.01442
 64 H     0.00990   -0.00064   -0.00698
 65 H     0.00535   -0.00894   -0.00381
 66 O    -0.06367   -0.05931   -0.04476
 67 O     0.02039   -0.07905    0.01023
 68 O    -0.02249    0.02514   -0.00375
 69 O     0.12952    0.00808   -0.05887
 70 O    -0.01426    0.00426   -0.00059
 71 O     0.01342    0.04049    0.01155
 72 O     0.01835    0.00971   -0.00090
 73 O     0.00472   -0.00892   -0.00959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160763    1.466242   14.190620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446519    3.685385   14.189447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734984    1.467257   14.200633    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020108    3.685168   14.203055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299068    4.405869   16.332876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017026    2.187092   16.329996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727351    4.416586   16.288498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442980    2.185200   16.306180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732746    5.918945   14.197752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018544    8.137755   14.199658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299576    5.907133   14.203761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581939    8.143244   14.190787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586456    6.640422   16.290486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295975    8.859042   16.322402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016917    6.638423   16.319355    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458399   14.200336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582952    3.690530   14.189899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158233    4.415433   16.279210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582125    2.189734   16.289036    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162138    5.917017   14.188806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446000    8.139082   14.189158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726037    8.865874   16.289819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440482    6.638149   16.307994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155637    8.866343   16.280922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320766    1.733180   19.503574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292534    2.598507   18.276856    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395747    2.423463   19.904005    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034895    4.590387   19.657689    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196056    4.485572   18.573477    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771910    4.018295   19.614372    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393640    4.929964   18.507834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.813840    1.495645   20.221880    ( 0.0000,  0.0000,  0.0000)
  56 H      4.737128    3.105848   20.249053    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352715    6.192032   19.666639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353649    7.081061   18.551567    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112063    6.829915   20.092004    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038998    9.027757   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192142    8.955657   18.568713    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785279    8.478036   19.689433    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394908    9.321140   18.509855    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671230    5.900119   20.064111    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606569    7.614713   20.075202    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438870    2.567918   19.345063    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048389    4.517849   19.581814    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325819    0.416770   19.531253    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312732    2.317792   20.554337    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480945    7.029082   19.564540    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049817    8.939355   19.579513    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332958    4.849174   19.526234    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109832    6.765988   20.453499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:57  -6.47   +inf  -269.798924    2             
iter:   2  14:27:03  -6.24  -4.14  -269.798807    2             
iter:   3  14:28:08  -7.11  -4.21  -269.798740    2             
iter:   4  14:29:13  -7.75  -5.14  -269.798742    2             

Converged after 4 iterations.

Dipole moment: (45.873150, -9.027847, 0.821456) |e|*Ang

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

Kinetic:       -619.957621
Potential:     +464.291945
External:        +0.000000
XC:            -124.820164
Entropy (-ST):   -0.521828
Local:          +10.948012
--------------------------
Free energy:   -270.059656
Extrapolated:  -269.798742

Fermi level: -1.64689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92940    0.23600
  0   296     -1.91033    0.23326
  0   297     -1.75190    0.18520
  0   298     -1.36954    0.01469

  1   295     -1.97022    0.24052
  1   296     -1.94598    0.23804
  1   297     -1.87108    0.22599
  1   298     -1.74004    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00096    0.03573
  1 Cu    0.00107    0.00104    0.04271
  2 Cu    0.00186    0.00079    0.04355
  3 Cu    0.00135    0.00140    0.04581
  4 Cu    0.01016   -0.01281   -0.02945
  5 Cu    0.01173   -0.00669   -0.02634
  6 Cu   -0.01231   -0.01998   -0.02406
  7 Cu   -0.00600   -0.01565   -0.01450
  8 Cu    0.01242   -0.00764   -0.01347
  9 Cu    0.00261    0.00152    0.00703
 10 Cu   -0.00370   -0.00226    0.00096
 11 Cu   -0.00391    0.00233   -0.00079
 12 Cu   -0.00541    0.00642   -0.00990
 13 Cu    0.00223    0.00354   -0.00296
 14 Cu    0.00251   -0.00183    0.02037
 15 Cu   -0.00622   -0.00032    0.01498
 16 Cu   -0.00090   -0.00059    0.04840
 17 Cu   -0.00041    0.00170    0.03637
 18 Cu    0.00118    0.00142    0.03692
 19 Cu   -0.00130    0.00081    0.04522
 20 Cu   -0.00959   -0.02588   -0.02077
 21 Cu   -0.00142   -0.01555   -0.00649
 22 Cu   -0.01255   -0.00188   -0.03800
 23 Cu    0.00023   -0.00167    0.00672
 24 Cu   -0.00114   -0.00139    0.00595
 25 Cu   -0.00091    0.00892   -0.00210
 26 Cu    0.00145   -0.00213    0.00635
 27 Cu   -0.00088   -0.00034    0.01440
 28 Cu   -0.00007    0.00846    0.01787
 29 Cu   -0.00046    0.00462    0.01367
 30 Cu   -0.00107    0.00008    0.04810
 31 Cu   -0.00092    0.00084    0.03569
 32 Cu   -0.00895   -0.00558   -0.03716
 33 Cu   -0.00305   -0.00860   -0.05513
 34 Cu   -0.00679   -0.00407   -0.00851
 35 Cu   -0.00011    0.00693   -0.00251
 36 Cu   -0.00572   -0.00114    0.01666
 37 Cu    0.01327   -0.01436   -0.09407
 38 Cu    0.00165    0.00098    0.04290
 39 Cu    0.00305    0.00058    0.04678
 40 Cu   -0.00620   -0.00729   -0.05086
 41 Cu    0.00821   -0.01220   -0.03526
 42 Cu    0.01000   -0.01014   -0.03206
 43 Cu    0.00174    0.00217    0.00326
 44 Cu    0.00158   -0.00300    0.00828
 45 Cu    0.00244    0.00419    0.02077
 46 Cu   -0.00052   -0.00116    0.01554
 47 Cu    0.00084    0.00346    0.02044
 48 H     0.00262   -0.04811   -0.05426
 49 H     0.01203   -0.01392    0.48783
 50 H    -0.23009   -0.05971    0.07728
 51 H     0.02040   -0.04003    0.00447
 52 H     0.01197   -0.03743   -0.00751
 53 H     0.02794    0.01784   -0.00573
 54 H     0.00964    0.01183   -0.01201
 55 H     0.08246   -0.01745   -0.03887
 56 H     0.08817    0.01480   -0.03486
 57 H    -0.00986    0.01390   -0.00339
 58 H    -0.00381    0.00727   -0.01475
 59 H     0.01528   -0.00227   -0.02791
 60 H     0.02122    0.02282    0.00259
 61 H     0.00956    0.01531   -0.00819
 62 H    -0.01663    0.01112   -0.00730
 63 H     0.01920   -0.00773   -0.01364
 64 H     0.00995   -0.00067   -0.00697
 65 H     0.00528   -0.00912   -0.00399
 66 O    -0.06395   -0.06006   -0.04524
 67 O     0.02121   -0.07839    0.00999
 68 O    -0.02134    0.02690   -0.00400
 69 O     0.12969    0.01046   -0.05922
 70 O    -0.01423    0.00360   -0.00077
 71 O     0.01149    0.04081    0.01221
 72 O     0.01893    0.01124   -0.00153
 73 O     0.00451   -0.00929   -0.00964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160782    1.466227   14.190613    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446515    3.685376   14.189492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734989    1.467247   14.200645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020113    3.685169   14.203053    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299066    4.405843   16.332883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017049    2.187095   16.329972    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727370    4.416575   16.288542    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442996    2.185183   16.306225    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732760    5.918937   14.197771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018551    8.137748   14.199677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299582    5.907144   14.203767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581953    8.143252   14.190812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586454    6.640406   16.290495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295976    8.859060   16.322450    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016928    6.638423   16.319413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298631    1.458384   14.200299    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582958    3.690539   14.189855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158225    4.415405   16.279274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582110    2.189756   16.289020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162149    5.916998   14.188827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446014    8.139054   14.189177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726061    8.865885   16.289876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440499    6.638135   16.308057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155652    8.866341   16.280965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320689    1.733162   19.503598    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292432    2.598489   18.276905    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395852    2.423452   19.904440    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035013    4.590289   19.657720    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196146    4.485357   18.573503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772002    4.018311   19.614390    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393660    4.930002   18.507833    ( 0.0000,  0.0000,  0.0000)
  55 H      4.814008    1.495632   20.222362    ( 0.0000,  0.0000,  0.0000)
  56 H      4.737370    3.105764   20.249543    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352687    6.192084   19.666648    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353644    7.081090   18.551545    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112032    6.829874   20.091956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039055    9.027793   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192227    8.955735   18.568750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785228    8.478082   19.689434    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395002    9.321078   18.509852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671225    5.900062   20.064092    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606541    7.614702   20.075211    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438791    2.567912   19.345143    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048486    4.517575   19.581851    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325817    0.416781   19.531244    ( 0.0000,  0.0000,  0.0000)
  69 O      5.312872    2.317732   20.555073    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480905    7.029105   19.564528    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049869    8.939394   19.579545    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333020    4.849202   19.526237    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109796    6.765939   20.453458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:58  -6.27   +inf  -269.798906    2             
iter:   2  14:33:03  -6.21  -4.13  -269.798948    2             
iter:   3  14:34:09  -7.13  -4.19  -269.798801    2             
iter:   4  14:35:14  -7.50  -5.01  -269.798805    2             

Converged after 4 iterations.

Dipole moment: (45.871137, -9.034380, 0.821552) |e|*Ang

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

Kinetic:       -619.974695
Potential:     +464.304351
External:        +0.000000
XC:            -124.815858
Entropy (-ST):   -0.521834
Local:          +10.948314
--------------------------
Free energy:   -270.059722
Extrapolated:  -269.798805

Fermi level: -1.64683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92932    0.23600
  0   296     -1.91027    0.23326
  0   297     -1.75185    0.18520
  0   298     -1.36946    0.01469

  1   295     -1.97015    0.24052
  1   296     -1.94592    0.23804
  1   297     -1.87100    0.22598
  1   298     -1.73997    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00106    0.03589
  1 Cu    0.00116    0.00099    0.04296
  2 Cu    0.00184    0.00070    0.04372
  3 Cu    0.00136    0.00135    0.04594
  4 Cu    0.01036   -0.01287   -0.02965
  5 Cu    0.01178   -0.00683   -0.02659
  6 Cu   -0.01231   -0.01999   -0.02439
  7 Cu   -0.00589   -0.01565   -0.01484
  8 Cu    0.01230   -0.00746   -0.01351
  9 Cu    0.00265    0.00140    0.00680
 10 Cu   -0.00365   -0.00217    0.00082
 11 Cu   -0.00375    0.00215   -0.00095
 12 Cu   -0.00535    0.00655   -0.00998
 13 Cu    0.00189    0.00361   -0.00319
 14 Cu    0.00229   -0.00186    0.02023
 15 Cu   -0.00629   -0.00021    0.01494
 16 Cu   -0.00092   -0.00059    0.04867
 17 Cu   -0.00044    0.00169    0.03662
 18 Cu    0.00127    0.00152    0.03709
 19 Cu   -0.00132    0.00082    0.04540
 20 Cu   -0.00960   -0.02585   -0.02106
 21 Cu   -0.00126   -0.01553   -0.00678
 22 Cu   -0.01264   -0.00187   -0.03830
 23 Cu    0.00026   -0.00171    0.00649
 24 Cu   -0.00121   -0.00120    0.00558
 25 Cu   -0.00094    0.00861   -0.00252
 26 Cu    0.00142   -0.00206    0.00580
 27 Cu   -0.00074   -0.00044    0.01477
 28 Cu   -0.00012    0.00839    0.01778
 29 Cu   -0.00065    0.00451    0.01378
 30 Cu   -0.00111    0.00012    0.04832
 31 Cu   -0.00105    0.00080    0.03598
 32 Cu   -0.00910   -0.00557   -0.03751
 33 Cu   -0.00325   -0.00860   -0.05540
 34 Cu   -0.00679   -0.00377   -0.00869
 35 Cu   -0.00028    0.00674   -0.00240
 36 Cu   -0.00557   -0.00119    0.01663
 37 Cu    0.01364   -0.01430   -0.09390
 38 Cu    0.00159    0.00108    0.04310
 39 Cu    0.00310    0.00062    0.04697
 40 Cu   -0.00621   -0.00734   -0.05111
 41 Cu    0.00826   -0.01221   -0.03558
 42 Cu    0.00996   -0.01003   -0.03229
 43 Cu    0.00164    0.00215    0.00290
 44 Cu    0.00159   -0.00271    0.00807
 45 Cu    0.00213    0.00412    0.02080
 46 Cu   -0.00050   -0.00116    0.01566
 47 Cu    0.00108    0.00362    0.02039
 48 H     0.00245   -0.04760   -0.05432
 49 H     0.01158   -0.01390    0.48864
 50 H    -0.22864   -0.05955    0.07680
 51 H     0.02009   -0.04064    0.00450
 52 H     0.01216   -0.03817   -0.00753
 53 H     0.02786    0.01758   -0.00572
 54 H     0.00979    0.01191   -0.01226
 55 H     0.08272   -0.01736   -0.03723
 56 H     0.08770    0.01527   -0.03344
 57 H    -0.00989    0.01400   -0.00343
 58 H    -0.00381    0.00725   -0.01452
 59 H     0.01528   -0.00224   -0.02804
 60 H     0.02172    0.02283    0.00268
 61 H     0.00966    0.01545   -0.00786
 62 H    -0.01692    0.01061   -0.00732
 63 H     0.01926   -0.00770   -0.01419
 64 H     0.01016   -0.00047   -0.00695
 65 H     0.00524   -0.00927   -0.00419
 66 O    -0.06447   -0.06078   -0.04336
 67 O     0.02043   -0.08045    0.01019
 68 O    -0.02122    0.02666   -0.00451
 69 O     0.12733    0.01171   -0.05294
 70 O    -0.01377    0.00351    0.00003
 71 O     0.01112    0.04171    0.01350
 72 O     0.01956    0.01083   -0.00179
 73 O     0.00421   -0.01009   -0.00959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160805    1.466209   14.190605    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446512    3.685364   14.189546    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734994    1.467234   14.200660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020120    3.685170   14.203050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299063    4.405812   16.332890    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017076    2.187099   16.329940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727393    4.416563   16.288593    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443015    2.185162   16.306277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732777    5.918929   14.197794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018558    8.137740   14.199700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299589    5.907158   14.203773    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581971    8.143262   14.190842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586452    6.640386   16.290506    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295978    8.859080   16.322507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016942    6.638422   16.319481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298633    1.458366   14.200254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582966    3.690550   14.189802    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158216    4.415372   16.279351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582093    2.189783   16.289002    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162163    5.916977   14.188851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446031    8.139020   14.189200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726090    8.865897   16.289945    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440519    6.638118   16.308133    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155670    8.866337   16.281017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320596    1.733144   19.503625    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292303    2.598468   18.276973    ( 0.0000,  0.0000,  0.0000)
  50 H      6.395986    2.423437   19.904968    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035155    4.590163   19.657759    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196257    4.485088   18.573534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772108    4.018323   19.614413    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393685    4.930048   18.507834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.814211    1.495607   20.222958    ( 0.0000,  0.0000,  0.0000)
  56 H      4.737672    3.105652   20.250155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352650    6.192149   19.666659    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353638    7.081127   18.551517    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111993    6.829826   20.091896    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039138    9.027835   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192334    8.955833   18.568792    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785161    8.478128   19.689437    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395116    9.321003   18.509849    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671221    5.899993   20.064070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606507    7.614689   20.075219    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438693    2.567897   19.345249    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048607    4.517228   19.581900    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325823    0.416804   19.531229    ( 0.0000,  0.0000,  0.0000)
  69 O      5.313035    2.317689   20.556006    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480859    7.029128   19.564518    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049914    8.939447   19.579597    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333104    4.849244   19.526236    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109749    6.765868   20.453409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:07  -6.54   +inf  -269.798878    2             
iter:   2  14:39:13  -7.65  -4.71  -269.798877    2             
iter:   3  14:40:18  -7.82  -4.93  -269.798888    2             

Converged after 3 iterations.

Dipole moment: (45.868837, -9.041527, 0.821064) |e|*Ang

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

Kinetic:       -619.998350
Potential:     +464.322089
External:        +0.000000
XC:            -124.810400
Entropy (-ST):   -0.521835
Local:          +10.948691
--------------------------
Free energy:   -270.059805
Extrapolated:  -269.798888

Fermi level: -1.64700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92951    0.23601
  0   296     -1.91045    0.23326
  0   297     -1.75204    0.18521
  0   298     -1.36961    0.01469

  1   295     -1.97032    0.24052
  1   296     -1.94610    0.23804
  1   297     -1.87130    0.22601
  1   298     -1.74013    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00063    0.03602
  1 Cu    0.00118    0.00094    0.04310
  2 Cu    0.00177    0.00113    0.04380
  3 Cu    0.00135    0.00131    0.04619
  4 Cu    0.01030   -0.01320   -0.02892
  5 Cu    0.01180   -0.00630   -0.02604
  6 Cu   -0.01236   -0.02034   -0.02381
  7 Cu   -0.00588   -0.01522   -0.01423
  8 Cu    0.01201   -0.00717   -0.01274
  9 Cu    0.00282    0.00090    0.00710
 10 Cu   -0.00347   -0.00193    0.00142
 11 Cu   -0.00374    0.00155   -0.00018
 12 Cu   -0.00543    0.00625   -0.00934
 13 Cu    0.00201    0.00342   -0.00229
 14 Cu    0.00252   -0.00243    0.02101
 15 Cu   -0.00622   -0.00020    0.01551
 16 Cu   -0.00090   -0.00092    0.04871
 17 Cu   -0.00052    0.00180    0.03652
 18 Cu    0.00128    0.00108    0.03721
 19 Cu   -0.00121    0.00092    0.04536
 20 Cu   -0.00959   -0.02546   -0.02040
 21 Cu   -0.00125   -0.01598   -0.00615
 22 Cu   -0.01270   -0.00228   -0.03776
 23 Cu    0.00038   -0.00203    0.00717
 24 Cu   -0.00097   -0.00068    0.00637
 25 Cu   -0.00101    0.00842   -0.00167
 26 Cu    0.00111   -0.00167    0.00659
 27 Cu   -0.00096   -0.00012    0.01521
 28 Cu   -0.00002    0.00894    0.01802
 29 Cu   -0.00041    0.00462    0.01414
 30 Cu   -0.00109    0.00045    0.04841
 31 Cu   -0.00105    0.00074    0.03613
 32 Cu   -0.00911   -0.00514   -0.03694
 33 Cu   -0.00313   -0.00897   -0.05473
 34 Cu   -0.00676   -0.00352   -0.00751
 35 Cu   -0.00043    0.00605   -0.00124
 36 Cu   -0.00570   -0.00155    0.01689
 37 Cu    0.01336   -0.01477   -0.09333
 38 Cu    0.00156    0.00065    0.04321
 39 Cu    0.00307    0.00069    0.04689
 40 Cu   -0.00633   -0.00695   -0.05051
 41 Cu    0.00840   -0.01188   -0.03492
 42 Cu    0.01005   -0.01066   -0.03160
 43 Cu    0.00148    0.00201    0.00362
 44 Cu    0.00155   -0.00200    0.00876
 45 Cu    0.00238    0.00461    0.02103
 46 Cu   -0.00058   -0.00102    0.01605
 47 Cu    0.00063    0.00415    0.02100
 48 H     0.00324   -0.04843   -0.05411
 49 H     0.01079   -0.01398    0.48893
 50 H    -0.22802   -0.05934    0.07689
 51 H     0.02046   -0.04147    0.00457
 52 H     0.01233   -0.03918   -0.00650
 53 H     0.02875    0.01862   -0.00572
 54 H     0.01006    0.01202   -0.01191
 55 H     0.08389   -0.01543   -0.03454
 56 H     0.08684    0.01634   -0.03189
 57 H    -0.00923    0.01321   -0.00329
 58 H    -0.00381    0.00725   -0.01447
 59 H     0.01502   -0.00243   -0.02801
 60 H     0.01992    0.02322    0.00305
 61 H     0.00974    0.01582   -0.00774
 62 H    -0.01595    0.01201   -0.00757
 63 H     0.01931   -0.00751   -0.01348
 64 H     0.01009   -0.00096   -0.00708
 65 H     0.00523   -0.01000   -0.00414
 66 O    -0.06590   -0.06163   -0.04343
 67 O     0.02064   -0.08216    0.00977
 68 O    -0.02069    0.02751   -0.00442
 69 O     0.12585    0.01121   -0.04826
 70 O    -0.01387    0.00294   -0.00024
 71 O     0.01108    0.04286    0.01324
 72 O     0.01957    0.01083   -0.00185
 73 O     0.00410   -0.00992   -0.00987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160832    1.466187   14.190598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446508    3.685349   14.189611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735001    1.467220   14.200678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020127    3.685170   14.203047    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299061    4.405776   16.332900    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017109    2.187102   16.329904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727420    4.416547   16.288657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443038    2.185136   16.306341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732797    5.918917   14.197824    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018567    8.137732   14.199730    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299598    5.907173   14.203783    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581992    8.143274   14.190879    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586450    6.640363   16.290520    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295982    8.859107   16.322574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016959    6.638422   16.319565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298636    1.458346   14.200203    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582974    3.690561   14.189743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158206    4.415331   16.279442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582073    2.189812   16.288982    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162180    5.916950   14.188883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446051    8.138982   14.189231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726124    8.865913   16.290027    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440543    6.638098   16.308227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155692    8.866335   16.281080    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320486    1.733124   19.503656    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292137    2.598444   18.277066    ( 0.0000,  0.0000,  0.0000)
  50 H      6.396158    2.423420   19.905609    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035328    4.590000   19.657808    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196395    4.484748   18.573577    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772237    4.018334   19.614440    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393717    4.930106   18.507840    ( 0.0000,  0.0000,  0.0000)
  55 H      4.814461    1.495574   20.223699    ( 0.0000,  0.0000,  0.0000)
  56 H      4.738041    3.105511   20.250917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352606    6.192227   19.666671    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353630    7.081171   18.551481    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111946    6.829766   20.091820    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039244    9.027888   19.666517    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192468    8.955955   18.568838    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785079    8.478181   19.689441    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395257    9.320912   18.509850    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671219    5.899911   20.064044    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606463    7.614669   20.075226    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438567    2.567868   19.345387    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048757    4.516786   19.581961    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325841    0.416844   19.531207    ( 0.0000,  0.0000,  0.0000)
  69 O      5.313223    2.317663   20.557186    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480805    7.029149   19.564511    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049953    8.939522   19.579672    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333215    4.849304   19.526230    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109687    6.765773   20.453349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:00  -5.64   +inf  -269.800072    2             
iter:   2  14:44:05  -5.31  -3.69  -269.799984    2             
iter:   3  14:45:10  -6.26  -3.75  -269.798988    2             
iter:   4  14:46:16  -7.32  -4.92  -269.798981    2             
iter:   5  14:47:21  -8.01  -5.08  -269.798989    2             

Converged after 5 iterations.

Dipole moment: (45.865656, -9.051688, 0.820926) |e|*Ang

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

Kinetic:       -620.015516
Potential:     +464.333874
External:        +0.000000
XC:            -124.804625
Entropy (-ST):   -0.521834
Local:          +10.948195
--------------------------
Free energy:   -270.059905
Extrapolated:  -269.798989

Fermi level: -1.64716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92967    0.23600
  0   296     -1.91063    0.23326
  0   297     -1.75222    0.18522
  0   298     -1.36977    0.01469

  1   295     -1.97048    0.24052
  1   296     -1.94626    0.23804
  1   297     -1.87145    0.22601
  1   298     -1.74030    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00130   -0.00053    0.03586
  1 Cu    0.00125    0.00094    0.04300
  2 Cu    0.00170    0.00124    0.04363
  3 Cu    0.00138    0.00129    0.04614
  4 Cu    0.01033   -0.01329   -0.02879
  5 Cu    0.01187   -0.00619   -0.02592
  6 Cu   -0.01248   -0.02042   -0.02402
  7 Cu   -0.00589   -0.01515   -0.01427
  8 Cu    0.01202   -0.00702   -0.01236
  9 Cu    0.00291    0.00069    0.00724
 10 Cu   -0.00361   -0.00186    0.00146
 11 Cu   -0.00388    0.00149   -0.00013
 12 Cu   -0.00530    0.00620   -0.00950
 13 Cu    0.00185    0.00341   -0.00214
 14 Cu    0.00236   -0.00254    0.02059
 15 Cu   -0.00637   -0.00012    0.01488
 16 Cu   -0.00094   -0.00105    0.04854
 17 Cu   -0.00062    0.00179    0.03630
 18 Cu    0.00141    0.00099    0.03702
 19 Cu   -0.00115    0.00091    0.04512
 20 Cu   -0.00959   -0.02530   -0.02037
 21 Cu   -0.00120   -0.01612   -0.00616
 22 Cu   -0.01279   -0.00230   -0.03785
 23 Cu    0.00034   -0.00215    0.00738
 24 Cu   -0.00101   -0.00053    0.00642
 25 Cu   -0.00105    0.00829   -0.00159
 26 Cu    0.00113   -0.00156    0.00655
 27 Cu   -0.00079   -0.00015    0.01505
 28 Cu    0.00010    0.00903    0.01779
 29 Cu   -0.00049    0.00453    0.01371
 30 Cu   -0.00113    0.00056    0.04827
 31 Cu   -0.00116    0.00075    0.03602
 32 Cu   -0.00914   -0.00511   -0.03700
 33 Cu   -0.00304   -0.00910   -0.05472
 34 Cu   -0.00663   -0.00337   -0.00727
 35 Cu   -0.00033    0.00583   -0.00078
 36 Cu   -0.00564   -0.00172    0.01629
 37 Cu    0.01367   -0.01475   -0.09311
 38 Cu    0.00146    0.00056    0.04297
 39 Cu    0.00311    0.00069    0.04663
 40 Cu   -0.00641   -0.00684   -0.05037
 41 Cu    0.00852   -0.01176   -0.03486
 42 Cu    0.01011   -0.01084   -0.03144
 43 Cu    0.00155    0.00198    0.00379
 44 Cu    0.00157   -0.00174    0.00896
 45 Cu    0.00222    0.00468    0.02085
 46 Cu   -0.00063   -0.00107    0.01554
 47 Cu    0.00068    0.00427    0.02017
 48 H     0.00372   -0.04842   -0.05409
 49 H     0.00995   -0.01391    0.49023
 50 H    -0.22827   -0.05924    0.07604
 51 H     0.02028   -0.04183    0.00440
 52 H     0.01232   -0.03926   -0.00584
 53 H     0.02913    0.01964   -0.00585
 54 H     0.01026    0.01200   -0.01248
 55 H     0.08570   -0.01160   -0.03332
 56 H     0.08504    0.01733   -0.03265
 57 H    -0.00862    0.01234   -0.00322
 58 H    -0.00376    0.00712   -0.01360
 59 H     0.01495   -0.00235   -0.02782
 60 H     0.01820    0.02344    0.00346
 61 H     0.00955    0.01591   -0.00595
 62 H    -0.01505    0.01284   -0.00774
 63 H     0.01895   -0.00708   -0.01428
 64 H     0.00974   -0.00175   -0.00752
 65 H     0.00522   -0.01040   -0.00423
 66 O    -0.06636   -0.06076   -0.04526
 67 O     0.02043   -0.07771    0.00774
 68 O    -0.02256    0.02535   -0.00419
 69 O     0.12732    0.00458   -0.05523
 70 O    -0.01475    0.00471   -0.00101
 71 O     0.01464    0.04191    0.01200
 72 O     0.01796    0.00923   -0.00173
 73 O     0.00467   -0.00835   -0.00931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160863    1.466164   14.190594    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446505    3.685327   14.189691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735010    1.467204   14.200702    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020136    3.685167   14.203046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299059    4.405731   16.332913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017147    2.187105   16.329862    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727452    4.416526   16.288734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443066    2.185105   16.306417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732821    5.918901   14.197864    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018580    8.137725   14.199770    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299608    5.907189   14.203798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582017    8.143291   14.190926    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586448    6.640337   16.290537    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295988    8.859139   16.322653    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016980    6.638422   16.319665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298641    1.458325   14.200145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582985    3.690569   14.189677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158194    4.415280   16.279550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582052    2.189847   16.288965    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162201    5.916918   14.188925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446075    8.138939   14.189271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726164    8.865931   16.290125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440571    6.638074   16.308339    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155718    8.866333   16.281152    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320358    1.733103   19.503694    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291923    2.598416   18.277187    ( 0.0000,  0.0000,  0.0000)
  50 H      6.396382    2.423403   19.906383    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035538    4.589788   19.657869    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196567    4.484318   18.573636    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772393    4.018346   19.614472    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393759    4.930178   18.507850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.814776    1.495548   20.224624    ( 0.0000,  0.0000,  0.0000)
  56 H      4.738487    3.105339   20.251863    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352554    6.192318   19.666688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353620    7.081225   18.551440    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111886    6.829692   20.091727    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039373    9.027951   19.666522    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192634    8.956107   18.568899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784981    8.478244   19.689445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395427    9.320803   18.509852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671216    5.899807   20.064011    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606409    7.614641   20.075232    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438409    2.567828   19.345557    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048941    4.516245   19.582029    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325867    0.416895   19.531177    ( 0.0000,  0.0000,  0.0000)
  69 O      5.313446    2.317628   20.558642    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480739    7.029174   19.564503    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049999    8.939618   19.579771    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333352    4.849379   19.526219    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109609    6.765653   20.453276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:05  -5.68   +inf  -269.799893    2             
iter:   2  14:50:11  -5.44  -3.75  -269.799842    2             
iter:   3  14:51:16  -6.37  -3.82  -269.799101    2             
iter:   4  14:52:22  -7.11  -4.87  -269.799098    2             
iter:   5  14:53:27  -7.71  -4.99  -269.799112    2             

Converged after 5 iterations.

Dipole moment: (45.861826, -9.064657, 0.820534) |e|*Ang

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

Kinetic:       -620.055058
Potential:     +464.364292
External:        +0.000000
XC:            -124.796059
Entropy (-ST):   -0.521828
Local:          +10.948628
--------------------------
Free energy:   -270.060026
Extrapolated:  -269.799112

Fermi level: -1.64730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92978    0.23600
  0   296     -1.91077    0.23327
  0   297     -1.75236    0.18523
  0   298     -1.36991    0.01469

  1   295     -1.97059    0.24051
  1   296     -1.94640    0.23804
  1   297     -1.87167    0.22603
  1   298     -1.74043    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00132   -0.00061    0.03609
  1 Cu    0.00123    0.00094    0.04324
  2 Cu    0.00168    0.00113    0.04389
  3 Cu    0.00139    0.00131    0.04644
  4 Cu    0.01021   -0.01325   -0.02823
  5 Cu    0.01189   -0.00630   -0.02542
  6 Cu   -0.01254   -0.02041   -0.02379
  7 Cu   -0.00596   -0.01530   -0.01383
  8 Cu    0.01187   -0.00698   -0.01199
  9 Cu    0.00303    0.00085    0.00715
 10 Cu   -0.00362   -0.00189    0.00164
 11 Cu   -0.00394    0.00154    0.00020
 12 Cu   -0.00525    0.00639   -0.00909
 13 Cu    0.00182    0.00332   -0.00158
 14 Cu    0.00237   -0.00250    0.02080
 15 Cu   -0.00641    0.00002    0.01512
 16 Cu   -0.00095   -0.00092    0.04870
 17 Cu   -0.00066    0.00181    0.03649
 18 Cu    0.00142    0.00107    0.03726
 19 Cu   -0.00111    0.00093    0.04536
 20 Cu   -0.00958   -0.02527   -0.01982
 21 Cu   -0.00123   -0.01603   -0.00570
 22 Cu   -0.01278   -0.00217   -0.03746
 23 Cu    0.00029   -0.00212    0.00759
 24 Cu   -0.00094   -0.00061    0.00668
 25 Cu   -0.00109    0.00831   -0.00130
 26 Cu    0.00102   -0.00179    0.00670
 27 Cu   -0.00083    0.00000    0.01547
 28 Cu    0.00016    0.00892    0.01796
 29 Cu   -0.00041    0.00456    0.01378
 30 Cu   -0.00113    0.00043    0.04848
 31 Cu   -0.00115    0.00073    0.03626
 32 Cu   -0.00906   -0.00527   -0.03655
 33 Cu   -0.00286   -0.00910   -0.05426
 34 Cu   -0.00655   -0.00333   -0.00657
 35 Cu   -0.00034    0.00580    0.00003
 36 Cu   -0.00567   -0.00154    0.01626
 37 Cu    0.01364   -0.01493   -0.09229
 38 Cu    0.00147    0.00065    0.04319
 39 Cu    0.00311    0.00070    0.04688
 40 Cu   -0.00642   -0.00685   -0.04977
 41 Cu    0.00858   -0.01183   -0.03429
 42 Cu    0.01018   -0.01089   -0.03081
 43 Cu    0.00152    0.00216    0.00401
 44 Cu    0.00151   -0.00167    0.00918
 45 Cu    0.00227    0.00448    0.02111
 46 Cu   -0.00071   -0.00102    0.01547
 47 Cu    0.00046    0.00422    0.02031
 48 H     0.00458   -0.04915   -0.05387
 49 H     0.00897   -0.01392    0.49097
 50 H    -0.22715   -0.05891    0.07588
 51 H     0.02063   -0.04278    0.00430
 52 H     0.01251   -0.04026   -0.00525
 53 H     0.03041    0.02153   -0.00597
 54 H     0.01060    0.01217   -0.01312
 55 H     0.08732   -0.00843   -0.02983
 56 H     0.08285    0.01943   -0.03144
 57 H    -0.00789    0.01144   -0.00316
 58 H    -0.00371    0.00704   -0.01300
 59 H     0.01468   -0.00252   -0.02771
 60 H     0.01541    0.02386    0.00394
 61 H     0.00938    0.01619   -0.00424
 62 H    -0.01358    0.01478   -0.00813
 63 H     0.01890   -0.00680   -0.01471
 64 H     0.00952   -0.00260   -0.00795
 65 H     0.00521   -0.01126   -0.00419
 66 O    -0.06819   -0.06067   -0.04465
 67 O     0.01974   -0.07902    0.00728
 68 O    -0.02394    0.02336   -0.00332
 69 O     0.12544   -0.00102   -0.04998
 70 O    -0.01539    0.00545   -0.00163
 71 O     0.01827    0.04240    0.01025
 72 O     0.01662    0.00679   -0.00086
 73 O     0.00510   -0.00692   -0.00946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160898    1.466137   14.190595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446503    3.685298   14.189788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735019    1.467184   14.200733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020146    3.685162   14.203048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299059    4.405677   16.332931    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017191    2.187107   16.329815    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727490    4.416499   16.288827    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443099    2.185069   16.306507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732851    5.918879   14.197917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018595    8.137718   14.199822    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299621    5.907208   14.203821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582047    8.143311   14.190984    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586447    6.640307   16.290560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295997    8.859179   16.322746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017007    6.638421   16.319785    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298649    1.458301   14.200083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582998    3.690575   14.189607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158180    4.415219   16.279676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582028    2.189886   16.288955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162225    5.916880   14.188979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446105    8.138891   14.189325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726211    8.865953   16.290243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440604    6.638045   16.308473    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155748    8.866333   16.281235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320216    1.733077   19.503738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291646    2.598385   18.277347    ( 0.0000,  0.0000,  0.0000)
  50 H      6.396670    2.423388   19.907310    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035794    4.589514   19.657944    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196779    4.483778   18.573718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772588    4.018370   19.614508    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393813    4.930268   18.507860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.815176    1.495548   20.225782    ( 0.0000,  0.0000,  0.0000)
  56 H      4.739009    3.105142   20.253026    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352499    6.192419   19.666708    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353608    7.081290   18.551396    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111810    6.829601   20.091612    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039512    9.028030   19.666533    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192837    8.956297   18.568986    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784875    8.478328   19.689449    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395633    9.320675   18.509853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671213    5.899672   20.063967    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606341    7.614597   20.075237    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438204    2.567777   19.345767    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049163    4.515582   19.582101    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325896    0.416947   19.531145    ( 0.0000,  0.0000,  0.0000)
  69 O      5.313704    2.317550   20.560442    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480653    7.029208   19.564490    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050073    8.939741   19.579888    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333512    4.849458   19.526206    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109516    6.765513   20.453189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:20  -5.36   +inf  -269.801120    2             
iter:   2  14:57:25  -5.08  -3.57  -269.800886    2             
iter:   3  14:58:31  -6.01  -3.64  -269.799234    2             
iter:   4  14:59:36  -6.78  -4.80  -269.799239    2             
iter:   5  15:00:41  -7.40  -4.87  -269.799258    2             

Converged after 5 iterations.

Dipole moment: (45.856765, -9.080924, 0.820244) |e|*Ang

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

Kinetic:       -620.106639
Potential:     +464.404399
External:        +0.000000
XC:            -124.785445
Entropy (-ST):   -0.521822
Local:          +10.949338
--------------------------
Free energy:   -270.060170
Extrapolated:  -269.799258

Fermi level: -1.64753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92999    0.23600
  0   296     -1.91100    0.23327
  0   297     -1.75261    0.18523
  0   298     -1.37015    0.01469

  1   295     -1.97081    0.24051
  1   296     -1.94664    0.23804
  1   297     -1.87193    0.22603
  1   298     -1.74067    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00144   -0.00052    0.03575
  1 Cu    0.00124    0.00092    0.04293
  2 Cu    0.00158    0.00122    0.04354
  3 Cu    0.00144    0.00130    0.04625
  4 Cu    0.01013   -0.01340   -0.02772
  5 Cu    0.01194   -0.00610   -0.02493
  6 Cu   -0.01268   -0.02057   -0.02358
  7 Cu   -0.00599   -0.01523   -0.01352
  8 Cu    0.01169   -0.00682   -0.01155
  9 Cu    0.00321    0.00065    0.00708
 10 Cu   -0.00362   -0.00176    0.00177
 11 Cu   -0.00407    0.00134    0.00053
 12 Cu   -0.00519    0.00641   -0.00909
 13 Cu    0.00176    0.00327   -0.00133
 14 Cu    0.00233   -0.00268    0.02051
 15 Cu   -0.00653    0.00013    0.01480
 16 Cu   -0.00100   -0.00095    0.04823
 17 Cu   -0.00083    0.00187    0.03596
 18 Cu    0.00153    0.00097    0.03690
 19 Cu   -0.00097    0.00097    0.04487
 20 Cu   -0.00959   -0.02501   -0.01937
 21 Cu   -0.00123   -0.01616   -0.00535
 22 Cu   -0.01287   -0.00219   -0.03721
 23 Cu    0.00033   -0.00222    0.00782
 24 Cu   -0.00081   -0.00043    0.00685
 25 Cu   -0.00119    0.00823   -0.00099
 26 Cu    0.00084   -0.00174    0.00679
 27 Cu   -0.00079    0.00019    0.01539
 28 Cu    0.00034    0.00902    0.01760
 29 Cu   -0.00033    0.00453    0.01332
 30 Cu   -0.00115    0.00043    0.04813
 31 Cu   -0.00121    0.00069    0.03595
 32 Cu   -0.00905   -0.00523   -0.03621
 33 Cu   -0.00263   -0.00934   -0.05392
 34 Cu   -0.00646   -0.00320   -0.00587
 35 Cu   -0.00035    0.00546    0.00094
 36 Cu   -0.00569   -0.00162    0.01576
 37 Cu    0.01374   -0.01517   -0.09197
 38 Cu    0.00141    0.00056    0.04277
 39 Cu    0.00314    0.00074    0.04636
 40 Cu   -0.00654   -0.00663   -0.04923
 41 Cu    0.00878   -0.01167   -0.03377
 42 Cu    0.01033   -0.01122   -0.03023
 43 Cu    0.00145    0.00224    0.00433
 44 Cu    0.00143   -0.00125    0.00942
 45 Cu    0.00222    0.00454    0.02089
 46 Cu   -0.00087   -0.00099    0.01498
 47 Cu    0.00022    0.00441    0.01988
 48 H     0.00527   -0.04985   -0.05357
 49 H     0.00761   -0.01393    0.49175
 50 H    -0.22594   -0.05878    0.07570
 51 H     0.02092   -0.04394    0.00415
 52 H     0.01284   -0.04155   -0.00518
 53 H     0.03145    0.02311   -0.00600
 54 H     0.01097    0.01229   -0.01385
 55 H     0.08846   -0.00618   -0.02633
 56 H     0.08100    0.02056   -0.02971
 57 H    -0.00736    0.01077   -0.00313
 58 H    -0.00371    0.00699   -0.01241
 59 H     0.01440   -0.00262   -0.02759
 60 H     0.01328    0.02433    0.00440
 61 H     0.00940    0.01663   -0.00242
 62 H    -0.01230    0.01642   -0.00840
 63 H     0.01882   -0.00650   -0.01524
 64 H     0.00935   -0.00335   -0.00836
 65 H     0.00516   -0.01200   -0.00420
 66 O    -0.07079   -0.06034   -0.04402
 67 O     0.01894   -0.07949    0.00714
 68 O    -0.02569    0.02093   -0.00205
 69 O     0.12367   -0.00702   -0.04775
 70 O    -0.01599    0.00626   -0.00220
 71 O     0.02250    0.04259    0.00799
 72 O     0.01484    0.00399    0.00051
 73 O     0.00553   -0.00539   -0.00944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160938    1.466108   14.190606    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446503    3.685261   14.189903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735031    1.467163   14.200773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020156    3.685152   14.203055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299060    4.405613   16.332956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017243    2.187107   16.329765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727534    4.416464   16.288936    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443137    2.185026   16.306609    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732886    5.918852   14.197986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018615    8.137714   14.199889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299634    5.907227   14.203854    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582080    8.143335   14.191057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586447    6.640275   16.290590    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296012    8.859229   16.322852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017040    6.638419   16.319923    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298662    1.458275   14.200019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583014    3.690576   14.189538    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158164    4.415145   16.279820    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582002    2.189928   16.288956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162254    5.916836   14.189051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446140    8.138840   14.189394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726266    8.865979   16.290383    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440641    6.638012   16.308629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155782    8.866335   16.281329    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320065    1.733042   19.503791    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291287    2.598352   18.277554    ( 0.0000,  0.0000,  0.0000)
  50 H      6.397042    2.423379   19.908407    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036104    4.589158   19.658035    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197038    4.483098   18.573828    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772835    4.018418   19.614547    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393883    4.930380   18.507866    ( 0.0000,  0.0000,  0.0000)
  55 H      4.815682    1.495592   20.227224    ( 0.0000,  0.0000,  0.0000)
  56 H      4.739607    3.104923   20.254444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352440    6.192525   19.666732    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353593    7.081366   18.551351    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111715    6.829489   20.091474    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039650    9.028126   19.666555    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193082    8.956534   18.569116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784768    8.478447   19.689450    ( 0.0000,  0.0000,  0.0000)
  63 H      1.395878    9.320526   18.509850    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671207    5.899496   20.063908    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606257    7.614529   20.075240    ( 0.0000,  0.0000,  0.0000)
  66 O      7.437931    2.567715   19.346025    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049422    4.514770   19.582179    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325919    0.416986   19.531116    ( 0.0000,  0.0000,  0.0000)
  69 O      5.313994    2.317383   20.562643    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480541    7.029258   19.564469    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050206    8.939895   19.580013    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333686    4.849524   19.526199    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109406    6.765357   20.453085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:30  -5.20   +inf  -269.801675    2             
iter:   2  15:03:35  -5.01  -3.53  -269.801314    2             
iter:   3  15:04:40  -5.92  -3.61  -269.799409    2             
iter:   4  15:05:46  -6.36  -4.62  -269.799399    2             
iter:   5  15:06:51  -7.10  -4.75  -269.799422    2             
iter:   6  15:07:56  -7.64  -4.75  -269.799420    2             

Converged after 6 iterations.

Dipole moment: (45.850611, -9.102977, 0.820104) |e|*Ang

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

Kinetic:       -620.168394
Potential:     +464.454659
External:        +0.000000
XC:            -124.773479
Entropy (-ST):   -0.521824
Local:          +10.948706
--------------------------
Free energy:   -270.060332
Extrapolated:  -269.799420

Fermi level: -1.64807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93056    0.23600
  0   296     -1.91153    0.23326
  0   297     -1.75314    0.18523
  0   298     -1.37070    0.01469

  1   295     -1.97135    0.24051
  1   296     -1.94717    0.23804
  1   297     -1.87225    0.22599
  1   298     -1.74122    0.17935


No gap

Forces in eV/Ang:
  0 Cu    0.00124   -0.00133    0.03475
  1 Cu    0.00107    0.00106    0.04166
  2 Cu    0.00171    0.00039    0.04259
  3 Cu    0.00140    0.00145    0.04521
  4 Cu    0.00961   -0.01255   -0.02848
  5 Cu    0.01193   -0.00706   -0.02553
  6 Cu   -0.01272   -0.01976   -0.02481
  7 Cu   -0.00640   -0.01633   -0.01443
  8 Cu    0.01192   -0.00738   -0.01226
  9 Cu    0.00316    0.00215    0.00585
 10 Cu   -0.00413   -0.00244    0.00071
 11 Cu   -0.00451    0.00288   -0.00049
 12 Cu   -0.00500    0.00758   -0.00865
 13 Cu    0.00172    0.00330   -0.00002
 14 Cu    0.00202   -0.00132    0.02026
 15 Cu   -0.00682    0.00022    0.01482
 16 Cu   -0.00094   -0.00016    0.04713
 17 Cu   -0.00064    0.00172    0.03513
 18 Cu    0.00133    0.00175    0.03599
 19 Cu   -0.00108    0.00082    0.04403
 20 Cu   -0.00944   -0.02575   -0.01973
 21 Cu   -0.00159   -0.01513   -0.00589
 22 Cu   -0.01245   -0.00096   -0.03787
 23 Cu   -0.00022   -0.00151    0.00694
 24 Cu   -0.00113   -0.00191    0.00602
 25 Cu   -0.00109    0.00890   -0.00183
 26 Cu    0.00125   -0.00323    0.00589
 27 Cu   -0.00036    0.00016    0.01482
 28 Cu    0.00062    0.00785    0.01761
 29 Cu   -0.00056    0.00433    0.01268
 30 Cu   -0.00108   -0.00041    0.04705
 31 Cu   -0.00101    0.00083    0.03468
 32 Cu   -0.00860   -0.00637   -0.03713
 33 Cu   -0.00204   -0.00852   -0.05475
 34 Cu   -0.00616   -0.00387   -0.00645
 35 Cu    0.00023    0.00684    0.00043
 36 Cu   -0.00553   -0.00032    0.01516
 37 Cu    0.01410   -0.01521   -0.09061
 38 Cu    0.00154    0.00135    0.04181
 39 Cu    0.00306    0.00058    0.04561
 40 Cu   -0.00634   -0.00743   -0.04937
 41 Cu    0.00849   -0.01247   -0.03399
 42 Cu    0.01032   -0.01035   -0.03040
 43 Cu    0.00188    0.00301    0.00343
 44 Cu    0.00134   -0.00264    0.00857
 45 Cu    0.00187    0.00315    0.02080
 46 Cu   -0.00098   -0.00114    0.01408
 47 Cu    0.00028    0.00322    0.01936
 48 H     0.00586   -0.05018   -0.05327
 49 H     0.00601   -0.01378    0.49249
 50 H    -0.22758   -0.05935    0.07550
 51 H     0.02078   -0.04436    0.00379
 52 H     0.01291   -0.04153   -0.00546
 53 H     0.03094    0.02336   -0.00587
 54 H     0.01118    0.01215   -0.01409
 55 H     0.08826   -0.00493   -0.02622
 56 H     0.08047    0.01835   -0.02952
 57 H    -0.00713    0.01041   -0.00318
 58 H    -0.00375    0.00679   -0.01205
 59 H     0.01441   -0.00244   -0.02721
 60 H     0.01325    0.02444    0.00468
 61 H     0.00931    0.01671   -0.00129
 62 H    -0.01156    0.01658   -0.00827
 63 H     0.01813   -0.00596   -0.01534
 64 H     0.00906   -0.00401   -0.00873
 65 H     0.00488   -0.01205   -0.00455
 66 O    -0.06932   -0.05924   -0.04649
 67 O     0.01930   -0.07097    0.00751
 68 O    -0.02721    0.01985   -0.00064
 69 O     0.13052   -0.00818   -0.06215
 70 O    -0.01638    0.00666   -0.00310
 71 O     0.02427    0.03985    0.00594
 72 O     0.01269    0.00384    0.00168
 73 O     0.00652   -0.00384   -0.00861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160982    1.466073   14.190624    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446506    3.685224   14.190032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735041    1.467133   14.200814    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020164    3.685149   14.203061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299067    4.405546   16.332991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017303    2.187105   16.329719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727584    4.416431   16.289061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443180    2.184976   16.306727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732925    5.918822   14.198066    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018638    8.137700   14.199968    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299650    5.907253   14.203894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582120    8.143354   14.191139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586451    6.640239   16.290621    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296036    8.859279   16.322971    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017079    6.638415   16.320078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298685    1.458244   14.199950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583038    3.690581   14.189467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158148    4.415066   16.279977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581976    2.189975   16.288990    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162291    5.916790   14.189136    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446181    8.138775   14.189476    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726328    8.865997   16.290546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440681    6.637971   16.308804    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155820    8.866331   16.281427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319912    1.733001   19.503857    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290821    2.598322   18.277792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.397517    2.423376   19.909694    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036477    4.588702   19.658142    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197354    4.482254   18.573967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773134    4.018494   19.614588    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393973    4.930519   18.507866    ( 0.0000,  0.0000,  0.0000)
  55 H      4.816305    1.495696   20.228998    ( 0.0000,  0.0000,  0.0000)
  56 H      4.740287    3.104659   20.256162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352380    6.192633   19.666762    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353574    7.081454   18.551310    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111593    6.829352   20.091311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039785    9.028242   19.666592    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193378    8.956824   18.569304    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784668    8.478606   19.689450    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396165    9.320358   18.509843    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671195    5.899267   20.063830    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606151    7.614434   20.075239    ( 0.0000,  0.0000,  0.0000)
  66 O      7.437599    2.567657   19.346323    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049728    4.513848   19.582265    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325926    0.416995   19.531105    ( 0.0000,  0.0000,  0.0000)
  69 O      5.314368    2.317098   20.565198    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480395    7.029328   19.564430    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050422    8.940062   19.580129    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333860    4.849572   19.526208    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109284    6.765195   20.452966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:45  -5.46   +inf  -269.799729    3             
iter:   2  15:10:50  -6.59  -4.16  -269.799649    2             
iter:   3  15:11:56  -6.82  -4.41  -269.799576    2             
iter:   4  15:13:01  -6.06  -4.38  -269.799609    2             
iter:   5  15:14:06  -7.27  -4.70  -269.799596    2             
iter:   6  15:15:12  -7.41  -4.75  -269.799606    2             

Converged after 6 iterations.

Dipole moment: (45.842329, -9.125461, 0.818792) |e|*Ang

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

Kinetic:       -620.245678
Potential:     +464.518262
External:        +0.000000
XC:            -124.759887
Entropy (-ST):   -0.521804
Local:          +10.948599
--------------------------
Free energy:   -270.060509
Extrapolated:  -269.799606

Fermi level: -1.64849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93095    0.23600
  0   296     -1.91196    0.23326
  0   297     -1.75356    0.18523
  0   298     -1.37115    0.01469

  1   295     -1.97176    0.24051
  1   296     -1.94760    0.23804
  1   297     -1.87288    0.22603
  1   298     -1.74168    0.17936


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00028    0.03678
  1 Cu    0.00111    0.00091    0.04355
  2 Cu    0.00182    0.00144    0.04460
  3 Cu    0.00135    0.00128    0.04715
  4 Cu    0.00952   -0.01323   -0.02749
  5 Cu    0.01199   -0.00646   -0.02461
  6 Cu   -0.01271   -0.02039   -0.02423
  7 Cu   -0.00652   -0.01556   -0.01365
  8 Cu    0.01183   -0.00691   -0.01191
  9 Cu    0.00315    0.00128    0.00555
 10 Cu   -0.00423   -0.00228    0.00082
 11 Cu   -0.00449    0.00188   -0.00043
 12 Cu   -0.00504    0.00677   -0.00620
 13 Cu    0.00154    0.00309    0.00279
 14 Cu    0.00194   -0.00217    0.02262
 15 Cu   -0.00691    0.00013    0.01680
 16 Cu   -0.00089   -0.00129    0.04918
 17 Cu   -0.00043    0.00186    0.03732
 18 Cu    0.00122    0.00070    0.03805
 19 Cu   -0.00128    0.00099    0.04616
 20 Cu   -0.00938   -0.02503   -0.01865
 21 Cu   -0.00162   -0.01598   -0.00489
 22 Cu   -0.01226   -0.00175   -0.03689
 23 Cu   -0.00047   -0.00181    0.00699
 24 Cu   -0.00140   -0.00088    0.00607
 25 Cu   -0.00101    0.00829   -0.00192
 26 Cu    0.00140   -0.00246    0.00567
 27 Cu   -0.00022    0.00029    0.01684
 28 Cu    0.00065    0.00896    0.01939
 29 Cu   -0.00087    0.00434    0.01457
 30 Cu   -0.00108    0.00079    0.04899
 31 Cu   -0.00100    0.00070    0.03670
 32 Cu   -0.00847   -0.00561   -0.03640
 33 Cu   -0.00192   -0.00913   -0.05381
 34 Cu   -0.00604   -0.00333   -0.00590
 35 Cu    0.00029    0.00573    0.00101
 36 Cu   -0.00535   -0.00115    0.01677
 37 Cu    0.01426   -0.01563   -0.08776
 38 Cu    0.00161    0.00031    0.04392
 39 Cu    0.00303    0.00074    0.04766
 40 Cu   -0.00613   -0.00686   -0.04819
 41 Cu    0.00830   -0.01180   -0.03283
 42 Cu    0.01023   -0.01114   -0.02921
 43 Cu    0.00195    0.00271    0.00322
 44 Cu    0.00138   -0.00149    0.00864
 45 Cu    0.00163    0.00396    0.02262
 46 Cu   -0.00083   -0.00090    0.01574
 47 Cu    0.00043    0.00431    0.02097
 48 H     0.00567   -0.04976   -0.05319
 49 H     0.00423   -0.01377    0.49327
 50 H    -0.22825   -0.06022    0.07522
 51 H     0.02039   -0.04514    0.00341
 52 H     0.01321   -0.04225   -0.00637
 53 H     0.02918    0.02160   -0.00561
 54 H     0.01139    0.01182   -0.01348
 55 H     0.08594   -0.00804   -0.02653
 56 H     0.08154    0.01434   -0.02721
 57 H    -0.00773    0.01116   -0.00336
 58 H    -0.00392    0.00669   -0.01218
 59 H     0.01461   -0.00215   -0.02702
 60 H     0.01653    0.02436    0.00458
 61 H     0.00960    0.01708   -0.00202
 62 H    -0.01225    0.01472   -0.00781
 63 H     0.01755   -0.00538   -0.01480
 64 H     0.00937   -0.00362   -0.00858
 65 H     0.00447   -0.01164   -0.00524
 66 O    -0.06768   -0.05980   -0.05013
 67 O     0.01984   -0.06589    0.00783
 68 O    -0.02627    0.02202   -0.00236
 69 O     0.13591    0.00033   -0.07067
 70 O    -0.01542    0.00502   -0.00339
 71 O     0.02065    0.03838    0.00571
 72 O     0.01300    0.00600    0.00040
 73 O     0.00663   -0.00503   -0.00830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161031    1.466035   14.190655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446511    3.685179   14.190174    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735049    1.467095   14.200859    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020169    3.685145   14.203064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299080    4.405465   16.333068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017373    2.187096   16.329708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727640    4.416391   16.289228    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443230    2.184915   16.306880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732964    5.918785   14.198163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018663    8.137684   14.200063    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299671    5.907280   14.203942    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582172    8.143373   14.191229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586463    6.640200   16.290674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296073    8.859343   16.323123    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017125    6.638406   16.320273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298721    1.458210   14.199878    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583074    3.690578   14.189397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158135    4.414972   16.280168    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581951    2.190024   16.289105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162340    5.916739   14.189236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446231    8.138702   14.189575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726396    8.866013   16.290758    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440729    6.637924   16.309021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155867    8.866329   16.281547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319762    1.732962   19.503942    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290190    2.598299   18.278045    ( 0.0000,  0.0000,  0.0000)
  50 H      6.398140    2.423381   19.911215    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036928    4.588100   19.658269    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197746    4.481178   18.574137    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773484    4.018588   19.614633    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394090    4.930690   18.507865    ( 0.0000,  0.0000,  0.0000)
  55 H      4.817054    1.495845   20.231201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741082    3.104288   20.258295    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352312    6.192749   19.666797    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353549    7.081555   18.551271    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111438    6.829185   20.091119    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039946    9.028377   19.666649    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193743    8.957190   18.569565    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784576    8.478796   19.689455    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396499    9.320171   18.509837    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671179    5.898967   20.063727    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606010    7.614304   20.075224    ( 0.0000,  0.0000,  0.0000)
  66 O      7.437214    2.567605   19.346637    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050101    4.512829   19.582365    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325925    0.416985   19.531100    ( 0.0000,  0.0000,  0.0000)
  69 O      5.314913    2.316744   20.568114    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480212    7.029408   19.564363    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050713    8.940223   19.580232    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334032    4.849619   19.526226    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109145    6.765010   20.452834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:01  -5.19   +inf  -269.801528    3             
iter:   2  15:18:06  -5.10  -3.53  -269.801285    2             
iter:   3  15:19:12  -5.91  -3.68  -269.799732    2             
iter:   4  15:20:17  -6.16  -4.23  -269.799789    3             
iter:   5  15:21:22  -7.10  -4.63  -269.799800    2             
iter:   6  15:22:27  -7.30  -4.45  -269.799775    2             
iter:   7  15:23:33  -7.28  -4.68  -269.799744    2             
iter:   8  15:24:38  -8.03  -5.09  -269.799734    2             

Converged after 8 iterations.

Dipole moment: (45.831840, -9.152882, 0.820591) |e|*Ang

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

Kinetic:       -620.051247
Potential:     +464.337034
External:        +0.000000
XC:            -124.773166
Entropy (-ST):   -0.521881
Local:          +10.948585
--------------------------
Free energy:   -270.060675
Extrapolated:  -269.799734

Fermi level: -1.64763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92995    0.23598
  0   296     -1.91112    0.23327
  0   297     -1.75277    0.18526
  0   298     -1.37009    0.01467

  1   295     -1.97077    0.24050
  1   296     -1.94674    0.23804
  1   297     -1.87192    0.22601
  1   298     -1.74067    0.17929


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00089    0.03553
  1 Cu    0.00110    0.00091    0.04211
  2 Cu    0.00188    0.00092    0.04328
  3 Cu    0.00138    0.00127    0.04540
  4 Cu    0.00989   -0.01287   -0.02880
  5 Cu    0.01211   -0.00730   -0.02607
  6 Cu   -0.01270   -0.01999   -0.02553
  7 Cu   -0.00639   -0.01608   -0.01508
  8 Cu    0.01150   -0.00688   -0.01244
  9 Cu    0.00314    0.00175    0.00454
 10 Cu   -0.00378   -0.00243    0.00018
 11 Cu   -0.00390    0.00220   -0.00146
 12 Cu   -0.00482    0.00806   -0.01164
 13 Cu    0.00100    0.00305   -0.00337
 14 Cu    0.00131   -0.00133    0.01676
 15 Cu   -0.00715    0.00012    0.01188
 16 Cu   -0.00097   -0.00077    0.04820
 17 Cu   -0.00037    0.00171    0.03645
 18 Cu    0.00124    0.00136    0.03667
 19 Cu   -0.00145    0.00085    0.04517
 20 Cu   -0.00939   -0.02548   -0.02012
 21 Cu   -0.00136   -0.01541   -0.00645
 22 Cu   -0.01234   -0.00114   -0.03840
 23 Cu   -0.00035   -0.00155    0.00591
 24 Cu   -0.00132   -0.00103    0.00502
 25 Cu   -0.00089    0.00786   -0.00297
 26 Cu    0.00115   -0.00291    0.00446
 27 Cu   -0.00006    0.00025    0.01239
 28 Cu    0.00072    0.00746    0.01426
 29 Cu   -0.00067    0.00439    0.00983
 30 Cu   -0.00113    0.00041    0.04785
 31 Cu   -0.00103    0.00076    0.03529
 32 Cu   -0.00866   -0.00602   -0.03797
 33 Cu   -0.00230   -0.00868   -0.05535
 34 Cu   -0.00621   -0.00319   -0.00663
 35 Cu   -0.00025    0.00629    0.00033
 36 Cu   -0.00509   -0.00012    0.01162
 37 Cu    0.01515   -0.01591   -0.09373
 38 Cu    0.00166    0.00092    0.04272
 39 Cu    0.00315    0.00061    0.04674
 40 Cu   -0.00608   -0.00749   -0.04975
 41 Cu    0.00837   -0.01226   -0.03458
 42 Cu    0.01015   -0.01040   -0.03075
 43 Cu    0.00161    0.00285    0.00203
 44 Cu    0.00142   -0.00171    0.00766
 45 Cu    0.00107    0.00300    0.01664
 46 Cu   -0.00108   -0.00093    0.01160
 47 Cu    0.00061    0.00342    0.01632
 48 H     0.00499   -0.04842   -0.05368
 49 H     0.00268   -0.01378    0.49302
 50 H    -0.22667   -0.06111    0.07334
 51 H     0.01944   -0.04568    0.00273
 52 H     0.01343   -0.04287   -0.00864
 53 H     0.02666    0.01882   -0.00559
 54 H     0.01160    0.01156   -0.01327
 55 H     0.08153   -0.01561   -0.02796
 56 H     0.08142    0.01235   -0.02489
 57 H    -0.00877    0.01261   -0.00401
 58 H    -0.00422    0.00661   -0.01431
 59 H     0.01474   -0.00162   -0.02703
 60 H     0.02142    0.02386    0.00402
 61 H     0.01032    0.01717   -0.00623
 62 H    -0.01388    0.01125   -0.00743
 63 H     0.01688   -0.00510   -0.01486
 64 H     0.01016   -0.00189   -0.00812
 65 H     0.00435   -0.01142   -0.00621
 66 O    -0.06544   -0.06159   -0.04188
 67 O     0.01898   -0.06451    0.01454
 68 O    -0.02398    0.02564   -0.00022
 69 O     0.13593    0.01129   -0.07204
 70 O    -0.01322    0.00272    0.00132
 71 O     0.01418    0.03796    0.01415
 72 O     0.01518    0.00944    0.00271
 73 O     0.00588   -0.00730   -0.00805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161081    1.465994   14.190695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446519    3.685130   14.190317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735058    1.467044   14.200898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020178    3.685144   14.203052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299105    4.405382   16.333126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017447    2.187080   16.329662    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727694    4.416353   16.289372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443285    2.184841   16.307014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733006    5.918745   14.198265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018690    8.137666   14.200162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299699    5.907303   14.203987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582235    8.143387   14.191315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586486    6.640158   16.290699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296126    8.859402   16.323247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017180    6.638393   16.320455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298772    1.458176   14.199795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583117    3.690574   14.189320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158127    4.414875   16.280332    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581939    2.190073   16.289242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162398    5.916684   14.189338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446291    8.138618   14.189680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726463    8.866016   16.290951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440781    6.637869   16.309234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155925    8.866320   16.281633    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319616    1.732947   19.504038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289362    2.598292   18.278308    ( 0.0000,  0.0000,  0.0000)
  50 H      6.398944    2.423387   19.912954    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037453    4.587327   19.658410    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198224    4.479835   18.574315    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773856    4.018668   19.614677    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394240    4.930896   18.507864    ( 0.0000,  0.0000,  0.0000)
  55 H      4.817888    1.495948   20.233831    ( 0.0000,  0.0000,  0.0000)
  56 H      4.742005    3.103774   20.260887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352218    6.192890   19.666828    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353512    7.081669   18.551209    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111247    6.828990   20.090891    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040195    9.028520   19.666721    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194191    8.957638   18.569858    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784477    8.478977   19.689469    ( 0.0000,  0.0000,  0.0000)
  63 H      1.396879    9.319966   18.509835    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671167    5.898610   20.063604    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605828    7.614138   20.075181    ( 0.0000,  0.0000,  0.0000)
  66 O      7.436811    2.567546   19.347057    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050535    4.511715   19.582558    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325946    0.416990   19.531129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.315655    2.316449   20.571366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480012    7.029471   19.564321    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051008    8.940370   19.580416    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334227    4.849705   19.526279    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108978    6.764772   20.452687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:22  -5.46   +inf  -269.800312    2             
iter:   2  15:27:27  -5.88  -3.89  -269.800100    2             
iter:   3  15:28:33  -6.66  -4.02  -269.799936    2             
iter:   4  15:29:38  -6.25  -4.39  -269.799907    2             
iter:   5  15:30:43  -7.48  -4.61  -269.799875    2             

Converged after 5 iterations.

Dipole moment: (45.819131, -9.178829, 0.820414) |e|*Ang

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

Kinetic:       -620.077858
Potential:     +464.348903
External:        +0.000000
XC:            -124.762437
Entropy (-ST):   -0.521906
Local:          +10.952470
--------------------------
Free energy:   -270.060829
Extrapolated:  -269.799875

Fermi level: -1.64773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93001    0.23597
  0   296     -1.91120    0.23327
  0   297     -1.75288    0.18526
  0   298     -1.37012    0.01466

  1   295     -1.97082    0.24049
  1   296     -1.94683    0.23804
  1   297     -1.87204    0.22601
  1   298     -1.74072    0.17927


No gap

Forces in eV/Ang:
  0 Cu    0.00097   -0.00117    0.03592
  1 Cu    0.00092    0.00082    0.04208
  2 Cu    0.00210    0.00065    0.04364
  3 Cu    0.00143    0.00119    0.04529
  4 Cu    0.00991   -0.01275   -0.02881
  5 Cu    0.01222   -0.00805   -0.02621
  6 Cu   -0.01271   -0.01978   -0.02564
  7 Cu   -0.00651   -0.01649   -0.01536
  8 Cu    0.01119   -0.00674   -0.01283
  9 Cu    0.00327    0.00209    0.00348
 10 Cu   -0.00357   -0.00242   -0.00012
 11 Cu   -0.00368    0.00224   -0.00159
 12 Cu   -0.00521    0.00783   -0.01061
 13 Cu    0.00078    0.00339   -0.00213
 14 Cu    0.00137   -0.00152    0.01786
 15 Cu   -0.00707    0.00073    0.01259
 16 Cu   -0.00106   -0.00056    0.04862
 17 Cu   -0.00013    0.00173    0.03722
 18 Cu    0.00108    0.00169    0.03696
 19 Cu   -0.00180    0.00086    0.04590
 20 Cu   -0.00943   -0.02560   -0.02025
 21 Cu   -0.00139   -0.01486   -0.00669
 22 Cu   -0.01215   -0.00061   -0.03858
 23 Cu   -0.00045   -0.00138    0.00475
 24 Cu   -0.00144   -0.00086    0.00389
 25 Cu   -0.00095    0.00737   -0.00394
 26 Cu    0.00090   -0.00316    0.00309
 27 Cu   -0.00025    0.00008    0.01282
 28 Cu    0.00028    0.00774    0.01463
 29 Cu   -0.00101    0.00401    0.00997
 30 Cu   -0.00119    0.00031    0.04817
 31 Cu   -0.00091    0.00070    0.03533
 32 Cu   -0.00858   -0.00638   -0.03830
 33 Cu   -0.00228   -0.00846   -0.05546
 34 Cu   -0.00650   -0.00292   -0.00624
 35 Cu   -0.00067    0.00646    0.00062
 36 Cu   -0.00486   -0.00009    0.01203
 37 Cu    0.01504   -0.01589   -0.09269
 38 Cu    0.00192    0.00122    0.04311
 39 Cu    0.00326    0.00057    0.04768
 40 Cu   -0.00575   -0.00789   -0.04987
 41 Cu    0.00820   -0.01257   -0.03477
 42 Cu    0.01011   -0.00978   -0.03089
 43 Cu    0.00134    0.00306    0.00054
 44 Cu    0.00127   -0.00133    0.00633
 45 Cu    0.00110    0.00321    0.01678
 46 Cu   -0.00087   -0.00110    0.01138
 47 Cu    0.00048    0.00389    0.01663
 48 H     0.00423   -0.04825   -0.05316
 49 H     0.00007   -0.01416    0.49499
 50 H    -0.22121   -0.06116    0.07298
 51 H     0.01902   -0.04862    0.00302
 52 H     0.01442   -0.04769   -0.00722
 53 H     0.02609    0.01755   -0.00508
 54 H     0.01212    0.01153   -0.01144
 55 H     0.08078   -0.02080   -0.02020
 56 H     0.08076    0.01404   -0.01648
 57 H    -0.00944    0.01337   -0.00405
 58 H    -0.00452    0.00673   -0.01449
 59 H     0.01471   -0.00163   -0.02735
 60 H     0.02391    0.02414    0.00425
 61 H     0.01198    0.01871   -0.00772
 62 H    -0.01525    0.00937   -0.00685
 63 H     0.01715   -0.00526   -0.01328
 64 H     0.01125   -0.00067   -0.00751
 65 H     0.00446   -0.01209   -0.00669
 66 O    -0.07338   -0.06399   -0.03227
 67 O     0.01678   -0.08083    0.01636
 68 O    -0.02235    0.02658   -0.00004
 69 O     0.11861    0.01369   -0.04509
 70 O    -0.01198    0.00061    0.00345
 71 O     0.01320    0.04270    0.01589
 72 O     0.01703    0.00785    0.00299
 73 O     0.00526   -0.00938   -0.00980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161130    1.465952   14.190737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446533    3.685082   14.190447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735074    1.466979   14.200925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020193    3.685147   14.203020    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299138    4.405296   16.333173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017522    2.187058   16.329590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727749    4.416316   16.289503    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443346    2.184761   16.307133    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733049    5.918703   14.198356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018719    8.137645   14.200250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299734    5.907315   14.204012    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582306    8.143390   14.191373    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586519    6.640111   16.290697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296192    8.859461   16.323344    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017240    6.638369   16.320622    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298837    1.458147   14.199703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583162    3.690571   14.189239    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158131    4.414775   16.280469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581944    2.190118   16.289410    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162463    5.916628   14.189421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446362    8.138525   14.189773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726530    8.866003   16.291125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440841    6.637802   16.309441    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155995    8.866309   16.281682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319478    1.732963   19.504139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288280    2.598304   18.278665    ( 0.0000,  0.0000,  0.0000)
  50 H      6.400006    2.423389   19.914914    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038055    4.586303   19.658573    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198811    4.478109   18.574517    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774243    4.018716   19.614718    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394433    4.931146   18.507888    ( 0.0000,  0.0000,  0.0000)
  55 H      4.818816    1.495915   20.237013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.743073    3.103119   20.264079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352082    6.193067   19.666853    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353458    7.081800   18.551116    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111015    6.828760   20.090615    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040579    9.028673   19.666814    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194759    8.958201   18.570162    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784356    8.479114   19.689504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397313    9.319738   18.509857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671178    5.898202   20.063465    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605601    7.613917   20.075098    ( 0.0000,  0.0000,  0.0000)
  66 O      7.436285    2.567445   19.347721    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051007    4.510247   19.582887    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326017    0.417027   19.531200    ( 0.0000,  0.0000,  0.0000)
  69 O      5.316409    2.316260   20.575305    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479810    7.029482   19.564336    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051293    8.940563   19.580722    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334473    4.849816   19.526377    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108772    6.764440   20.452500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:50  -5.13   +inf  -269.801178    2             
iter:   2  15:36:55  -5.46  -3.71  -269.800628    2             
iter:   3  15:38:01  -6.27  -3.82  -269.800101    2             
iter:   4  15:39:06  -5.49  -4.33  -269.800108    2             
iter:   5  15:40:11  -6.75  -4.41  -269.799992    2             
iter:   6  15:41:17  -6.53  -4.66  -269.799984    2             
iter:   7  15:42:22  -7.38  -4.86  -269.799990    2             
iter:   8  15:43:27  -7.53  -4.99  -269.800005    2             

Converged after 8 iterations.

Dipole moment: (45.803083, -9.211900, 0.818492) |e|*Ang

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

Kinetic:       -620.313692
Potential:     +464.556920
External:        +0.000000
XC:            -124.728387
Entropy (-ST):   -0.521853
Local:          +10.946081
--------------------------
Free energy:   -270.060931
Extrapolated:  -269.800005

Fermi level: -1.64907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93142    0.23598
  0   296     -1.91253    0.23326
  0   297     -1.75419    0.18525
  0   298     -1.37160    0.01468

  1   295     -1.97222    0.24050
  1   296     -1.94818    0.23804
  1   297     -1.87348    0.22603
  1   298     -1.74218    0.17932


No gap

Forces in eV/Ang:
  0 Cu    0.00125   -0.00183    0.03531
  1 Cu    0.00115    0.00098    0.04244
  2 Cu    0.00180   -0.00015    0.04333
  3 Cu    0.00142    0.00133    0.04623
  4 Cu    0.00928   -0.01243   -0.02744
  5 Cu    0.01210   -0.00773   -0.02468
  6 Cu   -0.01287   -0.01950   -0.02531
  7 Cu   -0.00668   -0.01694   -0.01417
  8 Cu    0.01129   -0.00690   -0.01114
  9 Cu    0.00354    0.00250    0.00501
 10 Cu   -0.00380   -0.00242    0.00122
 11 Cu   -0.00434    0.00281    0.00024
 12 Cu   -0.00449    0.00926   -0.00957
 13 Cu    0.00081    0.00297   -0.00046
 14 Cu    0.00131   -0.00069    0.01874
 15 Cu   -0.00731    0.00046    0.01352
 16 Cu   -0.00086    0.00022    0.04786
 17 Cu   -0.00057    0.00177    0.03554
 18 Cu    0.00137    0.00224    0.03677
 19 Cu   -0.00116    0.00097    0.04459
 20 Cu   -0.00935   -0.02560   -0.01852
 21 Cu   -0.00153   -0.01480   -0.00517
 22 Cu   -0.01232   -0.00038   -0.03741
 23 Cu   -0.00030   -0.00107    0.00748
 24 Cu   -0.00101   -0.00222    0.00657
 25 Cu   -0.00118    0.00845   -0.00116
 26 Cu    0.00082   -0.00422    0.00578
 27 Cu    0.00028    0.00089    0.01511
 28 Cu    0.00106    0.00591    0.01594
 29 Cu   -0.00046    0.00474    0.01050
 30 Cu   -0.00117   -0.00083    0.04773
 31 Cu   -0.00115    0.00082    0.03561
 32 Cu   -0.00815   -0.00688   -0.03711
 33 Cu   -0.00141   -0.00852   -0.05412
 34 Cu   -0.00609   -0.00330   -0.00402
 35 Cu   -0.00004    0.00662    0.00316
 36 Cu   -0.00505    0.00114    0.01377
 37 Cu    0.01521   -0.01605   -0.08922
 38 Cu    0.00142    0.00186    0.04255
 39 Cu    0.00305    0.00077    0.04603
 40 Cu   -0.00622   -0.00765   -0.04788
 41 Cu    0.00873   -0.01262   -0.03257
 42 Cu    0.01051   -0.01051   -0.02869
 43 Cu    0.00164    0.00353    0.00370
 44 Cu    0.00121   -0.00229    0.00902
 45 Cu    0.00097    0.00173    0.01870
 46 Cu   -0.00167   -0.00064    0.01250
 47 Cu    0.00033    0.00225    0.01929
 48 H     0.00461   -0.04832   -0.05347
 49 H     0.00056   -0.01445    0.50059
 50 H    -0.22613   -0.06229    0.06992
 51 H     0.01602   -0.04550    0.00209
 52 H     0.01234   -0.04340   -0.00014
 53 H     0.02436    0.01838   -0.00556
 54 H     0.01194    0.01058   -0.00736
 55 H     0.08099   -0.01634   -0.02699
 56 H     0.07420    0.01923   -0.02626
 57 H    -0.00771    0.01077   -0.00399
 58 H    -0.00380    0.00596   -0.01082
 59 H     0.01527   -0.00090   -0.02608
 60 H     0.02123    0.02386    0.00456
 61 H     0.01033    0.01771   -0.00478
 62 H    -0.01403    0.00935   -0.00695
 63 H     0.01502   -0.00390   -0.00994
 64 H     0.01020   -0.00100   -0.00773
 65 H     0.00470   -0.01225   -0.00692
 66 O    -0.05961   -0.06193   -0.05523
 67 O     0.02181   -0.05410    0.00423
 68 O    -0.02377    0.02877   -0.00833
 69 O     0.14363    0.00573   -0.09424
 70 O    -0.01331    0.00486   -0.00491
 71 O     0.01434    0.03658    0.01338
 72 O     0.01639    0.01136   -0.00542
 73 O     0.00448   -0.00798   -0.00879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161170    1.465908   14.190821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446557    3.685042   14.190581    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735096    1.466897   14.200960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020208    3.685166   14.202994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299198    4.405228   16.333230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017601    2.187020   16.329513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727801    4.416296   16.289621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443415    2.184667   16.307238    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733097    5.918664   14.198478    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018757    8.137597   14.200370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299775    5.907328   14.204066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582386    8.143361   14.191442    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586575    6.640072   16.290695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296289    8.859481   16.323413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017318    6.638342   16.320773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298929    1.458118   14.199644    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583222    3.690568   14.189200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158150    4.414696   16.280592    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581967    2.190160   16.289727    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162543    5.916580   14.189536    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446444    8.138403   14.189894    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726593    8.865941   16.291296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440898    6.637731   16.309653    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156078    8.866262   16.281723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319377    1.733060   19.504258    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286889    2.598358   18.278983    ( 0.0000,  0.0000,  0.0000)
  50 H      6.401424    2.423402   19.917023    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038686    4.585026   19.658747    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199486    4.475979   18.574883    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774598    4.018727   19.614742    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394671    4.931436   18.508025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.819834    1.495793   20.240731    ( 0.0000,  0.0000,  0.0000)
  56 H      4.744165    3.102377   20.267812    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351923    6.193233   19.666871    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353394    7.081931   18.551056    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110735    6.828498   20.090310    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041078    9.028805   19.666937    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195442    8.958879   18.570535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784244    8.479182   19.689568    ( 0.0000,  0.0000,  0.0000)
  63 H      1.397772    9.319507   18.509983    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671195    5.897721   20.063308    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605314    7.613623   20.074959    ( 0.0000,  0.0000,  0.0000)
  66 O      7.435914    2.567369   19.348287    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051605    4.508835   19.583160    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326148    0.417128   19.531177    ( 0.0000,  0.0000,  0.0000)
  69 O      5.317583    2.316040   20.579169    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479584    7.029499   19.564272    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051575    8.940677   19.581132    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334764    4.850022   19.526377    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108495    6.764012   20.452282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:20  -5.09   +inf  -269.800708    3             
iter:   2  15:46:25  -5.60  -3.76  -269.800558    2             
iter:   3  15:47:30  -6.36  -3.87  -269.800049    2             
iter:   4  15:48:35  -5.65  -4.31  -269.800103    3             
iter:   5  15:49:41  -6.90  -4.39  -269.800069    2             
iter:   6  15:50:46  -6.88  -4.45  -269.800040    2             
iter:   7  15:51:51  -6.59  -4.71  -269.799997    2             
iter:   8  15:52:57  -7.69  -4.95  -269.799990    2             

Converged after 8 iterations.

Dipole moment: (45.786321, -9.232312, 0.819408) |e|*Ang

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

Kinetic:       -620.128183
Potential:     +464.382205
External:        +0.000000
XC:            -124.740182
Entropy (-ST):   -0.521926
Local:          +10.947133
--------------------------
Free energy:   -270.060953
Extrapolated:  -269.799990

Fermi level: -1.64851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93074    0.23597
  0   296     -1.91195    0.23326
  0   297     -1.75365    0.18526
  0   298     -1.37086    0.01465

  1   295     -1.97156    0.24049
  1   296     -1.94761    0.23804
  1   297     -1.87290    0.22603
  1   298     -1.74152    0.17927


No gap

Forces in eV/Ang:
  0 Cu    0.00107   -0.00104    0.03570
  1 Cu    0.00104    0.00090    0.04161
  2 Cu    0.00189    0.00082    0.04329
  3 Cu    0.00136    0.00127    0.04470
  4 Cu    0.00991   -0.01275   -0.02841
  5 Cu    0.01215   -0.00825   -0.02557
  6 Cu   -0.01274   -0.01975   -0.02596
  7 Cu   -0.00633   -0.01669   -0.01518
  8 Cu    0.01094   -0.00666   -0.01188
  9 Cu    0.00338    0.00208    0.00372
 10 Cu   -0.00325   -0.00242    0.00043
 11 Cu   -0.00343    0.00208   -0.00100
 12 Cu   -0.00458    0.00946   -0.01227
 13 Cu    0.00033    0.00294   -0.00332
 14 Cu    0.00071   -0.00067    0.01579
 15 Cu   -0.00738    0.00072    0.01063
 16 Cu   -0.00108   -0.00060    0.04840
 17 Cu   -0.00027    0.00159    0.03721
 18 Cu    0.00124    0.00167    0.03662
 19 Cu   -0.00163    0.00068    0.04577
 20 Cu   -0.00933   -0.02563   -0.01975
 21 Cu   -0.00123   -0.01468   -0.00649
 22 Cu   -0.01213   -0.00030   -0.03842
 23 Cu   -0.00035   -0.00133    0.00541
 24 Cu   -0.00114   -0.00077    0.00436
 25 Cu   -0.00078    0.00710   -0.00307
 26 Cu    0.00076   -0.00330    0.00364
 27 Cu    0.00006    0.00049    0.01294
 28 Cu    0.00070    0.00577    0.01362
 29 Cu   -0.00051    0.00450    0.00886
 30 Cu   -0.00108    0.00047    0.04791
 31 Cu   -0.00099    0.00073    0.03499
 32 Cu   -0.00849   -0.00659   -0.03838
 33 Cu   -0.00213   -0.00851   -0.05528
 34 Cu   -0.00647   -0.00289   -0.00525
 35 Cu   -0.00083    0.00625    0.00189
 36 Cu   -0.00457    0.00121    0.01050
 37 Cu    0.01574   -0.01614   -0.09295
 38 Cu    0.00178    0.00118    0.04284
 39 Cu    0.00323    0.00042    0.04742
 40 Cu   -0.00578   -0.00810   -0.04917
 41 Cu    0.00843   -0.01272   -0.03412
 42 Cu    0.01016   -0.00981   -0.03018
 43 Cu    0.00112    0.00303    0.00124
 44 Cu    0.00113   -0.00105    0.00700
 45 Cu    0.00083    0.00201    0.01581
 46 Cu   -0.00141   -0.00064    0.01072
 47 Cu    0.00044    0.00239    0.01604
 48 H     0.00674   -0.05123   -0.05378
 49 H     0.00017   -0.01528    0.50332
 50 H    -0.22644   -0.06219    0.06752
 51 H     0.01679   -0.04521    0.00138
 52 H     0.01288   -0.04459   -0.00070
 53 H     0.02720    0.02401   -0.00642
 54 H     0.01276    0.01085   -0.01129
 55 H     0.08418   -0.01285   -0.02417
 56 H     0.07076    0.02486   -0.02744
 57 H    -0.00647    0.00906   -0.00404
 58 H    -0.00397    0.00579   -0.01204
 59 H     0.01463   -0.00104   -0.02533
 60 H     0.01469    0.02436    0.00538
 61 H     0.01008    0.01827   -0.00115
 62 H    -0.01041    0.01442   -0.00798
 63 H     0.01493   -0.00327   -0.01367
 64 H     0.00911   -0.00257   -0.00879
 65 H     0.00477   -0.01343   -0.00689
 66 O    -0.05972   -0.05896   -0.05459
 67 O     0.01859   -0.05380    0.00799
 68 O    -0.02856    0.02309   -0.00090
 69 O     0.14091   -0.00492   -0.09798
 70 O    -0.01336    0.00681   -0.00128
 71 O     0.02230    0.03706    0.01159
 72 O     0.01273    0.00426    0.00184
 73 O     0.00593   -0.00511   -0.00859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161195    1.465869   14.190933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446589    3.685004   14.190693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735134    1.466798   14.200985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020239    3.685187   14.202953    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299286    4.405179   16.333248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017675    2.186963   16.329377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727840    4.416295   16.289669    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443491    2.184564   16.307270    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733147    5.918624   14.198594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018803    8.137548   14.200477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299828    5.907316   14.204113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582473    8.143315   14.191478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586651    6.640035   16.290652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296412    8.859458   16.323408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017414    6.638307   16.320874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299045    1.458098   14.199596    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583283    3.690557   14.189180    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158194    4.414639   16.280635    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582017    2.190198   16.290132    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162625    5.916530   14.189635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446537    8.138278   14.190003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726651    8.865834   16.291410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440955    6.637654   16.309835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156177    8.866183   16.281691    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319373    1.733199   19.504383    ( 0.0000,  0.0000,  0.0000)
  49 H      7.285216    2.598456   18.279242    ( 0.0000,  0.0000,  0.0000)
  50 H      6.403198    2.423438   19.919168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039348    4.583505   19.658915    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200243    4.473440   18.575395    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774965    4.018803   19.614721    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394967    4.931775   18.508201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.820992    1.495642   20.244934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.745207    3.101658   20.271962    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351761    6.193350   19.666880    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353317    7.082058   18.551004    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110394    6.828199   20.089992    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041562    9.028911   19.667104    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196226    8.959667   18.571037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784217    8.479264   19.689645    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398249    9.319284   18.510144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671196    5.897136   20.063116    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604969    7.613235   20.074764    ( 0.0000,  0.0000,  0.0000)
  66 O      7.435730    2.567393   19.348753    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052257    4.507483   19.583440    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326257    0.417178   19.531199    ( 0.0000,  0.0000,  0.0000)
  69 O      5.319116    2.315582   20.582788    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479335    7.029556   19.564194    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051993    8.940706   19.581607    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335026    4.850192   19.526410    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108176    6.763543   20.452037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:48  -5.01   +inf  -269.801103    2             
iter:   2  15:55:54  -5.53  -3.72  -269.800528    2             
iter:   3  15:56:59  -6.27  -3.84  -269.800072    2             
iter:   4  15:58:04  -5.16  -4.24  -269.800221    2             
iter:   5  15:59:10  -6.39  -4.36  -269.799947    2             
iter:   6  16:00:15  -6.15  -4.52  -269.799900    2             
iter:   7  16:01:21  -7.13  -4.79  -269.799900    2             
iter:   8  16:02:26  -7.43  -4.94  -269.799916    2             

Converged after 8 iterations.

Dipole moment: (45.770279, -9.247316, 0.818463) |e|*Ang

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

Kinetic:       -620.354369
Potential:     +464.582324
External:        +0.000000
XC:            -124.713592
Entropy (-ST):   -0.521886
Local:          +10.946663
--------------------------
Free energy:   -270.060859
Extrapolated:  -269.799916

Fermi level: -1.64907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93138    0.23598
  0   296     -1.91245    0.23325
  0   297     -1.75413    0.18522
  0   298     -1.37155    0.01467

  1   295     -1.97220    0.24050
  1   296     -1.94814    0.23804
  1   297     -1.87357    0.22605
  1   298     -1.74220    0.17934


No gap

Forces in eV/Ang:
  0 Cu    0.00129   -0.00164    0.03527
  1 Cu    0.00121    0.00094    0.04224
  2 Cu    0.00179    0.00004    0.04330
  3 Cu    0.00141    0.00129    0.04613
  4 Cu    0.00915   -0.01262   -0.02732
  5 Cu    0.01201   -0.00786   -0.02416
  6 Cu   -0.01277   -0.01953   -0.02564
  7 Cu   -0.00664   -0.01712   -0.01416
  8 Cu    0.01089   -0.00653   -0.01139
  9 Cu    0.00359    0.00215    0.00405
 10 Cu   -0.00348   -0.00201    0.00100
 11 Cu   -0.00407    0.00216    0.00058
 12 Cu   -0.00477    0.00882   -0.00860
 13 Cu    0.00104    0.00328    0.00209
 14 Cu    0.00154   -0.00134    0.01901
 15 Cu   -0.00705    0.00109    0.01409
 16 Cu   -0.00082   -0.00002    0.04783
 17 Cu   -0.00049    0.00175    0.03560
 18 Cu    0.00139    0.00205    0.03668
 19 Cu   -0.00121    0.00100    0.04464
 20 Cu   -0.00933   -0.02544   -0.01803
 21 Cu   -0.00146   -0.01465   -0.00504
 22 Cu   -0.01218   -0.00028   -0.03719
 23 Cu   -0.00017   -0.00096    0.00677
 24 Cu   -0.00068   -0.00179    0.00572
 25 Cu   -0.00123    0.00811   -0.00151
 26 Cu    0.00041   -0.00394    0.00499
 27 Cu    0.00015    0.00086    0.01583
 28 Cu    0.00071    0.00615    0.01657
 29 Cu   -0.00044    0.00473    0.01049
 30 Cu   -0.00121   -0.00056    0.04769
 31 Cu   -0.00124    0.00081    0.03551
 32 Cu   -0.00788   -0.00689   -0.03717
 33 Cu   -0.00123   -0.00874   -0.05388
 34 Cu   -0.00623   -0.00297   -0.00300
 35 Cu   -0.00033    0.00597    0.00402
 36 Cu   -0.00495    0.00109    0.01380
 37 Cu    0.01453   -0.01619   -0.08877
 38 Cu    0.00137    0.00171    0.04253
 39 Cu    0.00303    0.00079    0.04600
 40 Cu   -0.00605   -0.00771   -0.04728
 41 Cu    0.00889   -0.01258   -0.03193
 42 Cu    0.01058   -0.01063   -0.02800
 43 Cu    0.00126    0.00351    0.00273
 44 Cu    0.00083   -0.00144    0.00794
 45 Cu    0.00135    0.00219    0.01983
 46 Cu   -0.00164   -0.00048    0.01240
 47 Cu   -0.00009    0.00241    0.01966
 48 H     0.00886   -0.05321   -0.05580
 49 H     0.00163   -0.01670    0.50719
 50 H    -0.22767   -0.06238    0.06236
 51 H     0.01750   -0.04340    0.00051
 52 H     0.01380   -0.04462   -0.00403
 53 H     0.02745    0.02616   -0.00718
 54 H     0.01323    0.01083   -0.01405
 55 H     0.08361   -0.01682   -0.02811
 56 H     0.07264    0.02433   -0.02975
 57 H    -0.00678    0.00970   -0.00440
 58 H    -0.00405    0.00560   -0.01291
 59 H     0.01431   -0.00088   -0.02444
 60 H     0.01337    0.02414    0.00564
 61 H     0.00985    0.01854    0.00183
 62 H    -0.00889    0.01631   -0.00845
 63 H     0.01442   -0.00259   -0.01619
 64 H     0.00825   -0.00302   -0.00959
 65 H     0.00461   -0.01355   -0.00710
 66 O    -0.05924   -0.05637   -0.06282
 67 O     0.01522   -0.05255    0.01183
 68 O    -0.03014    0.02120    0.00052
 69 O     0.13833    0.00105   -0.10305
 70 O    -0.01211    0.00606   -0.00178
 71 O     0.02293    0.03704    0.00649
 72 O     0.01192    0.00147    0.00410
 73 O     0.00740   -0.00402   -0.00807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161194    1.465842   14.191097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446637    3.684967   14.190778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735192    1.466686   14.201009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020278    3.685211   14.202928    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299410    4.405136   16.333306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017761    2.186889   16.329296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727885    4.416303   16.289691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443591    2.184458   16.307280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733206    5.918593   14.198729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018871    8.137475   14.200598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299889    5.907291   14.204191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582561    8.143232   14.191500    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586755    6.640009   16.290623    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296570    8.859384   16.323365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017535    6.638263   16.320942    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299198    1.458093   14.199622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583357    3.690527   14.189243    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158265    4.414611   16.280644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582070    2.190229   16.290775    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162715    5.916490   14.189749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446636    8.138137   14.190114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726715    8.865668   16.291539    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441009    6.637575   16.310015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156282    8.866060   16.281645    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319600    1.733382   19.504458    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283236    2.598612   18.279359    ( 0.0000,  0.0000,  0.0000)
  50 H      6.405470    2.423519   19.921127    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040048    4.581685   19.659054    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201115    4.470332   18.576011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775339    4.019024   19.614605    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395349    4.932194   18.508358    ( 0.0000,  0.0000,  0.0000)
  55 H      4.822326    1.495327   20.249546    ( 0.0000,  0.0000,  0.0000)
  56 H      4.746224    3.100955   20.276476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351578    6.193401   19.666864    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353218    7.082169   18.550943    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109959    6.827847   20.089681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041972    9.028942   19.667333    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197132    8.960590   18.571791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784366    8.479403   19.689731    ( 0.0000,  0.0000,  0.0000)
  63 H      1.398736    9.319084   18.510291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671155    5.896397   20.062862    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604536    7.612709   20.074483    ( 0.0000,  0.0000,  0.0000)
  66 O      7.435888    2.567670   19.348858    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052870    4.506176   19.583830    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326319    0.417087   19.531326    ( 0.0000,  0.0000,  0.0000)
  69 O      5.321080    2.314926   20.585782    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479085    7.029639   19.564090    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052607    8.940590   19.582027    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335220    4.850242   19.526543    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107834    6.763035   20.451765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:18  -5.03   +inf  -269.800182    3             
iter:   2  16:05:23  -5.75  -3.83  -269.800060    2             
iter:   3  16:06:28  -6.48  -3.93  -269.799707    2             
iter:   4  16:07:34  -5.51  -4.27  -269.799803    3             
iter:   5  16:08:39  -6.83  -4.33  -269.799737    2             
iter:   6  16:09:45  -6.58  -4.43  -269.799674    2             
iter:   7  16:10:50  -6.50  -4.71  -269.799635    2             
iter:   8  16:11:55  -7.67  -4.92  -269.799631    2             

Converged after 8 iterations.

Dipole moment: (45.759004, -9.249275, 0.820364) |e|*Ang

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

Kinetic:       -620.152077
Potential:     +464.401082
External:        +0.000000
XC:            -124.733596
Entropy (-ST):   -0.521954
Local:          +10.945938
--------------------------
Free energy:   -270.060608
Extrapolated:  -269.799631

Fermi level: -1.64787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93006    0.23596
  0   296     -1.91120    0.23324
  0   297     -1.75292    0.18522
  0   298     -1.37020    0.01465

  1   295     -1.97092    0.24049
  1   296     -1.94692    0.23804
  1   297     -1.87233    0.22605
  1   298     -1.74093    0.17930


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00115    0.03511
  1 Cu    0.00092    0.00085    0.04076
  2 Cu    0.00182    0.00064    0.04257
  3 Cu    0.00140    0.00127    0.04383
  4 Cu    0.00972   -0.01280   -0.02804
  5 Cu    0.01199   -0.00858   -0.02472
  6 Cu   -0.01264   -0.01968   -0.02582
  7 Cu   -0.00623   -0.01709   -0.01483
  8 Cu    0.01091   -0.00654   -0.01199
  9 Cu    0.00357    0.00171    0.00315
 10 Cu   -0.00299   -0.00206    0.00067
 11 Cu   -0.00340    0.00145   -0.00039
 12 Cu   -0.00533    0.00912   -0.01182
 13 Cu    0.00054    0.00344   -0.00196
 14 Cu    0.00116   -0.00164    0.01631
 15 Cu   -0.00702    0.00100    0.01122
 16 Cu   -0.00118   -0.00034    0.04764
 17 Cu   -0.00031    0.00159    0.03664
 18 Cu    0.00130    0.00188    0.03594
 19 Cu   -0.00160    0.00065    0.04515
 20 Cu   -0.00940   -0.02574   -0.01945
 21 Cu   -0.00131   -0.01419   -0.00635
 22 Cu   -0.01194    0.00007   -0.03805
 23 Cu   -0.00025   -0.00137    0.00464
 24 Cu   -0.00094   -0.00014    0.00364
 25 Cu   -0.00083    0.00677   -0.00331
 26 Cu    0.00053   -0.00285    0.00314
 27 Cu   -0.00026    0.00026    0.01424
 28 Cu    0.00038    0.00616    0.01393
 29 Cu   -0.00026    0.00440    0.00883
 30 Cu   -0.00103    0.00030    0.04720
 31 Cu   -0.00093    0.00061    0.03423
 32 Cu   -0.00815   -0.00686   -0.03817
 33 Cu   -0.00184   -0.00864   -0.05478
 34 Cu   -0.00688   -0.00285   -0.00409
 35 Cu   -0.00105    0.00575    0.00269
 36 Cu   -0.00419    0.00132    0.01110
 37 Cu    0.01509   -0.01686   -0.09504
 38 Cu    0.00182    0.00140    0.04219
 39 Cu    0.00322    0.00039    0.04691
 40 Cu   -0.00552   -0.00834   -0.04871
 41 Cu    0.00862   -0.01294   -0.03354
 42 Cu    0.01035   -0.00962   -0.02954
 43 Cu    0.00085    0.00291    0.00028
 44 Cu    0.00077   -0.00011    0.00603
 45 Cu    0.00105    0.00289    0.01591
 46 Cu   -0.00138   -0.00059    0.01096
 47 Cu    0.00024    0.00301    0.01740
 48 H     0.00934   -0.05149   -0.06057
 49 H     0.00482   -0.01847    0.50722
 50 H    -0.22966   -0.06222    0.05446
 51 H     0.01436   -0.04022   -0.00012
 52 H     0.01433   -0.04378   -0.00719
 53 H     0.02207    0.01973   -0.00739
 54 H     0.01347    0.01043   -0.01339
 55 H     0.08053   -0.02617   -0.03721
 56 H     0.07824    0.01956   -0.03309
 57 H    -0.00824    0.01215   -0.00507
 58 H    -0.00422    0.00552   -0.01494
 59 H     0.01515   -0.00036   -0.02417
 60 H     0.02123    0.02286    0.00461
 61 H     0.01103    0.01858   -0.00536
 62 H    -0.01329    0.00925   -0.00740
 63 H     0.01368   -0.00232   -0.01651
 64 H     0.00835   -0.00109   -0.00950
 65 H     0.00479   -0.01285   -0.00784
 66 O    -0.05715   -0.06084   -0.05424
 67 O     0.01545   -0.05243    0.01911
 68 O    -0.02418    0.03028    0.00101
 69 O     0.13486    0.01883   -0.09972
 70 O    -0.00903    0.00201    0.00284
 71 O     0.00887    0.03832    0.01854
 72 O     0.01831    0.01004    0.00463
 73 O     0.00595   -0.00703   -0.00723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161165    1.465827   14.191297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446703    3.684918   14.190802    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735288    1.466561   14.201018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020345    3.685216   14.202893    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299560    4.405103   16.333320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017850    2.186799   16.329159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727927    4.416308   16.289610    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443718    2.184346   16.307185    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733271    5.918561   14.198823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018958    8.137422   14.200670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299969    5.907214   14.204250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582651    8.143142   14.191451    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586879    6.639978   16.290565    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296754    8.859256   16.323205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017688    6.638201   16.320930    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299373    1.458106   14.199696    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583423    3.690468   14.189357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158385    4.414618   16.280540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582142    2.190234   16.291485    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162800    5.916445   14.189807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446739    8.138022   14.190171    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726780    8.865460   16.291572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441066    6.637493   16.310150    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156403    8.865907   16.281522    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320123    1.733686   19.504331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281092    2.598822   18.279251    ( 0.0000,  0.0000,  0.0000)
  50 H      6.408183    2.423651   19.922584    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040674    4.579619   19.659139    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202091    4.466647   18.576640    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775565    4.019220   19.614365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395828    4.932702   18.508507    ( 0.0000,  0.0000,  0.0000)
  55 H      4.823774    1.494546   20.254136    ( 0.0000,  0.0000,  0.0000)
  56 H      4.747411    3.100106   20.281106    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351328    6.193439   19.666802    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353091    7.082257   18.550821    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109454    6.827446   20.089379    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042506    9.028833   19.667596    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198180    8.961625   18.572601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784593    8.479396   19.689859    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399217    9.318904   18.510415    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671078    5.895546   20.062554    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604012    7.612052   20.074087    ( 0.0000,  0.0000,  0.0000)
  66 O      7.436513    2.568119   19.348806    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053427    4.504828   19.584523    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326514    0.417081   19.531575    ( 0.0000,  0.0000,  0.0000)
  69 O      5.323411    2.314565   20.588064    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478907    7.029632   19.564083    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053030    8.940338   19.582707    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335520    4.850410   19.526790    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107427    6.762392   20.451480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:46  -4.90   +inf  -269.800469    2             
iter:   2  16:14:52  -5.54  -3.72  -269.799801    2             
iter:   3  16:15:57  -6.27  -3.84  -269.799364    2             
iter:   4  16:17:02  -5.45  -4.20  -269.799244    2             
iter:   5  16:18:08  -6.43  -4.33  -269.799284    2             
iter:   6  16:19:13  -6.41  -4.48  -269.799190    2             
iter:   7  16:20:19  -6.21  -4.66  -269.799176    2             
iter:   8  16:21:24  -7.44  -4.81  -269.799184    2             

Converged after 8 iterations.

Dipole moment: (45.754718, -9.235430, 0.819663) |e|*Ang

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

Kinetic:       -620.289338
Potential:     +464.521412
External:        +0.000000
XC:            -124.714688
Entropy (-ST):   -0.521927
Local:          +10.944395
--------------------------
Free energy:   -270.060147
Extrapolated:  -269.799184

Fermi level: -1.64832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93054    0.23597
  0   296     -1.91158    0.23323
  0   297     -1.75328    0.18517
  0   298     -1.37079    0.01467

  1   295     -1.97145    0.24050
  1   296     -1.94730    0.23803
  1   297     -1.87287    0.22607
  1   298     -1.74153    0.17938


No gap

Forces in eV/Ang:
  0 Cu    0.00134   -0.00098    0.03448
  1 Cu    0.00124    0.00094    0.04181
  2 Cu    0.00183    0.00061    0.04265
  3 Cu    0.00145    0.00130    0.04614
  4 Cu    0.00877   -0.01335   -0.02726
  5 Cu    0.01169   -0.00686   -0.02315
  6 Cu   -0.01234   -0.02001   -0.02544
  7 Cu   -0.00656   -0.01648   -0.01384
  8 Cu    0.01106   -0.00586   -0.01305
  9 Cu    0.00341    0.00079    0.00260
 10 Cu   -0.00361   -0.00099    0.00019
 11 Cu   -0.00415    0.00068    0.00036
 12 Cu   -0.00622    0.00654   -0.00858
 13 Cu    0.00173    0.00375    0.00434
 14 Cu    0.00286   -0.00333    0.02116
 15 Cu   -0.00644    0.00110    0.01410
 16 Cu   -0.00070   -0.00066    0.04694
 17 Cu   -0.00045    0.00168    0.03424
 18 Cu    0.00142    0.00135    0.03592
 19 Cu   -0.00116    0.00107    0.04342
 20 Cu   -0.00942   -0.02503   -0.01760
 21 Cu   -0.00148   -0.01525   -0.00481
 22 Cu   -0.01203   -0.00132   -0.03663
 23 Cu   -0.00010   -0.00115    0.00528
 24 Cu   -0.00059   -0.00072    0.00421
 25 Cu   -0.00141    0.00774   -0.00272
 26 Cu    0.00027   -0.00251    0.00382
 27 Cu   -0.00019    0.00065    0.01530
 28 Cu   -0.00014    0.00854    0.01680
 29 Cu   -0.00081    0.00453    0.00967
 30 Cu   -0.00131   -0.00003    0.04687
 31 Cu   -0.00134    0.00093    0.03521
 32 Cu   -0.00729   -0.00586   -0.03669
 33 Cu   -0.00101   -0.00960   -0.05307
 34 Cu   -0.00651   -0.00251   -0.00305
 35 Cu   -0.00019    0.00445    0.00335
 36 Cu   -0.00480   -0.00027    0.01425
 37 Cu    0.01320   -0.01715   -0.09355
 38 Cu    0.00122    0.00113    0.04179
 39 Cu    0.00295    0.00085    0.04478
 40 Cu   -0.00581   -0.00720   -0.04681
 41 Cu    0.00916   -0.01204   -0.03116
 42 Cu    0.01076   -0.01170   -0.02725
 43 Cu    0.00114    0.00298    0.00098
 44 Cu    0.00037    0.00015    0.00617
 45 Cu    0.00199    0.00477    0.01950
 46 Cu   -0.00109   -0.00055    0.01130
 47 Cu   -0.00025    0.00478    0.02077
 48 H     0.01150   -0.05157   -0.06534
 49 H     0.00994   -0.02056    0.50942
 50 H    -0.23210   -0.06083    0.04729
 51 H     0.01078   -0.03699    0.00029
 52 H     0.01355   -0.04346    0.00218
 53 H     0.02178    0.01999   -0.00790
 54 H     0.01393    0.00998   -0.00741
 55 H     0.08646   -0.01983   -0.04056
 56 H     0.07689    0.02438   -0.04091
 57 H    -0.00657    0.01060   -0.00448
 58 H    -0.00354    0.00544   -0.01048
 59 H     0.01557   -0.00033   -0.02343
 60 H     0.01783    0.02294    0.00505
 61 H     0.01121    0.01922   -0.00386
 62 H    -0.01424    0.00855   -0.00693
 63 H     0.01292   -0.00187   -0.01138
 64 H     0.00765   -0.00093   -0.00965
 65 H     0.00552   -0.01333   -0.00731
 66 O    -0.06032   -0.06435   -0.05714
 67 O     0.01801   -0.05403    0.00518
 68 O    -0.02463    0.03121   -0.00750
 69 O     0.12924    0.00303   -0.09242
 70 O    -0.01077    0.00507   -0.00366
 71 O     0.01279    0.04137    0.01382
 72 O     0.01965    0.00970   -0.00361
 73 O     0.00540   -0.00640   -0.00836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161110    1.465849   14.191498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446784    3.684823   14.190732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735408    1.466459   14.200990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020422    3.685170   14.202872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299710    4.404987   16.333390    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017981    2.186703   16.329164    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728027    4.416251   16.289564    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443900    2.184233   16.307053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733350    5.918533   14.198887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019077    8.137378   14.200697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300051    5.907106   14.204306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582737    8.143057   14.191338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587026    6.639953   16.290507    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296951    8.859144   16.322998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017862    6.638116   16.320849    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299582    1.458153   14.199857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583508    3.690331   14.189552    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158545    4.414610   16.280400    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582170    2.190196   16.292301    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162887    5.916395   14.189819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446831    8.137950   14.190163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726880    8.865272   16.291607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441138    6.637408   16.310238    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156526    8.865780   16.281421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321117    1.734175   19.503790    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279031    2.599078   18.278807    ( 0.0000,  0.0000,  0.0000)
  50 H      6.411314    2.423888   19.923110    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041066    4.577332   19.659169    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203122    4.462283   18.577582    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775603    4.019396   19.613947    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396441    4.933326   18.508839    ( 0.0000,  0.0000,  0.0000)
  55 H      4.825606    1.493412   20.258347    ( 0.0000,  0.0000,  0.0000)
  56 H      4.748801    3.099217   20.285382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351047    6.193393   19.666704    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352947    7.082313   18.550780    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108891    6.826977   20.089105    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043058    9.028535   19.667906    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199383    8.962769   18.573498    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784888    8.479182   19.690057    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399676    9.318744   18.510682    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670940    5.894557   20.062186    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603399    7.611215   20.073566    ( 0.0000,  0.0000,  0.0000)
  66 O      7.437640    2.568679   19.348471    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053969    4.503288   19.585081    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326870    0.417193   19.531682    ( 0.0000,  0.0000,  0.0000)
  69 O      5.325981    2.313981   20.589622    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478749    7.029617   19.563977    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053347    8.940011   19.583525    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335991    4.850722   19.526890    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106918    6.761600   20.451138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:16  -4.84   +inf  -269.799211    3             
iter:   2  16:24:21  -5.95  -3.94  -269.798861    3             
iter:   3  16:25:27  -6.47  -3.99  -269.798618    2             
iter:   4  16:26:32  -5.39  -4.21  -269.798578    3             
iter:   5  16:27:37  -6.54  -4.29  -269.798608    2             
iter:   6  16:28:43  -6.28  -4.47  -269.798497    2             
iter:   7  16:29:48  -6.23  -4.67  -269.798474    2             
iter:   8  16:30:54  -7.26  -4.81  -269.798465    2             
iter:   9  16:31:59  -7.11  -4.73  -269.798466    2             
iter:  10  16:33:04  -7.39  -4.90  -269.798458    2             
iter:  11  16:34:10  -8.15  -5.13  -269.798457    2             

Converged after 11 iterations.

Dipole moment: (45.760272, -9.214289, 0.819996) |e|*Ang

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

Kinetic:       -620.324456
Potential:     +464.558214
External:        +0.000000
XC:            -124.710869
Entropy (-ST):   -0.521949
Local:          +10.939628
--------------------------
Free energy:   -270.059432
Extrapolated:  -269.798457

Fermi level: -1.64792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93010    0.23596
  0   296     -1.91110    0.23322
  0   297     -1.75281    0.18514
  0   298     -1.37034    0.01466

  1   295     -1.97105    0.24050
  1   296     -1.94689    0.23803
  1   297     -1.87254    0.22608
  1   298     -1.74115    0.17939


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00099    0.03543
  1 Cu    0.00106    0.00088    0.04210
  2 Cu    0.00183    0.00065    0.04330
  3 Cu    0.00146    0.00127    0.04561
  4 Cu    0.00947   -0.01322   -0.02774
  5 Cu    0.01170   -0.00757   -0.02355
  6 Cu   -0.01235   -0.01993   -0.02537
  7 Cu   -0.00599   -0.01663   -0.01413
  8 Cu    0.01160   -0.00655   -0.01211
  9 Cu    0.00381    0.00143    0.00374
 10 Cu   -0.00313   -0.00124    0.00124
 11 Cu   -0.00406    0.00086    0.00074
 12 Cu   -0.00570    0.00767   -0.00915
 13 Cu    0.00124    0.00425    0.00162
 14 Cu    0.00209   -0.00384    0.01846
 15 Cu   -0.00708    0.00165    0.01358
 16 Cu   -0.00096   -0.00060    0.04802
 17 Cu   -0.00028    0.00169    0.03608
 18 Cu    0.00134    0.00149    0.03664
 19 Cu   -0.00144    0.00090    0.04494
 20 Cu   -0.00937   -0.02547   -0.01852
 21 Cu   -0.00140   -0.01489   -0.00548
 22 Cu   -0.01193   -0.00094   -0.03697
 23 Cu   -0.00025   -0.00154    0.00552
 24 Cu   -0.00083   -0.00020    0.00419
 25 Cu   -0.00102    0.00729   -0.00251
 26 Cu    0.00045   -0.00260    0.00446
 27 Cu   -0.00031   -0.00009    0.01646
 28 Cu   -0.00011    0.00726    0.01690
 29 Cu   -0.00005    0.00481    0.00910
 30 Cu   -0.00115    0.00023    0.04776
 31 Cu   -0.00116    0.00073    0.03544
 32 Cu   -0.00767   -0.00619   -0.03735
 33 Cu   -0.00154   -0.00931   -0.05374
 34 Cu   -0.00754   -0.00315   -0.00345
 35 Cu   -0.00064    0.00538    0.00321
 36 Cu   -0.00446    0.00010    0.01417
 37 Cu    0.01422   -0.01696   -0.09712
 38 Cu    0.00156    0.00123    0.04264
 39 Cu    0.00305    0.00066    0.04648
 40 Cu   -0.00552   -0.00790   -0.04792
 41 Cu    0.00905   -0.01251   -0.03222
 42 Cu    0.01079   -0.01077   -0.02824
 43 Cu    0.00101    0.00280    0.00120
 44 Cu    0.00046    0.00028    0.00685
 45 Cu    0.00180    0.00437    0.01815
 46 Cu   -0.00152   -0.00021    0.01037
 47 Cu    0.00004    0.00413    0.02071
 48 H     0.01363   -0.05435   -0.06829
 49 H     0.01968   -0.02200    0.51185
 50 H    -0.23323   -0.06019    0.04222
 51 H     0.01348   -0.03157   -0.00029
 52 H     0.01296   -0.03743   -0.00225
 53 H     0.02778    0.02912   -0.00902
 54 H     0.01426    0.01040   -0.01310
 55 H     0.08641   -0.01323   -0.05068
 56 H     0.07251    0.02785   -0.05408
 57 H    -0.00498    0.01051   -0.00451
 58 H    -0.00334    0.00539   -0.01226
 59 H     0.01535   -0.00006   -0.02217
 60 H     0.00977    0.02404    0.00479
 61 H     0.00822    0.01722   -0.00030
 62 H    -0.00954    0.01820   -0.00889
 63 H     0.01301   -0.00175   -0.01612
 64 H     0.00789    0.00036   -0.00956
 65 H     0.00663   -0.01217   -0.00592
 66 O    -0.06685   -0.06212   -0.05361
 67 O     0.01153   -0.05724    0.01385
 68 O    -0.03218    0.01981   -0.00042
 69 O     0.12574   -0.00395   -0.07260
 70 O    -0.01099    0.00608   -0.00119
 71 O     0.02250    0.04003    0.01070
 72 O     0.01150   -0.00289    0.00365
 73 O     0.00658   -0.00552   -0.00834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161051    1.465884   14.191729    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446900    3.684701   14.190597    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735574    1.466372   14.200958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020514    3.685074   14.202878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299881    4.404820   16.333499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018140    2.186615   16.329218    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728164    4.416105   16.289452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444126    2.184137   16.306860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733437    5.918497   14.198923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019224    8.137362   14.200668    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300150    5.906946   14.204366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582824    8.142977   14.191176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587197    6.639907   16.290492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297159    8.859002   16.322746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018085    6.638017   16.320679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299784    1.458211   14.200093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583595    3.690147   14.189826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158762    4.414595   16.280220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582189    2.190114   16.293062    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162973    5.916333   14.189787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446916    8.137933   14.190109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727016    8.865096   16.291594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441215    6.637332   16.310241    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156662    8.865659   16.281346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322754    1.734802   19.502671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277558    2.599398   18.277969    ( 0.0000,  0.0000,  0.0000)
  50 H      6.414802    2.424246   19.922369    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041279    4.574938   19.659107    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204136    4.457375   18.578662    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775670    4.019904   19.613276    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397223    4.934130   18.509154    ( 0.0000,  0.0000,  0.0000)
  55 H      4.827950    1.492136   20.261513    ( 0.0000,  0.0000,  0.0000)
  56 H      4.750315    3.098390   20.288528    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350780    6.193248   19.666568    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352786    7.082334   18.550763    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108270    6.826423   20.088892    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043321    9.028052   19.668251    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200612    8.963895   18.574596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785435    8.479101   19.690265    ( 0.0000,  0.0000,  0.0000)
  63 H      1.400131    9.318578   18.510925    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670754    5.893440   20.061766    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602721    7.610211   20.072947    ( 0.0000,  0.0000,  0.0000)
  66 O      7.439078    2.569453   19.347957    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054222    4.501350   19.585795    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327124    0.416995   19.531887    ( 0.0000,  0.0000,  0.0000)
  69 O      5.328699    2.312798   20.591054    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478601    7.029619   19.563862    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053898    8.939546   19.584348    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336346    4.850738   19.527088    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106344    6.760664   20.450724    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:54  -4.95   +inf  -269.797739    3             
iter:   2  16:36:59  -6.12  -4.04  -269.797697    2             
iter:   3  16:38:05  -6.81  -4.11  -269.797615    2             
iter:   4  16:39:10  -6.40  -4.21  -269.797580    3             
iter:   5  16:40:15  -6.76  -4.29  -269.797596    2             
iter:   6  16:41:21  -7.08  -4.52  -269.797581    2             
iter:   7  16:42:26  -6.89  -4.78  -269.797537    2             
iter:   8  16:43:32  -7.74  -4.68  -269.797544    2             

Converged after 8 iterations.

Dipole moment: (45.774109, -9.184581, 0.819683) |e|*Ang

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

Kinetic:       -620.211792
Potential:     +464.455697
External:        +0.000000
XC:            -124.720532
Entropy (-ST):   -0.521993
Local:          +10.940080
--------------------------
Free energy:   -270.058540
Extrapolated:  -269.797544

Fermi level: -1.64851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93064    0.23595
  0   296     -1.91163    0.23321
  0   297     -1.75335    0.18512
  0   298     -1.37088    0.01465

  1   295     -1.97165    0.24050
  1   296     -1.94744    0.23802
  1   297     -1.87300    0.22605
  1   298     -1.74176    0.17940


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00082    0.03460
  1 Cu    0.00088    0.00087    0.04093
  2 Cu    0.00181    0.00074    0.04232
  3 Cu    0.00151    0.00134    0.04430
  4 Cu    0.00964   -0.01337   -0.02829
  5 Cu    0.01157   -0.00742   -0.02353
  6 Cu   -0.01219   -0.02008   -0.02513
  7 Cu   -0.00566   -0.01652   -0.01420
  8 Cu    0.01205   -0.00690   -0.01328
  9 Cu    0.00369    0.00162    0.00369
 10 Cu   -0.00320   -0.00116    0.00076
 11 Cu   -0.00406    0.00092    0.00000
 12 Cu   -0.00568    0.00768   -0.01143
 13 Cu    0.00139    0.00415    0.00007
 14 Cu    0.00188   -0.00340    0.01662
 15 Cu   -0.00755    0.00161    0.01143
 16 Cu   -0.00106   -0.00061    0.04704
 17 Cu   -0.00024    0.00165    0.03540
 18 Cu    0.00128    0.00142    0.03566
 19 Cu   -0.00150    0.00079    0.04415
 20 Cu   -0.00947   -0.02572   -0.01918
 21 Cu   -0.00149   -0.01477   -0.00589
 22 Cu   -0.01180   -0.00111   -0.03708
 23 Cu   -0.00036   -0.00173    0.00433
 24 Cu   -0.00113    0.00015    0.00324
 25 Cu   -0.00089    0.00721   -0.00341
 26 Cu    0.00057   -0.00213    0.00441
 27 Cu   -0.00044   -0.00043    0.01330
 28 Cu   -0.00011    0.00765    0.01531
 29 Cu   -0.00011    0.00463    0.00717
 30 Cu   -0.00109    0.00034    0.04683
 31 Cu   -0.00104    0.00065    0.03427
 32 Cu   -0.00763   -0.00598   -0.03749
 33 Cu   -0.00165   -0.00945   -0.05395
 34 Cu   -0.00817   -0.00367   -0.00512
 35 Cu   -0.00073    0.00584    0.00148
 36 Cu   -0.00459   -0.00017    0.01230
 37 Cu    0.01451   -0.01701   -0.10102
 38 Cu    0.00171    0.00120    0.04173
 39 Cu    0.00304    0.00052    0.04585
 40 Cu   -0.00525   -0.00809   -0.04872
 41 Cu    0.00913   -0.01263   -0.03277
 42 Cu    0.01094   -0.01057   -0.02888
 43 Cu    0.00090    0.00265    0.00034
 44 Cu    0.00038    0.00053    0.00616
 45 Cu    0.00183    0.00511    0.01583
 46 Cu   -0.00145   -0.00056    0.00816
 47 Cu   -0.00033    0.00464    0.01827
 48 H     0.01166   -0.05429   -0.06820
 49 H     0.02676   -0.02211    0.51428
 50 H    -0.23354   -0.06369    0.04533
 51 H     0.01299   -0.02983    0.00069
 52 H     0.01298   -0.03680   -0.00361
 53 H     0.02205    0.01975   -0.00787
 54 H     0.01501    0.01072   -0.01280
 55 H     0.08466   -0.01338   -0.05504
 56 H     0.08345    0.00818   -0.05051
 57 H    -0.00549    0.01295   -0.00430
 58 H    -0.00355    0.00576   -0.01464
 59 H     0.01508   -0.00068   -0.02189
 60 H     0.01906    0.02429    0.00433
 61 H     0.00814    0.01711   -0.00237
 62 H    -0.01560    0.01171   -0.00751
 63 H     0.01354   -0.00292   -0.01702
 64 H     0.00792    0.00010   -0.00955
 65 H     0.00688   -0.01105   -0.00516
 66 O    -0.06903   -0.06826   -0.06130
 67 O     0.01241   -0.05373    0.01540
 68 O    -0.02584    0.03083   -0.00167
 69 O     0.11254    0.02184   -0.07877
 70 O    -0.00903    0.00275    0.00380
 71 O     0.00858    0.04170    0.01184
 72 O     0.01952    0.01111    0.00261
 73 O     0.00622   -0.00641   -0.00783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161015    1.465914   14.191933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447048    3.684558   14.190389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735786    1.466305   14.200900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020621    3.684926   14.202880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300076    4.404595   16.333558    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018332    2.186531   16.329254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728335    4.415883   16.289187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444381    2.184058   16.306506    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733531    5.918445   14.198877    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019385    8.137387   14.200536    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300271    5.906729   14.204390    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582921    8.142924   14.190963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587386    6.639821   16.290385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297376    8.858839   16.322380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018356    6.637889   16.320338    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299948    1.458251   14.200325    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583683    3.689939   14.190099    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159039    4.414557   16.279915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582209    2.189984   16.293558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163053    5.916251   14.189672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446989    8.137988   14.189977    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727197    8.864968   16.291426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441305    6.637251   16.310054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156799    8.865566   16.281195    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325036    1.735623   19.500941    ( 0.0000,  0.0000,  0.0000)
  49 H      7.277161    2.599864   18.276596    ( 0.0000,  0.0000,  0.0000)
  50 H      6.418622    2.424553   19.920396    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041247    4.572401   19.658980    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205068    4.451868   18.579786    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775548    4.020391   19.612371    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398239    4.935186   18.509461    ( 0.0000,  0.0000,  0.0000)
  55 H      4.830855    1.490640   20.263129    ( 0.0000,  0.0000,  0.0000)
  56 H      4.752523    3.096713   20.290407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350501    6.193092   19.666405    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352586    7.082338   18.550681    ( 0.0000,  0.0000,  0.0000)
  59 H      6.107577    6.825727   20.088740    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043654    9.027376   19.668607    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201824    8.964914   18.575789    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785992    8.478903   19.690550    ( 0.0000,  0.0000,  0.0000)
  63 H      1.400631    9.318314   18.511092    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670528    5.892145   20.061304    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601971    7.609050   20.072238    ( 0.0000,  0.0000,  0.0000)
  66 O      7.440759    2.570213   19.346952    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054202    4.499102   19.586712    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327535    0.416910   19.532139    ( 0.0000,  0.0000,  0.0000)
  69 O      5.331044    2.312078   20.592082    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478534    7.029497   19.563954    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054121    8.938995   19.585174    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336908    4.851038   19.527341    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105692    6.759514   20.450233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:23  -4.92   +inf  -269.797622    3             
iter:   2  16:46:28  -5.48  -3.67  -269.797066    3             
iter:   3  16:47:33  -6.26  -3.79  -269.796610    2             
iter:   4  16:48:39  -6.39  -4.15  -269.796488    3             
iter:   5  16:49:44  -6.58  -4.27  -269.796476    2             
iter:   6  16:50:49  -6.92  -4.42  -269.796498    2             
iter:   7  16:51:55  -6.59  -4.63  -269.796521    2             
iter:   8  16:53:00  -8.09  -4.84  -269.796512    2             

Converged after 8 iterations.

Dipole moment: (45.797001, -9.141577, 0.815668) |e|*Ang

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

Kinetic:       -620.453960
Potential:     +464.676717
External:        +0.000000
XC:            -124.698096
Entropy (-ST):   -0.521936
Local:          +10.939795
--------------------------
Free energy:   -270.057480
Extrapolated:  -269.796512

Fermi level: -1.65104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93322    0.23596
  0   296     -1.91405    0.23319
  0   297     -1.75569    0.18503
  0   298     -1.37360    0.01468

  1   295     -1.97433    0.24051
  1   296     -1.94993    0.23802
  1   297     -1.87559    0.22607
  1   298     -1.74450    0.17951


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00143    0.03594
  1 Cu    0.00103    0.00066    0.04349
  2 Cu    0.00212    0.00013    0.04402
  3 Cu    0.00165    0.00103    0.04710
  4 Cu    0.00986   -0.01374   -0.02742
  5 Cu    0.01135   -0.00682   -0.02206
  6 Cu   -0.01154   -0.02011   -0.02320
  7 Cu   -0.00535   -0.01626   -0.01301
  8 Cu    0.01233   -0.00664   -0.01402
  9 Cu    0.00298    0.00147    0.00473
 10 Cu   -0.00379   -0.00113    0.00156
 11 Cu   -0.00357    0.00107    0.00045
 12 Cu   -0.00625    0.00581   -0.00729
 13 Cu    0.00115    0.00371    0.00655
 14 Cu    0.00280   -0.00412    0.02268
 15 Cu   -0.00724    0.00114    0.01707
 16 Cu   -0.00085   -0.00024    0.04889
 17 Cu   -0.00009    0.00176    0.03609
 18 Cu    0.00128    0.00190    0.03719
 19 Cu   -0.00169    0.00118    0.04507
 20 Cu   -0.00963   -0.02585   -0.01789
 21 Cu   -0.00100   -0.01519   -0.00440
 22 Cu   -0.01222   -0.00224   -0.03529
 23 Cu    0.00010   -0.00153    0.00522
 24 Cu   -0.00165   -0.00055    0.00422
 25 Cu   -0.00127    0.00746   -0.00348
 26 Cu    0.00052   -0.00201    0.00516
 27 Cu   -0.00094   -0.00063    0.01615
 28 Cu   -0.00154    0.00987    0.02054
 29 Cu   -0.00151    0.00492    0.01064
 30 Cu   -0.00147   -0.00017    0.04849
 31 Cu   -0.00135    0.00073    0.03697
 32 Cu   -0.00746   -0.00515   -0.03557
 33 Cu   -0.00227   -0.00989   -0.05187
 34 Cu   -0.00805   -0.00344   -0.00583
 35 Cu   -0.00064    0.00569    0.00047
 36 Cu   -0.00507   -0.00256    0.01708
 37 Cu    0.01415   -0.01657   -0.09702
 38 Cu    0.00150    0.00177    0.04330
 39 Cu    0.00309    0.00092    0.04617
 40 Cu   -0.00520   -0.00776   -0.04775
 41 Cu    0.00947   -0.01230   -0.03152
 42 Cu    0.01107   -0.01106   -0.02778
 43 Cu    0.00076    0.00232    0.00082
 44 Cu    0.00081    0.00059    0.00731
 45 Cu    0.00226    0.00684    0.02088
 46 Cu    0.00024   -0.00003    0.01063
 47 Cu    0.00062    0.00669    0.02288
 48 H     0.00789   -0.05574   -0.06495
 49 H     0.03240   -0.02123    0.51427
 50 H    -0.23344   -0.06595    0.05381
 51 H     0.01217   -0.02753    0.00218
 52 H     0.01038   -0.03304    0.00375
 53 H     0.02577    0.02406   -0.00731
 54 H     0.01555    0.01089   -0.01000
 55 H     0.08644    0.00047   -0.05125
 56 H     0.06660    0.02149   -0.05657
 57 H    -0.00272    0.01134   -0.00280
 58 H    -0.00242    0.00578   -0.00683
 59 H     0.01536   -0.00154   -0.02147
 60 H     0.01535    0.02657    0.00461
 61 H     0.00656    0.01607   -0.00497
 62 H    -0.01780    0.01303   -0.00726
 63 H     0.01399   -0.00429   -0.01429
 64 H     0.00680   -0.00227   -0.01031
 65 H     0.00797   -0.01112   -0.00328
 66 O    -0.06926   -0.07298   -0.07375
 67 O     0.01685   -0.04642   -0.00159
 68 O    -0.02831    0.03152   -0.01125
 69 O     0.12816   -0.01365   -0.07759
 70 O    -0.01295    0.00776   -0.00768
 71 O     0.01710    0.04179    0.00802
 72 O     0.01398    0.00491   -0.00448
 73 O     0.00560   -0.00238   -0.00792

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO  H      |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu H  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     1.161026    1.465945   14.192062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447196    3.684390   14.190156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736017    1.466258   14.200848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020773    3.684732   14.202896    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300268    4.404218   16.333758    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018536    2.186426   16.329570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728588    4.415554   16.289050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444690    2.183972   16.306248    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733654    5.918389   14.198782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019535    8.137420   14.200337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300398    5.906462   14.204373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583026    8.142906   14.190737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587574    6.639681   16.290304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297531    8.858751   16.322146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018610    6.637742   16.319992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300067    1.458272   14.200500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583777    3.689706   14.190299    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159364    4.414374   16.279703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582216    2.189828   16.293915    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163123    5.916130   14.189488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447073    8.138122   14.189818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727449    8.864979   16.291329    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441497    6.637187   16.309782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156985    8.865595   16.281179    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327840    1.736640   19.498741    ( 0.0000,  0.0000,  0.0000)
  49 H      7.278333    2.600634   18.274365    ( 0.0000,  0.0000,  0.0000)
  50 H      6.422764    2.424640   19.917599    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040926    4.569677   19.658850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205719    4.445814   18.581270    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775407    4.021052   19.611237    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399569    4.936581   18.509895    ( 0.0000,  0.0000,  0.0000)
  55 H      4.834623    1.489576   20.263122    ( 0.0000,  0.0000,  0.0000)
  56 H      4.754770    3.094685   20.290492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350343    6.192848   19.666299    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352384    7.082335   18.550922    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106821    6.824807   20.088654    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043891    9.026630   19.668981    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202899    8.965668   18.576887    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786421    8.478658   19.690946    ( 0.0000,  0.0000,  0.0000)
  63 H      1.401234    9.317816   18.511295    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670211    5.890500   20.060769    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601192    7.607663   20.071507    ( 0.0000,  0.0000,  0.0000)
  66 O      7.442719    2.570737   19.344847    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054080    4.496858   19.586958    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328012    0.416975   19.531965    ( 0.0000,  0.0000,  0.0000)
  69 O      5.333780    2.310030   20.592716    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478358    7.029484   19.563720    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054404    8.938366   19.585790    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337453    4.851390   19.527308    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104925    6.758313   20.449629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:52  -4.79   +inf  -269.796083    3             
iter:   2  16:55:58  -5.51  -3.70  -269.795929    2             
iter:   3  16:57:03  -6.28  -3.80  -269.795349    2             
iter:   4  16:58:08  -4.98  -4.14  -269.795934    3             
iter:   5  16:59:14  -6.38  -4.22  -269.795468    2             
iter:   6  17:00:19  -5.50  -4.32  -269.795244    2             
iter:   7  17:01:25  -6.92  -4.64  -269.795230    2             
iter:   8  17:02:30  -7.46  -4.83  -269.795213    2             

Converged after 8 iterations.

Dipole moment: (45.829857, -9.094598, 0.814955) |e|*Ang

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

Kinetic:       -620.105336
Potential:     +464.376768
External:        +0.000000
XC:            -124.746246
Entropy (-ST):   -0.521979
Local:          +10.940591
--------------------------
Free energy:   -270.056202
Extrapolated:  -269.795213

Fermi level: -1.65171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93384    0.23595
  0   296     -1.91470    0.23319
  0   297     -1.75635    0.18502
  0   298     -1.37415    0.01466

  1   295     -1.97508    0.24052
  1   296     -1.95060    0.23802
  1   297     -1.87612    0.22604
  1   298     -1.74518    0.17951


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00183    0.03556
  1 Cu    0.00122    0.00037    0.04278
  2 Cu    0.00176   -0.00019    0.04351
  3 Cu    0.00145    0.00083    0.04613
  4 Cu    0.01043   -0.01380   -0.02850
  5 Cu    0.01123   -0.00714   -0.02314
  6 Cu   -0.01127   -0.02017   -0.02379
  7 Cu   -0.00473   -0.01652   -0.01421
  8 Cu    0.01272   -0.00729   -0.01546
  9 Cu    0.00316    0.00227    0.00468
 10 Cu   -0.00393   -0.00121    0.00076
 11 Cu   -0.00369    0.00178   -0.00059
 12 Cu   -0.00622    0.00733   -0.00952
 13 Cu    0.00071    0.00412    0.00360
 14 Cu    0.00195   -0.00284    0.01882
 15 Cu   -0.00783    0.00163    0.01586
 16 Cu   -0.00091    0.00034    0.04851
 17 Cu   -0.00041    0.00187    0.03618
 18 Cu    0.00158    0.00249    0.03679
 19 Cu   -0.00141    0.00121    0.04482
 20 Cu   -0.00956   -0.02637   -0.01994
 21 Cu   -0.00067   -0.01471   -0.00595
 22 Cu   -0.01238   -0.00201   -0.03687
 23 Cu   -0.00004   -0.00180    0.00436
 24 Cu   -0.00182   -0.00079    0.00350
 25 Cu   -0.00120    0.00788   -0.00434
 26 Cu    0.00055   -0.00219    0.00517
 27 Cu   -0.00066   -0.00101    0.01315
 28 Cu   -0.00109    0.00907    0.01888
 29 Cu   -0.00154    0.00455    0.00929
 30 Cu   -0.00127   -0.00053    0.04806
 31 Cu   -0.00136    0.00040    0.03645
 32 Cu   -0.00768   -0.00531   -0.03687
 33 Cu   -0.00282   -0.00990   -0.05322
 34 Cu   -0.00849   -0.00419   -0.00812
 35 Cu   -0.00083    0.00671   -0.00190
 36 Cu   -0.00497   -0.00173    0.01545
 37 Cu    0.01529   -0.01679   -0.10330
 38 Cu    0.00126    0.00219    0.04303
 39 Cu    0.00311    0.00104    0.04624
 40 Cu   -0.00515   -0.00810   -0.04984
 41 Cu    0.00962   -0.01259   -0.03353
 42 Cu    0.01112   -0.01030   -0.02973
 43 Cu    0.00088    0.00270    0.00042
 44 Cu    0.00091   -0.00014    0.00692
 45 Cu    0.00179    0.00580    0.01830
 46 Cu    0.00004   -0.00052    0.00956
 47 Cu    0.00023    0.00544    0.01959
 48 H     0.00494   -0.06122   -0.06174
 49 H     0.03342   -0.02079    0.50503
 50 H    -0.23229   -0.07050    0.06141
 51 H     0.01786   -0.02557    0.00215
 52 H     0.01207   -0.02863   -0.02329
 53 H     0.02754    0.02537   -0.00756
 54 H     0.01561    0.01148   -0.02073
 55 H     0.06664   -0.02476   -0.05774
 56 H     0.07385    0.00558   -0.04559
 57 H    -0.00556    0.01851   -0.00361
 58 H    -0.00388    0.00657   -0.02069
 59 H     0.01466   -0.00098   -0.02173
 60 H     0.01824    0.02882    0.00333
 61 H     0.00438    0.01381   -0.01283
 62 H    -0.01356    0.02485   -0.01007
 63 H     0.01568   -0.00627   -0.02663
 64 H     0.00859    0.00220   -0.00929
 65 H     0.00675   -0.00648   -0.00398
 66 O    -0.06969   -0.06873   -0.05716
 67 O     0.01323   -0.04725    0.03371
 68 O    -0.03631    0.01952    0.00671
 69 O     0.13227    0.04727   -0.07888
 70 O    -0.00513   -0.00008    0.01472
 71 O     0.01378    0.03882    0.01370
 72 O     0.01140    0.00364    0.00977
 73 O     0.00553   -0.01277   -0.00592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161124    1.465928   14.192009    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447353    3.684248   14.189904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736252    1.466222   14.200761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020961    3.684538   14.202869    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300457    4.403768   16.333991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018718    2.186322   16.330031    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728879    4.415190   16.288861    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445023    2.183903   16.306051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733801    5.918318   14.198598    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019658    8.137432   14.200041    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300530    5.906181   14.204267    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583147    8.142912   14.190512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587779    6.639464   16.290092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297639    8.858695   16.321988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018838    6.637558   16.319592    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300110    1.458215   14.200469    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583871    3.689521   14.190265    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159742    4.414080   16.279528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582282    2.189634   16.293690    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163195    5.915993   14.189220    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447179    8.138288   14.189625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727754    8.865079   16.291195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441794    6.637113   16.309375    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157205    8.865680   16.281142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331010    1.737555   19.496238    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281287    2.601833   18.270838    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427108    2.424141   19.914609    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040638    4.566676   19.658728    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206129    4.439288   18.581600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775377    4.021982   19.609840    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401285    4.938429   18.509890    ( 0.0000,  0.0000,  0.0000)
  55 H      4.838429    1.487478   20.261043    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757618    3.091359   20.289309    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350165    6.192927   19.666220    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352087    7.082387   18.550757    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105979    6.823661   20.088576    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044239    9.026023   19.669308    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203664    8.965931   18.577402    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786885    8.479052   19.691314    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402080    9.316895   18.510859    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669902    5.888694   20.060200    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600316    7.606228   20.070680    ( 0.0000,  0.0000,  0.0000)
  66 O      7.444880    2.571244   19.342518    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053727    4.494494   19.588363    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328146    0.416551   19.532272    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337411    2.309911   20.592853    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478467    7.029165   19.564364    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054586    8.937543   19.586420    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337861    4.851733   19.527744    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104027    6.756428   20.448994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:03  -4.62   +inf  -269.794327    3             
iter:   2  17:07:09  -5.63  -3.75  -269.794026    3             
iter:   3  17:08:14  -6.30  -3.84  -269.793738    2             
iter:   4  17:09:19  -6.23  -4.02  -269.793628    3             
iter:   5  17:10:25  -6.23  -4.14  -269.793663    2             
iter:   6  17:11:30  -6.59  -4.28  -269.793635    2             
iter:   7  17:12:35  -6.47  -4.50  -269.793569    2             
iter:   8  17:13:41  -7.33  -4.51  -269.793567    2             
iter:   9  17:14:46  -6.91  -4.59  -269.793601    2             
iter:  10  17:15:51  -7.89  -4.88  -269.793581    2             

Converged after 10 iterations.

Dipole moment: (45.874082, -9.044230, 0.809370) |e|*Ang

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

Kinetic:       -620.326498
Potential:     +464.568285
External:        +0.000000
XC:            -124.708369
Entropy (-ST):   -0.521979
Local:          +10.933991
--------------------------
Free energy:   -270.054571
Extrapolated:  -269.793581

Fermi level: -1.65643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93868    0.23597
  0   296     -1.91945    0.23320
  0   297     -1.76105    0.18501
  0   298     -1.37884    0.01466

  1   295     -1.97997    0.24054
  1   296     -1.95536    0.23802
  1   297     -1.88044    0.22595
  1   298     -1.74997    0.17954


No gap

Forces in eV/Ang:
  0 Cu    0.00129   -0.00115    0.03502
  1 Cu    0.00113    0.00065    0.04175
  2 Cu    0.00170    0.00047    0.04285
  3 Cu    0.00146    0.00108    0.04501
  4 Cu    0.01054   -0.01374   -0.02948
  5 Cu    0.01137   -0.00680   -0.02388
  6 Cu   -0.01135   -0.02024   -0.02466
  7 Cu   -0.00475   -0.01625   -0.01522
  8 Cu    0.01306   -0.00762   -0.01511
  9 Cu    0.00314    0.00318    0.00569
 10 Cu   -0.00442   -0.00116    0.00139
 11 Cu   -0.00416    0.00247    0.00001
 12 Cu   -0.00508    0.00902   -0.01192
 13 Cu    0.00045    0.00344    0.00115
 14 Cu    0.00182   -0.00168    0.01997
 15 Cu   -0.00895    0.00057    0.01563
 16 Cu   -0.00089   -0.00029    0.04774
 17 Cu   -0.00032    0.00165    0.03572
 18 Cu    0.00144    0.00174    0.03607
 19 Cu   -0.00139    0.00093    0.04450
 20 Cu   -0.00931   -0.02666   -0.02027
 21 Cu   -0.00089   -0.01514   -0.00645
 22 Cu   -0.01215   -0.00225   -0.03757
 23 Cu   -0.00060   -0.00179    0.00559
 24 Cu   -0.00190   -0.00179    0.00555
 25 Cu   -0.00103    0.00885   -0.00280
 26 Cu    0.00071   -0.00310    0.00744
 27 Cu   -0.00012   -0.00003    0.01394
 28 Cu   -0.00060    0.00713    0.01797
 29 Cu   -0.00098    0.00596    0.00763
 30 Cu   -0.00114    0.00013    0.04737
 31 Cu   -0.00126    0.00058    0.03524
 32 Cu   -0.00754   -0.00520   -0.03762
 33 Cu   -0.00250   -0.00984   -0.05426
 34 Cu   -0.00841   -0.00465   -0.00743
 35 Cu   -0.00036    0.00768   -0.00127
 36 Cu   -0.00612   -0.00000    0.01519
 37 Cu    0.01648   -0.01672   -0.10484
 38 Cu    0.00139    0.00150    0.04226
 39 Cu    0.00300    0.00069    0.04592
 40 Cu   -0.00494   -0.00818   -0.05020
 41 Cu    0.00941   -0.01279   -0.03397
 42 Cu    0.01138   -0.01061   -0.03047
 43 Cu    0.00137    0.00323    0.00253
 44 Cu    0.00086   -0.00164    0.00860
 45 Cu    0.00111    0.00381    0.01812
 46 Cu   -0.00131    0.00038    0.00812
 47 Cu    0.00049    0.00356    0.01982
 48 H    -0.00232   -0.06073   -0.05813
 49 H     0.03195   -0.02166    0.51580
 50 H    -0.23599   -0.06466    0.06812
 51 H     0.01260   -0.02188    0.00612
 52 H     0.00320   -0.01776    0.02492
 53 H     0.02068    0.01332   -0.00593
 54 H     0.01270    0.00803    0.00268
 55 H     0.10081    0.03566   -0.02280
 56 H     0.04613    0.05039   -0.05072
 57 H     0.00405    0.00565   -0.00003
 58 H     0.00051    0.00496    0.00920
 59 H     0.01405   -0.00294   -0.02018
 60 H     0.01243    0.03183    0.00484
 61 H     0.00099    0.01123   -0.00531
 62 H    -0.03098    0.00177   -0.00526
 63 H     0.01345   -0.00782   -0.00206
 64 H     0.00393   -0.00549   -0.01304
 65 H     0.01195   -0.01517    0.00195
 66 O    -0.05668   -0.07473   -0.06943
 67 O     0.02921   -0.05545   -0.04047
 68 O    -0.01095    0.05011   -0.03219
 69 O     0.10611   -0.08438   -0.10245
 70 O    -0.02440    0.01883   -0.02740
 71 O     0.02857    0.04452   -0.00171
 72 O     0.02322    0.01881   -0.02258
 73 O     0.00771    0.01332   -0.00675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161146    1.465914   14.191976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447354    3.684266   14.189913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736246    1.466225   14.200760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020963    3.684548   14.202866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300470    4.403776   16.333968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018708    2.186315   16.330025    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728883    4.415201   16.288866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445015    2.183894   16.306061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733799    5.918316   14.198594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019650    8.137415   14.200046    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300533    5.906191   14.204268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583152    8.142905   14.190541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587789    6.639460   16.290076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297635    8.858676   16.321993    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018839    6.637567   16.319568    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300095    1.458193   14.200433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583876    3.689545   14.190220    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159738    4.414080   16.279535    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582307    2.189631   16.293553    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163202    5.915997   14.189229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447183    8.138275   14.189638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727754    8.865071   16.291185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441798    6.637121   16.309336    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157215    8.865665   16.281137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330978    1.737553   19.496237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281601    2.601923   18.270663    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427093    2.424085   19.914714    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040604    4.566638   19.658781    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205981    4.439301   18.581907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775322    4.021892   19.609808    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401336    4.938484   18.510075    ( 0.0000,  0.0000,  0.0000)
  55 H      4.838863    1.487959   20.261094    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757427    3.091629   20.289047    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350276    6.192851   19.666269    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352117    7.082382   18.551018    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105958    6.823593   20.088590    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044199    9.026112   19.669317    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203555    8.965788   18.577351    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786685    8.478932   19.691364    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402106    9.316783   18.511005    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669847    5.888567   20.060141    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600359    7.606108   20.070726    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445073    2.571175   19.342382    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053871    4.494348   19.587744    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328370    0.416790   19.531934    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337337    2.308756   20.592498    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478298    7.029322   19.564064    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054749    8.937580   19.586249    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337974    4.851901   19.527474    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104027    6.756592   20.448979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:51  -5.50   +inf  -269.795258    2             
iter:   2  17:19:56  -5.27  -3.63  -269.794649    2             
iter:   3  17:21:02  -6.16  -3.72  -269.793805    2             
iter:   4  17:22:07  -6.28  -4.40  -269.793711    3             
iter:   5  17:23:12  -7.47  -4.55  -269.793709    2             

Converged after 5 iterations.

Dipole moment: (45.874754, -9.037211, 0.812649) |e|*Ang

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

Kinetic:       -620.136345
Potential:     +464.403132
External:        +0.000000
XC:            -124.740957
Entropy (-ST):   -0.522010
Local:          +10.941467
--------------------------
Free energy:   -270.054714
Extrapolated:  -269.793709

Fermi level: -1.65437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93655    0.23596
  0   296     -1.91741    0.23320
  0   297     -1.75904    0.18503
  0   298     -1.37670    0.01465

  1   295     -1.97786    0.24053
  1   296     -1.95329    0.23802
  1   297     -1.87822    0.22591
  1   298     -1.74785    0.17951


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00171    0.03369
  1 Cu    0.00141    0.00039    0.04075
  2 Cu    0.00150   -0.00001    0.04168
  3 Cu    0.00139    0.00078    0.04390
  4 Cu    0.01085   -0.01379   -0.02993
  5 Cu    0.01143   -0.00703   -0.02469
  6 Cu   -0.01131   -0.02023   -0.02531
  7 Cu   -0.00455   -0.01650   -0.01603
  8 Cu    0.01274   -0.00727   -0.01623
  9 Cu    0.00294    0.00274    0.00408
 10 Cu   -0.00413   -0.00100    0.00010
 11 Cu   -0.00365    0.00214   -0.00150
 12 Cu   -0.00449    0.00830   -0.01564
 13 Cu    0.00178    0.00366   -0.00323
 14 Cu    0.00184   -0.00194    0.01130
 15 Cu   -0.00925    0.00082    0.01136
 16 Cu   -0.00090    0.00023    0.04665
 17 Cu   -0.00060    0.00189    0.03447
 18 Cu    0.00173    0.00228    0.03486
 19 Cu   -0.00119    0.00116    0.04322
 20 Cu   -0.00927   -0.02665   -0.02151
 21 Cu   -0.00051   -0.01494   -0.00748
 22 Cu   -0.01246   -0.00201   -0.03868
 23 Cu   -0.00031   -0.00185    0.00419
 24 Cu   -0.00162   -0.00142    0.00380
 25 Cu   -0.00096    0.00840   -0.00444
 26 Cu    0.00054   -0.00274    0.00570
 27 Cu   -0.00031   -0.00055    0.00903
 28 Cu   -0.00056    0.00786    0.01390
 29 Cu   -0.00084    0.00584    0.00318
 30 Cu   -0.00114   -0.00034    0.04625
 31 Cu   -0.00148    0.00031    0.03407
 32 Cu   -0.00778   -0.00543   -0.03851
 33 Cu   -0.00282   -0.00988   -0.05497
 34 Cu   -0.00822   -0.00425   -0.00851
 35 Cu   -0.00060    0.00734   -0.00231
 36 Cu   -0.00679   -0.00049    0.01043
 37 Cu    0.01578   -0.01610   -0.10713
 38 Cu    0.00111    0.00196    0.04102
 39 Cu    0.00308    0.00098    0.04463
 40 Cu   -0.00529   -0.00813   -0.05144
 41 Cu    0.00974   -0.01267   -0.03532
 42 Cu    0.01134   -0.01044   -0.03138
 43 Cu    0.00109    0.00293    0.00090
 44 Cu    0.00086   -0.00129    0.00695
 45 Cu    0.00139    0.00341    0.01360
 46 Cu   -0.00106    0.00032    0.00458
 47 Cu    0.00020    0.00361    0.01528
 48 H    -0.00106   -0.06376   -0.05722
 49 H     0.03155   -0.02220    0.51503
 50 H    -0.23912   -0.06863    0.06820
 51 H     0.01890   -0.02162    0.00305
 52 H     0.00812   -0.01607   -0.00668
 53 H     0.02634    0.02076   -0.00794
 54 H     0.01245    0.00875   -0.01266
 55 H     0.07421   -0.00820   -0.04015
 56 H     0.06265    0.02356   -0.04362
 57 H    -0.00143    0.01465   -0.00308
 58 H    -0.00200    0.00647   -0.00921
 59 H     0.01453   -0.00061   -0.02126
 60 H     0.02051    0.03151    0.00227
 61 H     0.00076    0.00986   -0.01015
 62 H    -0.02082    0.01775   -0.01027
 63 H     0.01502   -0.00674   -0.01751
 64 H     0.00817    0.00310   -0.01077
 65 H     0.00973   -0.00803   -0.00090
 66 O    -0.05235   -0.06499   -0.05527
 67 O     0.02729   -0.07272   -0.01196
 68 O    -0.01557    0.03659   -0.01673
 69 O     0.11796   -0.03801   -0.10207
 70 O    -0.01646    0.01478   -0.01240
 71 O     0.01775    0.03487    0.00067
 72 O     0.02039    0.01688   -0.00963
 73 O     0.00689    0.00295   -0.00663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161189    1.465888   14.191884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447352    3.684298   14.189911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736237    1.466233   14.200739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020976    3.684564   14.202837    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300509    4.403781   16.333860    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018704    2.186301   16.329947    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728893    4.415222   16.288740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444992    2.183878   16.306017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733800    5.918309   14.198564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019638    8.137381   14.200032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300541    5.906206   14.204245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583160    8.142897   14.190578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587810    6.639444   16.289961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297627    8.858643   16.321941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018843    6.637585   16.319442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300064    1.458148   14.200334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583885    3.689593   14.190101    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159721    4.414073   16.279477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582354    2.189635   16.293215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163212    5.916000   14.189225    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447192    8.138250   14.189641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727760    8.865045   16.291090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441812    6.637138   16.309192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157232    8.865632   16.281052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330930    1.737501   19.496252    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282308    2.602120   18.270205    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427035    2.423904   19.914945    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040623    4.566560   19.658852    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205723    4.439358   18.582105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775281    4.021801   19.609701    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401449    4.938621   18.510256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839412    1.488339   20.260932    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757263    3.091793   20.288580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350441    6.192822   19.666332    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352145    7.082396   18.551321    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105915    6.823474   20.088606    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044239    9.026307   19.669295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203302    8.965442   18.577166    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786391    8.478906   19.691401    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402189    9.316547   18.511098    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669789    5.888417   20.060043    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600420    7.605951   20.070784    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445579    2.571186   19.342297    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054167    4.493748   19.586795    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328812    0.417116   19.531407    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337348    2.306925   20.591711    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478042    7.029608   19.563622    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054944    8.937509   19.585891    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338182    4.852247   19.527069    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104012    6.756787   20.448946    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:20  -4.72   +inf  -269.804511    3             
iter:   2  17:29:25  -4.38  -3.20  -269.801011    2             
iter:   3  17:30:30  -5.25  -3.30  -269.793731    2             
iter:   4  17:31:36  -5.77  -4.10  -269.793497    3             
iter:   5  17:32:41  -6.97  -4.46  -269.793476    2             
iter:   6  17:33:46  -6.63  -4.29  -269.793490    2             
iter:   7  17:34:52  -7.44  -4.71  -269.793484    2             

Converged after 7 iterations.

Dipole moment: (45.880896, -9.014902, 0.813133) |e|*Ang

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

Kinetic:       -620.194990
Potential:     +464.469806
External:        +0.000000
XC:            -124.746649
Entropy (-ST):   -0.521947
Local:          +10.939322
--------------------------
Free energy:   -270.054458
Extrapolated:  -269.793484

Fermi level: -1.65315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93548    0.23598
  0   296     -1.91612    0.23319
  0   297     -1.75777    0.18501
  0   298     -1.37562    0.01467

  1   295     -1.97679    0.24054
  1   296     -1.95208    0.23802
  1   297     -1.87736    0.22599
  1   298     -1.74676    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00087    0.03552
  1 Cu    0.00094    0.00076    0.04216
  2 Cu    0.00184    0.00073    0.04344
  3 Cu    0.00154    0.00124    0.04545
  4 Cu    0.01036   -0.01364   -0.02911
  5 Cu    0.01152   -0.00699   -0.02356
  6 Cu   -0.01161   -0.02027   -0.02464
  7 Cu   -0.00506   -0.01634   -0.01485
  8 Cu    0.01272   -0.00770   -0.01409
  9 Cu    0.00306    0.00293    0.00558
 10 Cu   -0.00433   -0.00141    0.00183
 11 Cu   -0.00416    0.00223    0.00037
 12 Cu   -0.00453    0.00882   -0.00865
 13 Cu    0.00182    0.00374    0.00237
 14 Cu    0.00131   -0.00155    0.01623
 15 Cu   -0.00902    0.00128    0.01659
 16 Cu   -0.00104   -0.00055    0.04812
 17 Cu   -0.00018    0.00162    0.03645
 18 Cu    0.00128    0.00156    0.03663
 19 Cu   -0.00159    0.00081    0.04518
 20 Cu   -0.00916   -0.02652   -0.01950
 21 Cu   -0.00119   -0.01518   -0.00604
 22 Cu   -0.01185   -0.00194   -0.03724
 23 Cu   -0.00065   -0.00173    0.00571
 24 Cu   -0.00164   -0.00153    0.00563
 25 Cu   -0.00095    0.00893   -0.00255
 26 Cu    0.00071   -0.00312    0.00738
 27 Cu   -0.00019   -0.00047    0.01451
 28 Cu    0.00008    0.00793    0.01899
 29 Cu   -0.00091    0.00542    0.00936
 30 Cu   -0.00116    0.00038    0.04793
 31 Cu   -0.00116    0.00059    0.03543
 32 Cu   -0.00736   -0.00555   -0.03717
 33 Cu   -0.00203   -0.00978   -0.05422
 34 Cu   -0.00802   -0.00453   -0.00617
 35 Cu   -0.00020    0.00721   -0.00009
 36 Cu   -0.00632   -0.00017    0.01649
 37 Cu    0.01516   -0.01617   -0.09755
 38 Cu    0.00169    0.00133    0.04267
 39 Cu    0.00306    0.00055    0.04668
 40 Cu   -0.00488   -0.00816   -0.04936
 41 Cu    0.00921   -0.01281   -0.03343
 42 Cu    0.01141   -0.01057   -0.03002
 43 Cu    0.00136    0.00334    0.00253
 44 Cu    0.00069   -0.00146    0.00840
 45 Cu    0.00124    0.00319    0.01823
 46 Cu   -0.00110    0.00010    0.01073
 47 Cu   -0.00034    0.00307    0.01980
 48 H     0.00443   -0.06731   -0.05788
 49 H     0.03219   -0.02274    0.52014
 50 H    -0.23455   -0.07226    0.06229
 51 H     0.03016   -0.02344    0.00049
 52 H     0.01432   -0.01915   -0.04930
 53 H     0.03610    0.03475   -0.00993
 54 H     0.01338    0.01051   -0.03285
 55 H     0.03603   -0.07295   -0.06910
 56 H     0.09015   -0.01541   -0.03051
 57 H    -0.01038    0.02885   -0.00589
 58 H    -0.00527    0.00760   -0.03431
 59 H     0.01544    0.00142   -0.02282
 60 H     0.02826    0.03000    0.00086
 61 H     0.00175    0.00940   -0.01650
 62 H    -0.00511    0.04056   -0.01487
 63 H     0.01663   -0.00623   -0.03708
 64 H     0.01381    0.01295   -0.00682
 65 H     0.00481    0.00136   -0.00624
 66 O    -0.06808   -0.05580   -0.06123
 67 O     0.00544   -0.06439    0.05358
 68 O    -0.04067    0.00177    0.01639
 69 O     0.13312    0.11639   -0.07828
 70 O     0.00267   -0.00701    0.02499
 71 O     0.00242    0.03201    0.00884
 72 O     0.00629   -0.00471    0.01949
 73 O     0.00363   -0.02719   -0.00574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161193    1.465885   14.191880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447352    3.684301   14.189913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736236    1.466233   14.200741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020977    3.684565   14.202838    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300513    4.403781   16.333864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018706    2.186300   16.329949    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728892    4.415225   16.288730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444990    2.183878   16.306022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733800    5.918309   14.198563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019637    8.137378   14.200034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300542    5.906208   14.204246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583162    8.142896   14.190585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587812    6.639442   16.289959    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297628    8.858640   16.321944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018843    6.637586   16.319440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300061    1.458143   14.200329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583887    3.689597   14.190093    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159720    4.414072   16.279482    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582356    2.189637   16.293207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163213    5.916001   14.189227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447193    8.138247   14.189644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727760    8.865041   16.291088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441814    6.637139   16.309190    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157232    8.865627   16.281050    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330943    1.737482   19.496254    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282383    2.602139   18.270155    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427046    2.423872   19.914950    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040663    4.566549   19.658850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205719    4.439358   18.581970    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775309    4.021838   19.609682    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401463    4.938641   18.510201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839329    1.488144   20.260814    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757343    3.091664   20.288580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350427    6.192869   19.666328    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352136    7.082402   18.551262    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105913    6.823470   20.088603    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044275    9.026322   19.669286    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203278    8.965403   18.577125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786415    8.478985   19.691387    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402203    9.316525   18.511036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669804    5.888440   20.060047    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600410    7.605970   20.070772    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445594    2.571228   19.342289    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054134    4.493687   19.586913    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328784    0.417037   19.531461    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337404    2.307230   20.591698    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478078    7.029571   19.563698    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054908    8.937481   19.585878    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338160    4.852220   19.527124    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103999    6.756709   20.448945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:49  -6.48   +inf  -269.793657    2             
iter:   2  17:38:55  -6.80  -4.42  -269.793633    2             
iter:   3  17:40:00  -7.66  -4.40  -269.793583    2             

Converged after 3 iterations.

Dipole moment: (45.882468, -9.014873, 0.812319) |e|*Ang

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

Kinetic:       -620.080345
Potential:     +464.368562
External:        +0.000000
XC:            -124.752657
Entropy (-ST):   -0.521928
Local:          +10.931821
--------------------------
Free energy:   -270.054547
Extrapolated:  -269.793583

Fermi level: -1.65325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93538    0.23595
  0   296     -1.91617    0.23318
  0   297     -1.75781    0.18498
  0   298     -1.37581    0.01468

  1   295     -1.97684    0.24054
  1   296     -1.95214    0.23802
  1   297     -1.87761    0.22602
  1   298     -1.74689    0.17959


No gap

Forces in eV/Ang:
  0 Cu    0.00130   -0.00088    0.03667
  1 Cu    0.00142    0.00073    0.04384
  2 Cu    0.00158    0.00082    0.04463
  3 Cu    0.00122    0.00107    0.04693
  4 Cu    0.01063   -0.01396   -0.02815
  5 Cu    0.01130   -0.00622   -0.02298
  6 Cu   -0.01102   -0.02025   -0.02371
  7 Cu   -0.00467   -0.01562   -0.01440
  8 Cu    0.01305   -0.00685   -0.01652
  9 Cu    0.00301    0.00263    0.00475
 10 Cu   -0.00452   -0.00065    0.00062
 11 Cu   -0.00406    0.00220   -0.00096
 12 Cu   -0.00768    0.01084   -0.00825
 13 Cu   -0.00178    0.00483    0.00474
 14 Cu    0.00134   -0.00165    0.02347
 15 Cu   -0.00651    0.00212    0.01913
 16 Cu   -0.00072   -0.00059    0.04986
 17 Cu   -0.00045    0.00156    0.03731
 18 Cu    0.00162    0.00154    0.03794
 19 Cu   -0.00120    0.00086    0.04621
 20 Cu   -0.00916   -0.02661   -0.01938
 21 Cu   -0.00037   -0.01589   -0.00539
 22 Cu   -0.01231   -0.00308   -0.03663
 23 Cu   -0.00051   -0.00253    0.00560
 24 Cu   -0.00185   -0.00135    0.00465
 25 Cu   -0.00109    0.00788   -0.00363
 26 Cu    0.00076   -0.00278    0.00606
 27 Cu   -0.00019   -0.00021    0.01764
 28 Cu   -0.00092    0.00597    0.02151
 29 Cu   -0.00163    0.00424    0.01357
 30 Cu   -0.00102    0.00043    0.04918
 31 Cu   -0.00132    0.00065    0.03757
 32 Cu   -0.00752   -0.00443   -0.03679
 33 Cu   -0.00289   -0.00995   -0.05318
 34 Cu   -0.00814   -0.00374   -0.00905
 35 Cu   -0.00023    0.00721   -0.00304
 36 Cu   -0.00343    0.00121    0.01708
 37 Cu    0.01658   -0.01718   -0.10371
 38 Cu    0.00103    0.00120    0.04433
 39 Cu    0.00294    0.00072    0.04762
 40 Cu   -0.00517   -0.00801   -0.04911
 41 Cu    0.00952   -0.01259   -0.03296
 42 Cu    0.01107   -0.01136   -0.02924
 43 Cu    0.00140    0.00236    0.00187
 44 Cu    0.00086   -0.00112    0.00766
 45 Cu    0.00102    0.00366    0.02125
 46 Cu   -0.00032   -0.00127    0.01429
 47 Cu    0.00078    0.00211    0.02166
 48 H     0.00560   -0.06859   -0.05703
 49 H     0.03012   -0.02285    0.51931
 50 H    -0.23641   -0.06969    0.06321
 51 H     0.02980   -0.02346    0.00182
 52 H     0.01222   -0.01881   -0.04165
 53 H     0.03537    0.03334   -0.00823
 54 H     0.01333    0.00976   -0.03000
 55 H     0.04127   -0.05880   -0.06496
 56 H     0.08744   -0.00745   -0.02994
 57 H    -0.00953    0.02761   -0.00456
 58 H    -0.00440    0.00672   -0.03034
 59 H     0.01587    0.00086   -0.02282
 60 H     0.02549    0.02940    0.00174
 61 H     0.00197    0.01009   -0.01646
 62 H    -0.00688    0.03604   -0.01269
 63 H     0.01581   -0.00707   -0.03398
 64 H     0.01312    0.01108   -0.00673
 65 H     0.00496    0.00010   -0.00627
 66 O    -0.07064   -0.05859   -0.05853
 67 O    -0.00563   -0.05825    0.06509
 68 O    -0.04995   -0.00565    0.02635
 69 O     0.13801    0.15675   -0.07421
 70 O     0.00573   -0.01454    0.03480
 71 O     0.00321    0.03685    0.01438
 72 O     0.00201   -0.01353    0.02555
 73 O     0.00395   -0.03140   -0.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161201    1.465881   14.191863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447351    3.684307   14.189915    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736234    1.466235   14.200739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020979    3.684568   14.202835    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300514    4.403789   16.333875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018697    2.186301   16.329962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728891    4.415230   16.288733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444994    2.183880   16.306040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733799    5.918306   14.198562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019635    8.137372   14.200034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300544    5.906209   14.204246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583164    8.142894   14.190594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587817    6.639439   16.289963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297628    8.858628   16.321959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018842    6.637583   16.319450    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300057    1.458136   14.200311    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583891    3.689605   14.190069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159727    4.414075   16.279494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582364    2.189638   16.293173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163217    5.916000   14.189230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447195    8.138242   14.189646    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727760    8.865034   16.291091    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441820    6.637137   16.309195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157236    8.865613   16.281051    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330973    1.737442   19.496261    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282527    2.602178   18.270044    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427066    2.423818   19.914962    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040742    4.566528   19.658848    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205706    4.439357   18.581723    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775364    4.021908   19.609647    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401492    4.938678   18.510101    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839177    1.487796   20.260592    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757494    3.091431   20.288583    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350402    6.192960   19.666323    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352121    7.082411   18.551155    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105910    6.823459   20.088597    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044339    9.026352   19.669271    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203230    8.965326   18.577042    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786460    8.479128   19.691365    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402229    9.316478   18.510923    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669832    5.888480   20.060054    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600389    7.606004   20.070748    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445618    2.571304   19.342281    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054035    4.493584   19.587185    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328701    0.416855   19.531600    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337531    2.307963   20.591687    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478160    7.029474   19.563881    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054839    8.937441   19.585868    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338103    4.852138   19.527252    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103975    6.756539   20.448939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:49  -5.69   +inf  -269.793799    3             
iter:   2  17:45:54  -6.35  -4.08  -269.793741    3             
iter:   3  17:46:59  -6.74  -4.39  -269.793667    2             
iter:   4  17:48:05  -6.92  -4.38  -269.793678    2             
iter:   5  17:49:10  -6.98  -4.63  -269.793686    2             
iter:   6  17:50:15  -7.64  -4.81  -269.793689    2             

Converged after 6 iterations.

Dipole moment: (45.883334, -9.013811, 0.811190) |e|*Ang

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

Kinetic:       -620.111159
Potential:     +464.391569
External:        +0.000000
XC:            -124.745316
Entropy (-ST):   -0.521920
Local:          +10.932177
--------------------------
Free energy:   -270.054649
Extrapolated:  -269.793689

Fermi level: -1.65417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93638    0.23596
  0   296     -1.91710    0.23318
  0   297     -1.75873    0.18498
  0   298     -1.37674    0.01468

  1   295     -1.97781    0.24055
  1   296     -1.95307    0.23802
  1   297     -1.87847    0.22601
  1   298     -1.74783    0.17961


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00108    0.03687
  1 Cu    0.00132    0.00071    0.04390
  2 Cu    0.00172    0.00065    0.04481
  3 Cu    0.00120    0.00101    0.04700
  4 Cu    0.01053   -0.01387   -0.02809
  5 Cu    0.01136   -0.00656   -0.02300
  6 Cu   -0.01117   -0.02013   -0.02378
  7 Cu   -0.00481   -0.01599   -0.01430
  8 Cu    0.01318   -0.00721   -0.01570
  9 Cu    0.00329    0.00276    0.00540
 10 Cu   -0.00449   -0.00096    0.00136
 11 Cu   -0.00432    0.00229   -0.00015
 12 Cu   -0.00693    0.01067   -0.00771
 13 Cu   -0.00075    0.00409    0.00468
 14 Cu    0.00175   -0.00098    0.02430
 15 Cu   -0.00725    0.00127    0.01877
 16 Cu   -0.00071   -0.00038    0.04990
 17 Cu   -0.00038    0.00157    0.03762
 18 Cu    0.00157    0.00173    0.03806
 19 Cu   -0.00129    0.00088    0.04639
 20 Cu   -0.00912   -0.02666   -0.01937
 21 Cu   -0.00046   -0.01555   -0.00542
 22 Cu   -0.01226   -0.00260   -0.03675
 23 Cu   -0.00049   -0.00227    0.00635
 24 Cu   -0.00199   -0.00147    0.00548
 25 Cu   -0.00117    0.00830   -0.00287
 26 Cu    0.00077   -0.00303    0.00668
 27 Cu   -0.00024   -0.00004    0.01909
 28 Cu   -0.00099    0.00611    0.02217
 29 Cu   -0.00174    0.00487    0.01364
 30 Cu   -0.00104    0.00023    0.04932
 31 Cu   -0.00120    0.00066    0.03759
 32 Cu   -0.00744   -0.00494   -0.03682
 33 Cu   -0.00263   -0.00985   -0.05330
 34 Cu   -0.00831   -0.00403   -0.00792
 35 Cu   -0.00027    0.00731   -0.00200
 36 Cu   -0.00428    0.00148    0.01820
 37 Cu    0.01611   -0.01702   -0.10049
 38 Cu    0.00107    0.00138    0.04442
 39 Cu    0.00296    0.00078    0.04782
 40 Cu   -0.00508   -0.00806   -0.04913
 41 Cu    0.00939   -0.01267   -0.03297
 42 Cu    0.01110   -0.01101   -0.02931
 43 Cu    0.00146    0.00280    0.00241
 44 Cu    0.00099   -0.00125    0.00835
 45 Cu    0.00106    0.00300    0.02165
 46 Cu   -0.00032   -0.00055    0.01431
 47 Cu    0.00100    0.00216    0.02300
 48 H     0.00322   -0.06473   -0.05794
 49 H     0.03028   -0.02322    0.52314
 50 H    -0.23649   -0.06778    0.06234
 51 H     0.02371   -0.02305    0.00193
 52 H     0.00973   -0.01781   -0.02303
 53 H     0.03124    0.02716   -0.00782
 54 H     0.01294    0.00906   -0.02067
 55 H     0.06047   -0.02871   -0.05155
 56 H     0.07250    0.01245   -0.03853
 57 H    -0.00555    0.02094   -0.00396
 58 H    -0.00328    0.00629   -0.01985
 59 H     0.01594    0.00027   -0.02264
 60 H     0.02040    0.03014    0.00258
 61 H     0.00245    0.01051   -0.01451
 62 H    -0.01399    0.02511   -0.01089
 63 H     0.01500   -0.00653   -0.02536
 64 H     0.01047    0.00587   -0.00926
 65 H     0.00732   -0.00424   -0.00395
 66 O    -0.06613   -0.06608   -0.06408
 67 O     0.00883   -0.05854    0.02607
 68 O    -0.03538    0.01516    0.00477
 69 O     0.12766    0.05752   -0.08280
 70 O    -0.00582   -0.00181    0.01151
 71 O     0.01434    0.03866    0.00954
 72 O     0.01047   -0.00009    0.00671
 73 O     0.00543   -0.01303   -0.00697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161216    1.465874   14.191836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447351    3.684316   14.189919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736230    1.466239   14.200738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020981    3.684573   14.202831    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300512    4.403803   16.333895    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018681    2.186303   16.329987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728891    4.415241   16.288755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445003    2.183882   16.306071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733799    5.918300   14.198562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019629    8.137361   14.200036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300546    5.906211   14.204246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583168    8.142891   14.190609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587824    6.639434   16.289982    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297624    8.858606   16.321990    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018839    6.637579   16.319474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300048    1.458124   14.200280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583897    3.689618   14.190029    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159739    4.414084   16.279519    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582378    2.189638   16.293122    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163222    5.915999   14.189235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447198    8.138235   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727760    8.865022   16.291103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441830    6.637134   16.309211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157244    8.865590   16.281062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331014    1.737392   19.496272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282757    2.602240   18.269867    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427100    2.423745   19.914979    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040844    4.566495   19.658849    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205669    4.439362   18.581414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775433    4.021993   19.609596    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401536    4.938734   18.509981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839020    1.487386   20.260297    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757671    3.091151   20.288552    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350381    6.193078   19.666320    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352103    7.082423   18.551033    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105906    6.823437   20.088589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044415    9.026401   19.669251    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203154    8.965204   18.576914    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786500    8.479308   19.691342    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402266    9.316402   18.510780    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669865    5.888518   20.060055    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600366    7.606040   20.070719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445673    2.571393   19.342251    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053912    4.493426   19.587486    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328608    0.416630   19.531756    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337702    2.308813   20.591641    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478251    7.029356   19.564100    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054773    8.937390   19.585843    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338038    4.852044   19.527394    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103942    6.756331   20.448927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:16  -5.65   +inf  -269.794081    2             
iter:   2  17:55:22  -5.72  -3.79  -269.794066    2             
iter:   3  17:56:27  -6.36  -3.99  -269.793657    2             
iter:   4  17:57:32  -6.36  -4.27  -269.793694    2             
iter:   5  17:58:38  -7.03  -4.68  -269.793712    2             
iter:   6  17:59:43  -7.32  -4.51  -269.793682    2             
iter:   7  18:00:49  -7.46  -4.81  -269.793666    2             

Converged after 7 iterations.

Dipole moment: (45.885556, -9.012096, 0.810768) |e|*Ang

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

Kinetic:       -620.120190
Potential:     +464.394949
External:        +0.000000
XC:            -124.739604
Entropy (-ST):   -0.521943
Local:          +10.932151
--------------------------
Free energy:   -270.054637
Extrapolated:  -269.793666

Fermi level: -1.65470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93692    0.23597
  0   296     -1.91767    0.23319
  0   297     -1.75931    0.18500
  0   298     -1.37721    0.01467

  1   295     -1.97832    0.24054
  1   296     -1.95362    0.23802
  1   297     -1.87896    0.22600
  1   298     -1.74832    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00106   -0.00029    0.03647
  1 Cu    0.00077    0.00107    0.04278
  2 Cu    0.00192    0.00127    0.04435
  3 Cu    0.00158    0.00160    0.04607
  4 Cu    0.01015   -0.01355   -0.02912
  5 Cu    0.01153   -0.00676   -0.02330
  6 Cu   -0.01162   -0.02025   -0.02454
  7 Cu   -0.00513   -0.01619   -0.01457
  8 Cu    0.01294   -0.00794   -0.01486
  9 Cu    0.00323    0.00324    0.00523
 10 Cu   -0.00449   -0.00153    0.00133
 11 Cu   -0.00444    0.00264    0.00005
 12 Cu   -0.00644    0.01019   -0.00881
 13 Cu    0.00034    0.00370    0.00405
 14 Cu    0.00195   -0.00105    0.02307
 15 Cu   -0.00808    0.00084    0.01797
 16 Cu   -0.00103   -0.00111    0.04902
 17 Cu   -0.00001    0.00138    0.03737
 18 Cu    0.00108    0.00094    0.03739
 19 Cu   -0.00169    0.00054    0.04625
 20 Cu   -0.00911   -0.02655   -0.01853
 21 Cu   -0.00134   -0.01534   -0.00539
 22 Cu   -0.01166   -0.00207   -0.03660
 23 Cu   -0.00074   -0.00161    0.00575
 24 Cu   -0.00163   -0.00191    0.00551
 25 Cu   -0.00101    0.00926   -0.00263
 26 Cu    0.00076   -0.00345    0.00702
 27 Cu   -0.00043    0.00049    0.01701
 28 Cu   -0.00030    0.00659    0.02082
 29 Cu   -0.00100    0.00521    0.01140
 30 Cu   -0.00113    0.00095    0.04878
 31 Cu   -0.00103    0.00088    0.03625
 32 Cu   -0.00728   -0.00544   -0.03691
 33 Cu   -0.00180   -0.00966   -0.05412
 34 Cu   -0.00806   -0.00485   -0.00677
 35 Cu   -0.00008    0.00763   -0.00087
 36 Cu   -0.00499    0.00119    0.01687
 37 Cu    0.01585   -0.01748   -0.10032
 38 Cu    0.00189    0.00077    0.04356
 39 Cu    0.00300    0.00021    0.04781
 40 Cu   -0.00475   -0.00826   -0.04836
 41 Cu    0.00905   -0.01297   -0.03241
 42 Cu    0.01138   -0.01085   -0.02935
 43 Cu    0.00155    0.00360    0.00227
 44 Cu    0.00064   -0.00189    0.00802
 45 Cu    0.00139    0.00318    0.01977
 46 Cu   -0.00090   -0.00048    0.01164
 47 Cu   -0.00004    0.00269    0.02149
 48 H     0.00091   -0.06059   -0.05893
 49 H     0.03038   -0.02340    0.52676
 50 H    -0.23698   -0.06335    0.06162
 51 H     0.01657   -0.02277    0.00342
 52 H     0.00690   -0.01698   -0.00313
 53 H     0.02632    0.02000   -0.00690
 54 H     0.01221    0.00796   -0.01108
 55 H     0.08077    0.00543   -0.03733
 56 H     0.05750    0.03585   -0.04696
 57 H    -0.00105    0.01344   -0.00233
 58 H    -0.00176    0.00567   -0.00871
 59 H     0.01606   -0.00117   -0.02200
 60 H     0.01511    0.03035    0.00359
 61 H     0.00249    0.01068   -0.01278
 62 H    -0.02172    0.01253   -0.00814
 63 H     0.01390   -0.00661   -0.01620
 64 H     0.00768    0.00002   -0.01132
 65 H     0.00932   -0.00936   -0.00160
 66 O    -0.06316   -0.07211   -0.06710
 67 O     0.01831   -0.05764    0.00142
 68 O    -0.02573    0.02998   -0.00792
 69 O     0.12033   -0.01223   -0.08830
 70 O    -0.01422    0.00685   -0.00214
 71 O     0.02216    0.04146    0.00902
 72 O     0.01638    0.00862   -0.00416
 73 O     0.00676    0.00019   -0.00703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161217    1.465873   14.191834    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447351    3.684317   14.189919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736229    1.466239   14.200738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020981    3.684574   14.202831    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300512    4.403804   16.333896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018680    2.186302   16.329989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728892    4.415242   16.288757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445003    2.183882   16.306073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733798    5.918300   14.198562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019629    8.137360   14.200036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300546    5.906212   14.204246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.142890   14.190610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587824    6.639434   16.289983    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297624    8.858604   16.321993    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018839    6.637579   16.319475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300047    1.458122   14.200279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583897    3.689619   14.190027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159740    4.414085   16.279521    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582378    2.189637   16.293119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163222    5.915999   14.189235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447198    8.138234   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727761    8.865021   16.291104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441831    6.637134   16.309211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157245    8.865589   16.281063    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331015    1.737393   19.496272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282774    2.602245   18.269856    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427102    2.423744   19.914979    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040845    4.566493   19.658850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205663    4.439363   18.581413    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775433    4.021991   19.609593    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401539    4.938737   18.509983    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839031    1.487394   20.260291    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757666    3.091156   20.288540    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350384    6.193079   19.666321    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352104    7.082423   18.551037    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105906    6.823434   20.088589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044414    9.026406   19.669251    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203148    8.965195   18.576907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786494    8.479308   19.691343    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402267    9.316396   18.510780    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669864    5.888515   20.060052    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600367    7.606037   20.070719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445681    2.571392   19.342245    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053913    4.493416   19.587478    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328612    0.416631   19.531752    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337706    2.308794   20.591631    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478248    7.029357   19.564100    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054778    8.937390   19.585840    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338040    4.852047   19.527390    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103941    6.756331   20.448926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:31  -6.19   +inf  -269.793838    2             
iter:   2  18:04:37  -5.98  -3.99  -269.793884    2             
iter:   3  18:05:42  -6.78  -4.13  -269.793651    2             
iter:   4  18:06:48  -7.50  -4.77  -269.793659    2             

Converged after 4 iterations.

Dipole moment: (45.885598, -9.011149, 0.811527) |e|*Ang

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

Kinetic:       -620.283252
Potential:     +464.540154
External:        +0.000000
XC:            -124.724307
Entropy (-ST):   -0.521956
Local:          +10.934723
--------------------------
Free energy:   -270.054637
Extrapolated:  -269.793659

Fermi level: -1.65475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93700    0.23597
  0   296     -1.91776    0.23319
  0   297     -1.75937    0.18501
  0   298     -1.37722    0.01467

  1   295     -1.97833    0.24054
  1   296     -1.95367    0.23802
  1   297     -1.87874    0.22594
  1   298     -1.74834    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00130    0.03498
  1 Cu    0.00118    0.00058    0.04213
  2 Cu    0.00182    0.00041    0.04292
  3 Cu    0.00139    0.00090    0.04532
  4 Cu    0.01054   -0.01388   -0.02914
  5 Cu    0.01148   -0.00676   -0.02397
  6 Cu   -0.01135   -0.02029   -0.02462
  7 Cu   -0.00494   -0.01616   -0.01525
  8 Cu    0.01265   -0.00706   -0.01538
  9 Cu    0.00274    0.00226    0.00459
 10 Cu   -0.00442   -0.00100    0.00046
 11 Cu   -0.00368    0.00178   -0.00094
 12 Cu   -0.00451    0.00831   -0.01136
 13 Cu    0.00147    0.00385    0.00059
 14 Cu    0.00157   -0.00220    0.01797
 15 Cu   -0.00935    0.00095    0.01533
 16 Cu   -0.00091   -0.00016    0.04790
 17 Cu   -0.00037    0.00170    0.03565
 18 Cu    0.00154    0.00196    0.03622
 19 Cu   -0.00145    0.00098    0.04441
 20 Cu   -0.00920   -0.02653   -0.02035
 21 Cu   -0.00068   -0.01538   -0.00656
 22 Cu   -0.01219   -0.00234   -0.03773
 23 Cu   -0.00050   -0.00198    0.00459
 24 Cu   -0.00169   -0.00108    0.00419
 25 Cu   -0.00083    0.00823   -0.00389
 26 Cu    0.00075   -0.00253    0.00591
 27 Cu    0.00000   -0.00057    0.01425
 28 Cu   -0.00006    0.00806    0.01768
 29 Cu   -0.00087    0.00537    0.00831
 30 Cu   -0.00117    0.00000    0.04744
 31 Cu   -0.00124    0.00051    0.03554
 32 Cu   -0.00744   -0.00513   -0.03756
 33 Cu   -0.00246   -0.00996   -0.05416
 34 Cu   -0.00783   -0.00382   -0.00754
 35 Cu   -0.00033    0.00674   -0.00119
 36 Cu   -0.00650   -0.00058    0.01492
 37 Cu    0.01602   -0.01601   -0.10189
 38 Cu    0.00131    0.00162    0.04242
 39 Cu    0.00310    0.00086    0.04586
 40 Cu   -0.00498   -0.00799   -0.05020
 41 Cu    0.00937   -0.01259   -0.03431
 42 Cu    0.01128   -0.01083   -0.03056
 43 Cu    0.00116    0.00277    0.00150
 44 Cu    0.00072   -0.00097    0.00713
 45 Cu    0.00090    0.00389    0.01773
 46 Cu   -0.00141   -0.00008    0.00957
 47 Cu    0.00023    0.00395    0.01946
 48 H     0.00074   -0.05977   -0.05915
 49 H     0.03018   -0.02342    0.52742
 50 H    -0.23629   -0.06290    0.06095
 51 H     0.01504   -0.02259    0.00363
 52 H     0.00765   -0.01718   -0.00374
 53 H     0.02592    0.01964   -0.00701
 54 H     0.01192    0.00788   -0.01109
 55 H     0.08076    0.00479   -0.03639
 56 H     0.05696    0.03608   -0.04720
 57 H    -0.00078    0.01268   -0.00233
 58 H    -0.00173    0.00577   -0.00893
 59 H     0.01567   -0.00126   -0.02154
 60 H     0.01531    0.03007    0.00359
 61 H     0.00244    0.01095   -0.01225
 62 H    -0.02129    0.01249   -0.00830
 63 H     0.01406   -0.00618   -0.01590
 64 H     0.00774    0.00034   -0.01103
 65 H     0.00934   -0.00975   -0.00109
 66 O    -0.06474   -0.07073   -0.06577
 67 O     0.02258   -0.05985   -0.00087
 68 O    -0.02177    0.03321   -0.00978
 69 O     0.11575   -0.02713   -0.08816
 70 O    -0.01459    0.00898   -0.00364
 71 O     0.02172    0.04012    0.00827
 72 O     0.01766    0.01117   -0.00439
 73 O     0.00681    0.00149   -0.00599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161219    1.465872   14.191831    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447351    3.684319   14.189919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736229    1.466239   14.200737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020981    3.684574   14.202830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300513    4.403805   16.333896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018680    2.186302   16.329990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728892    4.415243   16.288757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445003    2.183882   16.306076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733798    5.918299   14.198561    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019629    8.137359   14.200035    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300547    5.906212   14.204246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.142890   14.190612    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587825    6.639434   16.289983    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297624    8.858602   16.321994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018840    6.637579   16.319474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300047    1.458120   14.200275    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583898    3.689621   14.190022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159740    4.414085   16.279522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582380    2.189638   16.293111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163223    5.915999   14.189236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447198    8.138233   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727761    8.865019   16.291103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441832    6.637134   16.309210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157245    8.865587   16.281062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331016    1.737395   19.496272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282808    2.602253   18.269835    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427107    2.423742   19.914979    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040844    4.566489   19.658853    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205651    4.439366   18.581412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775432    4.021988   19.609588    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401544    4.938742   18.509987    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839054    1.487410   20.260281    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757658    3.091167   20.288517    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350391    6.193080   19.666324    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352104    7.082424   18.551044    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105905    6.823428   20.088589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044414    9.026413   19.669250    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203138    8.965178   18.576892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786484    8.479307   19.691346    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402270    9.316385   18.510779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669863    5.888507   20.060048    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600368    7.606031   20.070721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445695    2.571391   19.342235    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053919    4.493393   19.587460    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328623    0.416634   19.531743    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337712    2.308745   20.591612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478242    7.029360   19.564097    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054788    8.937388   19.585833    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338044    4.852054   19.527384    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103939    6.756333   20.448924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:40  -5.78   +inf  -269.794783    2             
iter:   2  18:10:45  -5.39  -3.70  -269.794308    2             
iter:   3  18:11:50  -6.25  -3.83  -269.793678    2             
iter:   4  18:12:56  -7.10  -4.59  -269.793665    2             
iter:   5  18:14:01  -7.96  -4.99  -269.793654    2             

Converged after 5 iterations.

Dipole moment: (45.885679, -9.010847, 0.811420) |e|*Ang

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

Kinetic:       -620.159176
Potential:     +464.428442
External:        +0.000000
XC:            -124.736690
Entropy (-ST):   -0.521962
Local:          +10.934751
--------------------------
Free energy:   -270.054635
Extrapolated:  -269.793654

Fermi level: -1.65470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93695    0.23597
  0   296     -1.91768    0.23319
  0   297     -1.75930    0.18501
  0   298     -1.37716    0.01467

  1   295     -1.97831    0.24054
  1   296     -1.95361    0.23802
  1   297     -1.87874    0.22596
  1   298     -1.74829    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00116    0.03515
  1 Cu    0.00120    0.00068    0.04213
  2 Cu    0.00174    0.00052    0.04308
  3 Cu    0.00133    0.00104    0.04533
  4 Cu    0.01048   -0.01377   -0.02927
  5 Cu    0.01147   -0.00683   -0.02404
  6 Cu   -0.01137   -0.02019   -0.02491
  7 Cu   -0.00495   -0.01623   -0.01534
  8 Cu    0.01293   -0.00739   -0.01554
  9 Cu    0.00311    0.00269    0.00476
 10 Cu   -0.00443   -0.00115    0.00080
 11 Cu   -0.00410    0.00219   -0.00061
 12 Cu   -0.00614    0.00954   -0.01010
 13 Cu    0.00044    0.00398    0.00234
 14 Cu    0.00183   -0.00149    0.02074
 15 Cu   -0.00813    0.00114    0.01659
 16 Cu   -0.00083   -0.00031    0.04805
 17 Cu   -0.00033    0.00164    0.03588
 18 Cu    0.00148    0.00177    0.03635
 19 Cu   -0.00137    0.00090    0.04469
 20 Cu   -0.00912   -0.02662   -0.02025
 21 Cu   -0.00072   -0.01531   -0.00649
 22 Cu   -0.01210   -0.00219   -0.03773
 23 Cu   -0.00053   -0.00190    0.00522
 24 Cu   -0.00179   -0.00145    0.00470
 25 Cu   -0.00106    0.00855   -0.00352
 26 Cu    0.00073   -0.00295    0.00614
 27 Cu   -0.00034   -0.00000    0.01583
 28 Cu   -0.00046    0.00708    0.01950
 29 Cu   -0.00119    0.00501    0.01037
 30 Cu   -0.00107    0.00012    0.04759
 31 Cu   -0.00121    0.00057    0.03560
 32 Cu   -0.00742   -0.00528   -0.03780
 33 Cu   -0.00240   -0.00982   -0.05446
 34 Cu   -0.00811   -0.00419   -0.00761
 35 Cu   -0.00031    0.00720   -0.00161
 36 Cu   -0.00518    0.00055    0.01571
 37 Cu    0.01586   -0.01690   -0.10168
 38 Cu    0.00128    0.00148    0.04260
 39 Cu    0.00298    0.00073    0.04619
 40 Cu   -0.00502   -0.00812   -0.05003
 41 Cu    0.00933   -0.01273   -0.03402
 42 Cu    0.01122   -0.01077   -0.03038
 43 Cu    0.00140    0.00306    0.00166
 44 Cu    0.00084   -0.00134    0.00745
 45 Cu    0.00126    0.00350    0.01896
 46 Cu   -0.00075   -0.00059    0.01106
 47 Cu    0.00024    0.00311    0.02049
 48 H     0.00109   -0.06035   -0.05906
 49 H     0.03006   -0.02348    0.52711
 50 H    -0.23726   -0.06301    0.06142
 51 H     0.01640   -0.02272    0.00346
 52 H     0.00756   -0.01716   -0.00392
 53 H     0.02630    0.02015   -0.00702
 54 H     0.01211    0.00802   -0.01160
 55 H     0.07988    0.00342   -0.03720
 56 H     0.05844    0.03443   -0.04656
 57 H    -0.00117    0.01335   -0.00241
 58 H    -0.00181    0.00582   -0.00917
 59 H     0.01605   -0.00120   -0.02184
 60 H     0.01566    0.02997    0.00350
 61 H     0.00250    0.01084   -0.01241
 62 H    -0.02114    0.01272   -0.00838
 63 H     0.01408   -0.00639   -0.01652
 64 H     0.00768    0.00015   -0.01121
 65 H     0.00910   -0.00935   -0.00151
 66 O    -0.06357   -0.07101   -0.06511
 67 O     0.02138   -0.05891    0.00113
 68 O    -0.02380    0.03147   -0.00856
 69 O     0.11865   -0.01881   -0.08826
 70 O    -0.01440    0.00847   -0.00264
 71 O     0.02086    0.03986    0.00794
 72 O     0.01698    0.01004   -0.00380
 73 O     0.00682    0.00092   -0.00650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161222    1.465870   14.191825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447351    3.684321   14.189919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736228    1.466239   14.200736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020982    3.684575   14.202829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300515    4.403806   16.333896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018679    2.186301   16.329992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728893    4.415245   16.288759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445002    2.183881   16.306079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733798    5.918299   14.198559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019628    8.137356   14.200035    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300547    5.906213   14.204245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583170    8.142889   14.190614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587827    6.639433   16.289984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297624    8.858599   16.321997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018840    6.637579   16.319474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300045    1.458117   14.200270    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583899    3.689624   14.190014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159741    4.414086   16.279524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582383    2.189638   16.293099    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163224    5.915999   14.189236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447199    8.138231   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727761    8.865017   16.291101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441833    6.637134   16.309207    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157246    8.865584   16.281062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331018    1.737398   19.496271    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282858    2.602266   18.269805    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427114    2.423740   19.914980    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040844    4.566483   19.658857    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205634    4.439369   18.581410    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775432    4.021984   19.609579    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401552    4.938751   18.509993    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839087    1.487432   20.260265    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757646    3.091181   20.288483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350401    6.193081   19.666328    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352105    7.082424   18.551054    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105904    6.823419   20.088590    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044413    9.026425   19.669249    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203121    8.965152   18.576869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786469    8.479306   19.691349    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402275    9.316369   18.510777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669861    5.888497   20.060041    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600370    7.606022   20.070722    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445718    2.571389   19.342220    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053927    4.493359   19.587434    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328640    0.416638   19.531730    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337721    2.308673   20.591582    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478232    7.029366   19.564094    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054803    8.937385   19.585823    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338051    4.852065   19.527374    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103937    6.756336   20.448922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:57  -6.01   +inf  -269.794294    2             
iter:   2  18:18:02  -5.66  -3.86  -269.793991    2             
iter:   3  18:19:08  -6.56  -3.95  -269.793670    2             
iter:   4  18:20:13  -7.38  -5.06  -269.793662    2             
iter:   5  18:21:18  -8.20  -5.24  -269.793656    2             

Converged after 5 iterations.

Dipole moment: (45.886035, -9.009600, 0.811070) |e|*Ang

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

Kinetic:       -620.212431
Potential:     +464.476529
External:        +0.000000
XC:            -124.731425
Entropy (-ST):   -0.521951
Local:          +10.934647
--------------------------
Free energy:   -270.054631
Extrapolated:  -269.793656

Fermi level: -1.65479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93706    0.23597
  0   296     -1.91778    0.23319
  0   297     -1.75940    0.18501
  0   298     -1.37727    0.01467

  1   295     -1.97841    0.24054
  1   296     -1.95371    0.23802
  1   297     -1.87889    0.22597
  1   298     -1.74840    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00120   -0.00104    0.03563
  1 Cu    0.00112    0.00070    0.04254
  2 Cu    0.00178    0.00061    0.04355
  3 Cu    0.00141    0.00109    0.04576
  4 Cu    0.01047   -0.01378   -0.02902
  5 Cu    0.01149   -0.00680   -0.02377
  6 Cu   -0.01144   -0.02027   -0.02458
  7 Cu   -0.00495   -0.01620   -0.01505
  8 Cu    0.01274   -0.00727   -0.01499
  9 Cu    0.00297    0.00254    0.00508
 10 Cu   -0.00439   -0.00115    0.00109
 11 Cu   -0.00395    0.00205   -0.00028
 12 Cu   -0.00529    0.00901   -0.00964
 13 Cu    0.00099    0.00390    0.00259
 14 Cu    0.00174   -0.00182    0.02055
 15 Cu   -0.00876    0.00105    0.01704
 16 Cu   -0.00092   -0.00041    0.04844
 17 Cu   -0.00030    0.00164    0.03632
 18 Cu    0.00144    0.00171    0.03680
 19 Cu   -0.00145    0.00088    0.04515
 20 Cu   -0.00917   -0.02653   -0.01988
 21 Cu   -0.00083   -0.01533   -0.00618
 22 Cu   -0.01207   -0.00221   -0.03740
 23 Cu   -0.00051   -0.00193    0.00528
 24 Cu   -0.00169   -0.00134    0.00488
 25 Cu   -0.00096    0.00850   -0.00325
 26 Cu    0.00070   -0.00283    0.00644
 27 Cu   -0.00022   -0.00031    0.01619
 28 Cu   -0.00024    0.00760    0.01960
 29 Cu   -0.00099    0.00520    0.01035
 30 Cu   -0.00113    0.00023    0.04807
 31 Cu   -0.00121    0.00058    0.03598
 32 Cu   -0.00744   -0.00527   -0.03740
 33 Cu   -0.00229   -0.00986   -0.05412
 34 Cu   -0.00795   -0.00407   -0.00706
 35 Cu   -0.00030    0.00700   -0.00079
 36 Cu   -0.00590    0.00003    0.01643
 37 Cu    0.01589   -0.01645   -0.10055
 38 Cu    0.00141    0.00142    0.04297
 39 Cu    0.00304    0.00069    0.04663
 40 Cu   -0.00497   -0.00806   -0.04967
 41 Cu    0.00932   -0.01271   -0.03374
 42 Cu    0.01130   -0.01081   -0.03016
 43 Cu    0.00128    0.00299    0.00200
 44 Cu    0.00077   -0.00123    0.00768
 45 Cu    0.00112    0.00364    0.01943
 46 Cu   -0.00111   -0.00030    0.01128
 47 Cu    0.00020    0.00352    0.02103
 48 H     0.00123   -0.06033   -0.05914
 49 H     0.03021   -0.02349    0.52760
 50 H    -0.23675   -0.06332    0.06096
 51 H     0.01620   -0.02281    0.00342
 52 H     0.00779   -0.01733   -0.00520
 53 H     0.02656    0.02050   -0.00714
 54 H     0.01207    0.00804   -0.01194
 55 H     0.07847    0.00057   -0.03832
 56 H     0.05953    0.03257   -0.04612
 57 H    -0.00131    0.01355   -0.00247
 58 H    -0.00189    0.00584   -0.00959
 59 H     0.01584   -0.00111   -0.02175
 60 H     0.01632    0.02996    0.00350
 61 H     0.00247    0.01081   -0.01190
 62 H    -0.02058    0.01357   -0.00854
 63 H     0.01414   -0.00628   -0.01660
 64 H     0.00802    0.00084   -0.01092
 65 H     0.00902   -0.00907   -0.00155
 66 O    -0.06407   -0.07040   -0.06623
 67 O     0.02114   -0.05942    0.00104
 68 O    -0.02351    0.03132   -0.00905
 69 O     0.11799   -0.01727   -0.08829
 70 O    -0.01405    0.00824   -0.00323
 71 O     0.02041    0.03985    0.00737
 72 O     0.01714    0.01005   -0.00413
 73 O     0.00672    0.00013   -0.00644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161226    1.465868   14.191818    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447350    3.684323   14.189919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736227    1.466240   14.200735    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020983    3.684576   14.202827    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300517    4.403807   16.333897    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018677    2.186301   16.329995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728894    4.415247   16.288761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445002    2.183880   16.306084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733798    5.918298   14.198557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019627    8.137353   14.200034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300548    5.906214   14.204244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583171    8.142888   14.190618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587829    6.639432   16.289985    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297625    8.858594   16.322001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018840    6.637579   16.319474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300043    1.458114   14.200262    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583901    3.689627   14.190004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159742    4.414086   16.279528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582387    2.189639   16.293083    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163226    5.916000   14.189236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447200    8.138229   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727761    8.865014   16.291100    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441835    6.637134   16.309205    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157248    8.865579   16.281062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331021    1.737402   19.496271    ( 0.0000,  0.0000,  0.0000)
  49 H      7.282926    2.602284   18.269764    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427124    2.423737   19.914980    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040844    4.566476   19.658863    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205612    4.439374   18.581406    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775431    4.021978   19.609568    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401562    4.938763   18.510000    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839129    1.487459   20.260242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757631    3.091198   20.288438    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350414    6.193084   19.666334    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352107    7.082425   18.551067    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105903    6.823407   20.088591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044412    9.026441   19.669248    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203100    8.965118   18.576840    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786449    8.479306   19.691354    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402281    9.316347   18.510775    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669858    5.888483   20.060031    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600372    7.606010   20.070725    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445747    2.571389   19.342199    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053939    4.493313   19.587400    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328661    0.416643   19.531712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337733    2.308580   20.591543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478220    7.029373   19.564090    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054820    8.937380   19.585808    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338060    4.852080   19.527360    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103933    6.756339   20.448918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:07  -6.93   +inf  -269.793728    2             
iter:   2  18:24:13  -6.67  -4.37  -269.793665    2             
iter:   3  18:25:18  -7.60  -4.42  -269.793648    2             

Converged after 3 iterations.

Dipole moment: (45.886582, -9.008418, 0.811271) |e|*Ang

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

Kinetic:       -620.147290
Potential:     +464.417690
External:        +0.000000
XC:            -124.737639
Entropy (-ST):   -0.521957
Local:          +10.934569
--------------------------
Free energy:   -270.054627
Extrapolated:  -269.793648

Fermi level: -1.65471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93698    0.23597
  0   296     -1.91769    0.23319
  0   297     -1.75933    0.18501
  0   298     -1.37718    0.01467

  1   295     -1.97834    0.24054
  1   296     -1.95363    0.23802
  1   297     -1.87881    0.22597
  1   298     -1.74831    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00007    0.03528
  1 Cu    0.00065    0.00116    0.04156
  2 Cu    0.00200    0.00148    0.04321
  3 Cu    0.00163    0.00170    0.04487
  4 Cu    0.01006   -0.01354   -0.02977
  5 Cu    0.01156   -0.00664   -0.02388
  6 Cu   -0.01165   -0.02028   -0.02525
  7 Cu   -0.00524   -0.01608   -0.01517
  8 Cu    0.01291   -0.00802   -0.01481
  9 Cu    0.00319    0.00328    0.00514
 10 Cu   -0.00452   -0.00161    0.00141
 11 Cu   -0.00448    0.00268    0.00007
 12 Cu   -0.00613    0.01002   -0.00956
 13 Cu    0.00051    0.00369    0.00306
 14 Cu    0.00181   -0.00120    0.02107
 15 Cu   -0.00813    0.00095    0.01715
 16 Cu   -0.00110   -0.00135    0.04780
 17 Cu    0.00006    0.00128    0.03622
 18 Cu    0.00100    0.00071    0.03623
 19 Cu   -0.00182    0.00043    0.04507
 20 Cu   -0.00911   -0.02653   -0.01889
 21 Cu   -0.00147   -0.01546   -0.00592
 22 Cu   -0.01153   -0.00215   -0.03711
 23 Cu   -0.00079   -0.00153    0.00572
 24 Cu   -0.00160   -0.00192    0.00554
 25 Cu   -0.00097    0.00933   -0.00260
 26 Cu    0.00080   -0.00344    0.00715
 27 Cu   -0.00043    0.00046    0.01585
 28 Cu   -0.00021    0.00671    0.01966
 29 Cu   -0.00092    0.00531    0.01041
 30 Cu   -0.00117    0.00118    0.04764
 31 Cu   -0.00096    0.00096    0.03504
 32 Cu   -0.00721   -0.00533   -0.03742
 33 Cu   -0.00168   -0.00964   -0.05483
 34 Cu   -0.00799   -0.00492   -0.00666
 35 Cu   -0.00000    0.00767   -0.00078
 36 Cu   -0.00515    0.00100    0.01605
 37 Cu    0.01577   -0.01733   -0.10100
 38 Cu    0.00203    0.00056    0.04243
 39 Cu    0.00305    0.00008    0.04670
 40 Cu   -0.00467   -0.00828   -0.04871
 41 Cu    0.00896   -0.01298   -0.03288
 42 Cu    0.01139   -0.01096   -0.02988
 43 Cu    0.00156    0.00367    0.00231
 44 Cu    0.00058   -0.00192    0.00801
 45 Cu    0.00141    0.00313    0.01940
 46 Cu   -0.00097   -0.00038    0.01095
 47 Cu   -0.00013    0.00267    0.02065
 48 H     0.00171   -0.06089   -0.05912
 49 H     0.03022   -0.02354    0.52728
 50 H    -0.23743   -0.06377    0.06116
 51 H     0.01734   -0.02300    0.00319
 52 H     0.00791   -0.01743   -0.00605
 53 H     0.02700    0.02110   -0.00726
 54 H     0.01225    0.00826   -0.01275
 55 H     0.07710   -0.00225   -0.03955
 56 H     0.06137    0.02986   -0.04544
 57 H    -0.00172    0.01424   -0.00264
 58 H    -0.00203    0.00595   -0.01016
 59 H     0.01611   -0.00097   -0.02198
 60 H     0.01694    0.02988    0.00338
 61 H     0.00252    0.01065   -0.01196
 62 H    -0.02019    0.01415   -0.00877
 63 H     0.01425   -0.00638   -0.01742
 64 H     0.00811    0.00095   -0.01098
 65 H     0.00878   -0.00857   -0.00190
 66 O    -0.06266   -0.07023   -0.06480
 67 O     0.02107   -0.05927    0.00252
 68 O    -0.02417    0.03037   -0.00843
 69 O     0.12000   -0.01368   -0.08873
 70 O    -0.01392    0.00840   -0.00266
 71 O     0.01917    0.03890    0.00699
 72 O     0.01686    0.00980   -0.00375
 73 O     0.00662   -0.00009   -0.00660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161230    1.465865   14.191810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447350    3.684327   14.189920    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736225    1.466240   14.200734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020985    3.684578   14.202826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300519    4.403809   16.333899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018675    2.186300   16.329999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728895    4.415250   16.288764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445001    2.183879   16.306090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733797    5.918297   14.198555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019626    8.137349   14.200033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300550    5.906217   14.204244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583173    8.142887   14.190623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587832    6.639431   16.289986    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297625    8.858588   16.322007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018841    6.637579   16.319474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300041    1.458108   14.200254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583904    3.689632   14.189992    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159743    4.414088   16.279532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582391    2.189639   16.293064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163228    5.916001   14.189237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447200    8.138225   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727762    8.865010   16.291099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441837    6.637134   16.309202    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157249    8.865573   16.281061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331026    1.737407   19.496270    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283010    2.602306   18.269711    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427136    2.423732   19.914980    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040845    4.566466   19.658870    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205584    4.439380   18.581398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775431    4.021972   19.609553    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401576    4.938778   18.510008    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839179    1.487487   20.260212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757616    3.091214   20.288383    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350430    6.193088   19.666341    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352108    7.082426   18.551082    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105902    6.823392   20.088591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044413    9.026460   19.669246    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203072    8.965074   18.576804    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786424    8.479306   19.691359    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402290    9.316319   18.510771    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669855    5.888466   20.060020    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600374    7.605997   20.070727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445786    2.571389   19.342175    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053954    4.493255   19.587359    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328688    0.416648   19.531690    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337751    2.308468   20.591494    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478204    7.029382   19.564084    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054841    8.937373   19.585788    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338071    4.852099   19.527344    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103928    6.756341   20.448914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:29:01  -6.30   +inf  -269.793774    2             
iter:   2  18:30:06  -6.66  -4.32  -269.793679    2             
iter:   3  18:31:11  -7.31  -4.44  -269.793659    1             
iter:   4  18:32:16  -7.06  -4.92  -269.793645    2             
iter:   5  18:33:22  -8.52  -5.42  -269.793642    2             

Converged after 5 iterations.

Dipole moment: (45.886997, -9.006208, 0.811266) |e|*Ang

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

Kinetic:       -620.203525
Potential:     +464.468538
External:        +0.000000
XC:            -124.732252
Entropy (-ST):   -0.521950
Local:          +10.934572
--------------------------
Free energy:   -270.054618
Extrapolated:  -269.793642

Fermi level: -1.65466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93693    0.23597
  0   296     -1.91765    0.23319
  0   297     -1.75928    0.18501
  0   298     -1.37714    0.01467

  1   295     -1.97828    0.24054
  1   296     -1.95358    0.23802
  1   297     -1.87876    0.22597
  1   298     -1.74827    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00074    0.03564
  1 Cu    0.00099    0.00081    0.04237
  2 Cu    0.00184    0.00088    0.04357
  3 Cu    0.00150    0.00125    0.04562
  4 Cu    0.01039   -0.01372   -0.02914
  5 Cu    0.01154   -0.00676   -0.02376
  6 Cu   -0.01155   -0.02032   -0.02469
  7 Cu   -0.00502   -0.01618   -0.01501
  8 Cu    0.01267   -0.00737   -0.01479
  9 Cu    0.00299    0.00262    0.00508
 10 Cu   -0.00437   -0.00120    0.00115
 11 Cu   -0.00400    0.00210   -0.00016
 12 Cu   -0.00530    0.00900   -0.00977
 13 Cu    0.00109    0.00387    0.00245
 14 Cu    0.00174   -0.00185    0.02021
 15 Cu   -0.00876    0.00105    0.01688
 16 Cu   -0.00101   -0.00070    0.04835
 17 Cu   -0.00022    0.00157    0.03641
 18 Cu    0.00133    0.00141    0.03674
 19 Cu   -0.00155    0.00078    0.04524
 20 Cu   -0.00916   -0.02648   -0.01948
 21 Cu   -0.00104   -0.01538   -0.00601
 22 Cu   -0.01193   -0.00217   -0.03725
 23 Cu   -0.00053   -0.00187    0.00522
 24 Cu   -0.00157   -0.00137    0.00491
 25 Cu   -0.00094    0.00864   -0.00315
 26 Cu    0.00065   -0.00290    0.00647
 27 Cu   -0.00028   -0.00022    0.01584
 28 Cu   -0.00014    0.00767    0.01933
 29 Cu   -0.00085    0.00519    0.01011
 30 Cu   -0.00116    0.00051    0.04804
 31 Cu   -0.00117    0.00066    0.03578
 32 Cu   -0.00742   -0.00531   -0.03731
 33 Cu   -0.00209   -0.00983   -0.05425
 34 Cu   -0.00790   -0.00419   -0.00678
 35 Cu   -0.00028    0.00704   -0.00052
 36 Cu   -0.00592    0.00002    0.01616
 37 Cu    0.01578   -0.01657   -0.10055
 38 Cu    0.00161    0.00117    0.04289
 39 Cu    0.00306    0.00055    0.04675
 40 Cu   -0.00491   -0.00809   -0.04937
 41 Cu    0.00926   -0.01277   -0.03347
 42 Cu    0.01136   -0.01086   -0.03002
 43 Cu    0.00127    0.00310    0.00198
 44 Cu    0.00069   -0.00132    0.00763
 45 Cu    0.00121    0.00370    0.01921
 46 Cu   -0.00118   -0.00036    0.01102
 47 Cu   -0.00001    0.00356    0.02071
 48 H     0.00193   -0.06088   -0.05927
 49 H     0.03020   -0.02359    0.52797
 50 H    -0.23665   -0.06389    0.06040
 51 H     0.01726   -0.02311    0.00325
 52 H     0.00830   -0.01768   -0.00805
 53 H     0.02745    0.02176   -0.00735
 54 H     0.01217    0.00822   -0.01344
 55 H     0.07458   -0.00652   -0.04133
 56 H     0.06339    0.02716   -0.04432
 57 H    -0.00203    0.01460   -0.00266
 58 H    -0.00212    0.00595   -0.01097
 59 H     0.01585   -0.00089   -0.02184
 60 H     0.01790    0.02971    0.00337
 61 H     0.00249    0.01070   -0.01130
 62 H    -0.01922    0.01544   -0.00893
 63 H     0.01427   -0.00622   -0.01770
 64 H     0.00859    0.00189   -0.01047
 65 H     0.00852   -0.00811   -0.00209
 66 O    -0.06474   -0.06922   -0.06568
 67 O     0.01962   -0.05896    0.00520
 68 O    -0.02520    0.02888   -0.00715
 69 O     0.11882   -0.00241   -0.08711
 70 O    -0.01284    0.00710   -0.00136
 71 O     0.01815    0.03936    0.00689
 72 O     0.01625    0.00859   -0.00213
 73 O     0.00655   -0.00241   -0.00639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161236    1.465861   14.191800    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447350    3.684331   14.189921    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736224    1.466241   14.200733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020986    3.684580   14.202825    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300523    4.403812   16.333901    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018673    2.186299   16.330003    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728896    4.415254   16.288767    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445001    2.183877   16.306098    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733797    5.918296   14.198552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019624    8.137344   14.200033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300551    5.906219   14.204243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583174    8.142885   14.190629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587835    6.639429   16.289987    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297625    8.858581   16.322013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018842    6.637578   16.319475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300038    1.458102   14.200243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583906    3.689638   14.189977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159744    4.414089   16.279537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582397    2.189640   16.293041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163230    5.916001   14.189238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447201    8.138221   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727762    8.865005   16.291098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441840    6.637134   16.309198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157251    8.865567   16.281061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331032    1.737412   19.496268    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283113    2.602333   18.269648    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427152    2.423726   19.914980    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040847    4.566454   19.658878    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205551    4.439387   18.581386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775432    4.021967   19.609535    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401592    4.938797   18.510016    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839235    1.487511   20.260171    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757603    3.091226   20.288318    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350448    6.193094   19.666348    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352109    7.082427   18.551099    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105900    6.823374   20.088592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044416    9.026483   19.669244    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203039    8.965021   18.576761    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786397    8.479310   19.691365    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402300    9.316286   18.510765    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669853    5.888447   20.060006    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600376    7.605981   20.070729    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445832    2.571391   19.342145    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053971    4.493184   19.587313    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328720    0.416652   19.531665    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337772    2.308349   20.591435    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478187    7.029393   19.564079    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054863    8.937363   19.585763    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338083    4.852120   19.527326    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103922    6.756341   20.448909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:06  -6.80   +inf  -269.793733    2             
iter:   2  18:36:11  -6.51  -4.28  -269.793657    2             
iter:   3  18:37:17  -7.42  -4.35  -269.793629    2             

Converged after 3 iterations.

Dipole moment: (45.887604, -9.004137, 0.811138) |e|*Ang

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

Kinetic:       -620.174943
Potential:     +464.442601
External:        +0.000000
XC:            -124.734700
Entropy (-ST):   -0.521953
Local:          +10.934389
--------------------------
Free energy:   -270.054606
Extrapolated:  -269.793629

Fermi level: -1.65470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93700    0.23598
  0   296     -1.91769    0.23319
  0   297     -1.75931    0.18501
  0   298     -1.37718    0.01467

  1   295     -1.97835    0.24055
  1   296     -1.95363    0.23802
  1   297     -1.87883    0.22597
  1   298     -1.74831    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00113   -0.00115    0.03556
  1 Cu    0.00120    0.00072    0.04252
  2 Cu    0.00177    0.00053    0.04349
  3 Cu    0.00128    0.00107    0.04570
  4 Cu    0.01042   -0.01376   -0.02883
  5 Cu    0.01145   -0.00687   -0.02359
  6 Cu   -0.01130   -0.02014   -0.02452
  7 Cu   -0.00500   -0.01627   -0.01492
  8 Cu    0.01297   -0.00747   -0.01486
  9 Cu    0.00315    0.00274    0.00551
 10 Cu   -0.00450   -0.00134    0.00156
 11 Cu   -0.00421    0.00230    0.00010
 12 Cu   -0.00623    0.00989   -0.00906
 13 Cu    0.00022    0.00390    0.00332
 14 Cu    0.00174   -0.00125    0.02185
 15 Cu   -0.00796    0.00113    0.01755
 16 Cu   -0.00078   -0.00030    0.04845
 17 Cu   -0.00029    0.00160    0.03625
 18 Cu    0.00144    0.00182    0.03675
 19 Cu   -0.00137    0.00087    0.04507
 20 Cu   -0.00910   -0.02666   -0.01977
 21 Cu   -0.00067   -0.01527   -0.00603
 22 Cu   -0.01207   -0.00220   -0.03737
 23 Cu   -0.00056   -0.00182    0.00633
 24 Cu   -0.00190   -0.00153    0.00571
 25 Cu   -0.00112    0.00864   -0.00262
 26 Cu    0.00079   -0.00309    0.00700
 27 Cu   -0.00032    0.00009    0.01712
 28 Cu   -0.00057    0.00680    0.02043
 29 Cu   -0.00139    0.00511    0.01153
 30 Cu   -0.00104    0.00012    0.04799
 31 Cu   -0.00116    0.00062    0.03605
 32 Cu   -0.00734   -0.00529   -0.03736
 33 Cu   -0.00238   -0.00978   -0.05405
 34 Cu   -0.00807   -0.00420   -0.00691
 35 Cu   -0.00025    0.00722   -0.00095
 36 Cu   -0.00502    0.00084    0.01678
 37 Cu    0.01583   -0.01699   -0.10047
 38 Cu    0.00127    0.00151    0.04303
 39 Cu    0.00295    0.00071    0.04656
 40 Cu   -0.00497   -0.00814   -0.04954
 41 Cu    0.00926   -0.01276   -0.03351
 42 Cu    0.01114   -0.01073   -0.02999
 43 Cu    0.00146    0.00317    0.00259
 44 Cu    0.00087   -0.00139    0.00840
 45 Cu    0.00116    0.00319    0.02017
 46 Cu   -0.00065   -0.00041    0.01224
 47 Cu    0.00046    0.00281    0.02158
 48 H     0.00259   -0.06152   -0.05924
 49 H     0.03031   -0.02362    0.52789
 50 H    -0.23746   -0.06458    0.06060
 51 H     0.01850   -0.02338    0.00289
 52 H     0.00840   -0.01782   -0.00914
 53 H     0.02802    0.02248   -0.00754
 54 H     0.01243    0.00850   -0.01434
 55 H     0.07307   -0.00995   -0.04286
 56 H     0.06548    0.02386   -0.04366
 57 H    -0.00249    0.01543   -0.00289
 58 H    -0.00229    0.00606   -0.01154
 59 H     0.01608   -0.00068   -0.02210
 60 H     0.01856    0.02966    0.00325
 61 H     0.00253    0.01047   -0.01135
 62 H    -0.01872    0.01618   -0.00922
 63 H     0.01448   -0.00633   -0.01853
 64 H     0.00875    0.00217   -0.01053
 65 H     0.00828   -0.00755   -0.00248
 66 O    -0.06238   -0.06898   -0.06477
 67 O     0.01925   -0.05910    0.00567
 68 O    -0.02565    0.02808   -0.00727
 69 O     0.12146   -0.00042   -0.08857
 70 O    -0.01280    0.00743   -0.00174
 71 O     0.01678    0.03830    0.00615
 72 O     0.01619    0.00852   -0.00271
 73 O     0.00643   -0.00239   -0.00671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161243    1.465856   14.191789    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447349    3.684336   14.189922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736222    1.466241   14.200732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020988    3.684583   14.202823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300526    4.403815   16.333905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018670    2.186297   16.330010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728898    4.415259   16.288772    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445001    2.183876   16.306108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733797    5.918295   14.198550    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019622    8.137338   14.200033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300553    5.906222   14.204243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583177    8.142883   14.190637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587838    6.639428   16.289991    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297625    8.858573   16.322022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018843    6.637578   16.319477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300035    1.458094   14.200232    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583910    3.689644   14.189961    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159746    4.414091   16.279545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582403    2.189641   16.293016    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163233    5.916002   14.189240    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447203    8.138217   14.189652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727763    8.864999   16.291098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441843    6.637134   16.309196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157254    8.865558   16.281062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331041    1.737417   19.496267    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283234    2.602364   18.269572    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427170    2.423718   19.914978    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040852    4.566439   19.658887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205513    4.439394   18.581366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775435    4.021962   19.609513    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401611    4.938819   18.510022    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839295    1.487528   20.260119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757594    3.091231   20.288245    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350469    6.193103   19.666357    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352110    7.082429   18.551117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105898    6.823353   20.088593    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044421    9.026510   19.669241    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203000    8.964959   18.576711    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786367    8.479317   19.691371    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402312    9.316246   18.510757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669850    5.888426   20.059991    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600378    7.605965   20.070731    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445888    2.571395   19.342112    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053989    4.493100   19.587264    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328755    0.416654   19.531637    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337800    2.308226   20.591366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478168    7.029404   19.564074    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054885    8.937349   19.585731    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338097    4.852144   19.527306    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103915    6.756339   20.448902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:15  -6.46   +inf  -269.793668    2             
iter:   2  18:42:21  -7.49  -4.66  -269.793643    2             
iter:   3  18:43:26  -7.66  -4.88  -269.793621    2             

Converged after 3 iterations.

Dipole moment: (45.888496, -9.000630, 0.811837) |e|*Ang

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

Kinetic:       -620.238842
Potential:     +464.500673
External:        +0.000000
XC:            -124.728741
Entropy (-ST):   -0.521948
Local:          +10.934263
--------------------------
Free energy:   -270.054595
Extrapolated:  -269.793621

Fermi level: -1.65446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93670    0.23597
  0   296     -1.91744    0.23319
  0   297     -1.75910    0.18502
  0   298     -1.37693    0.01467

  1   295     -1.97805    0.24054
  1   296     -1.95337    0.23802
  1   297     -1.87845    0.22594
  1   298     -1.74805    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00125    0.00029    0.03526
  1 Cu    0.00046    0.00113    0.04144
  2 Cu    0.00198    0.00176    0.04319
  3 Cu    0.00197    0.00185    0.04483
  4 Cu    0.01018   -0.01353   -0.03019
  5 Cu    0.01173   -0.00659   -0.02424
  6 Cu   -0.01206   -0.02063   -0.02528
  7 Cu   -0.00515   -0.01602   -0.01545
  8 Cu    0.01216   -0.00750   -0.01464
  9 Cu    0.00283    0.00265    0.00441
 10 Cu   -0.00416   -0.00119    0.00053
 11 Cu   -0.00389    0.00201   -0.00059
 12 Cu   -0.00441    0.00784   -0.01087
 13 Cu    0.00223    0.00376    0.00149
 14 Cu    0.00178   -0.00287    0.01813
 15 Cu   -0.00961    0.00098    0.01599
 16 Cu   -0.00145   -0.00174    0.04759
 17 Cu    0.00005    0.00141    0.03627
 18 Cu    0.00093    0.00031    0.03624
 19 Cu   -0.00201    0.00045    0.04516
 20 Cu   -0.00918   -0.02616   -0.01886
 21 Cu   -0.00184   -0.01555   -0.00608
 22 Cu   -0.01145   -0.00199   -0.03702
 23 Cu   -0.00057   -0.00179    0.00377
 24 Cu   -0.00091   -0.00129    0.00396
 25 Cu   -0.00065    0.00898   -0.00371
 26 Cu    0.00042   -0.00283    0.00591
 27 Cu   -0.00048   -0.00020    0.01368
 28 Cu    0.00061    0.00885    0.01767
 29 Cu    0.00015    0.00528    0.00794
 30 Cu   -0.00137    0.00154    0.04762
 31 Cu   -0.00111    0.00084    0.03469
 32 Cu   -0.00747   -0.00544   -0.03743
 33 Cu   -0.00137   -0.00977   -0.05493
 34 Cu   -0.00758   -0.00444   -0.00634
 35 Cu   -0.00023    0.00696    0.00005
 36 Cu   -0.00692   -0.00107    0.01498
 37 Cu    0.01544   -0.01649   -0.10050
 38 Cu    0.00243    0.00027    0.04221
 39 Cu    0.00325   -0.00006    0.04677
 40 Cu   -0.00471   -0.00815   -0.04881
 41 Cu    0.00908   -0.01294   -0.03323
 42 Cu    0.01171   -0.01110   -0.03032
 43 Cu    0.00102    0.00327    0.00112
 44 Cu    0.00026   -0.00142    0.00641
 45 Cu    0.00150    0.00465    0.01768
 46 Cu   -0.00200   -0.00045    0.00893
 47 Cu   -0.00107    0.00468    0.01924
 48 H     0.00262   -0.06108   -0.05962
 49 H     0.03048   -0.02369    0.52859
 50 H    -0.23603   -0.06455    0.05933
 51 H     0.01801   -0.02361    0.00308
 52 H     0.00892   -0.01828   -0.01159
 53 H     0.02844    0.02309   -0.00771
 54 H     0.01222    0.00831   -0.01506
 55 H     0.07045   -0.01455   -0.04491
 56 H     0.06744    0.02134   -0.04275
 57 H    -0.00271    0.01561   -0.00283
 58 H    -0.00244    0.00613   -0.01275
 59 H     0.01564   -0.00065   -0.02183
 60 H     0.01964    0.02954    0.00325
 61 H     0.00250    0.01055   -0.01057
 62 H    -0.01764    0.01777   -0.00940
 63 H     0.01441   -0.00604   -0.01888
 64 H     0.00937    0.00329   -0.00984
 65 H     0.00803   -0.00711   -0.00259
 66 O    -0.06466   -0.06758   -0.06459
 67 O     0.01738   -0.05923    0.01018
 68 O    -0.02668    0.02644   -0.00460
 69 O     0.11963    0.01166   -0.08682
 70 O    -0.01141    0.00590    0.00122
 71 O     0.01582    0.03882    0.00775
 72 O     0.01567    0.00734    0.00051
 73 O     0.00644   -0.00535   -0.00616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161250    1.465850   14.191774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447348    3.684342   14.189923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736219    1.466242   14.200730    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020990    3.684585   14.202821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300533    4.403817   16.333907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018669    2.186296   16.330017    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728899    4.415262   16.288774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444999    2.183874   16.306120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733796    5.918294   14.198545    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019621    8.137331   14.200032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300556    5.906225   14.204243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583179    8.142881   14.190646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587842    6.639426   16.289991    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297627    8.858564   16.322031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018845    6.637578   16.319475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300031    1.458084   14.200218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583914    3.689652   14.189940    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159747    4.414091   16.279552    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582410    2.189642   16.292983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163235    5.916004   14.189241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447203    8.138211   14.189651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727764    8.864993   16.291095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441846    6.637133   16.309189    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157255    8.865549   16.281061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331054    1.737423   19.496264    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283389    2.602404   18.269477    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427195    2.423707   19.914973    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040859    4.566420   19.658898    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205466    4.439403   18.581334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775440    4.021959   19.609484    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401636    4.938848   18.510027    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839362    1.487533   20.260045    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757591    3.091224   20.288156    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350494    6.193116   19.666368    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352111    7.082432   18.551136    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105896    6.823327   20.088594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044433    9.026544   19.669237    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202950    8.964879   18.576649    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786332    8.479330   19.691378    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402328    9.316197   18.510743    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669849    5.888403   20.059973    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600379    7.605946   20.070732    ( 0.0000,  0.0000,  0.0000)
  66 O      7.445958    2.571404   19.342070    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054007    4.492992   19.587212    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328796    0.416650   19.531607    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337837    2.308102   20.591279    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478147    7.029415   19.564073    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054909    8.937332   19.585692    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338114    4.852171   19.527287    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103905    6.756328   20.448894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:24  -5.37   +inf  -269.795171    2             
iter:   2  18:48:29  -5.29  -3.67  -269.794471    2             
iter:   3  18:49:35  -6.13  -3.76  -269.793642    2             
iter:   4  18:50:40  -6.34  -4.64  -269.793600    2             
iter:   5  18:51:45  -7.37  -5.03  -269.793591    2             
iter:   6  18:52:51  -8.30  -5.21  -269.793591    2             

Converged after 6 iterations.

Dipole moment: (45.889485, -8.997931, 0.811392) |e|*Ang

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

Kinetic:       -620.207372
Potential:     +464.471812
External:        +0.000000
XC:            -124.731441
Entropy (-ST):   -0.521952
Local:          +10.934386
--------------------------
Free energy:   -270.054567
Extrapolated:  -269.793591

Fermi level: -1.65459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93690    0.23598
  0   296     -1.91758    0.23319
  0   297     -1.75922    0.18502
  0   298     -1.37705    0.01467

  1   295     -1.97824    0.24055
  1   296     -1.95352    0.23802
  1   297     -1.87870    0.22597
  1   298     -1.74820    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00128   -0.00083    0.03535
  1 Cu    0.00103    0.00076    0.04193
  2 Cu    0.00168    0.00074    0.04325
  3 Cu    0.00152    0.00129    0.04522
  4 Cu    0.01035   -0.01356   -0.02930
  5 Cu    0.01155   -0.00708   -0.02389
  6 Cu   -0.01165   -0.02031   -0.02493
  7 Cu   -0.00498   -0.01649   -0.01519
  8 Cu    0.01261   -0.00756   -0.01423
  9 Cu    0.00311    0.00280    0.00559
 10 Cu   -0.00431   -0.00134    0.00169
 11 Cu   -0.00415    0.00228    0.00043
 12 Cu   -0.00566    0.00905   -0.00950
 13 Cu    0.00095    0.00392    0.00286
 14 Cu    0.00177   -0.00196    0.02066
 15 Cu   -0.00847    0.00119    0.01719
 16 Cu   -0.00101   -0.00062    0.04796
 17 Cu   -0.00021    0.00167    0.03618
 18 Cu    0.00127    0.00151    0.03642
 19 Cu   -0.00150    0.00084    0.04503
 20 Cu   -0.00906   -0.02647   -0.01941
 21 Cu   -0.00114   -0.01508   -0.00602
 22 Cu   -0.01181   -0.00172   -0.03731
 23 Cu   -0.00053   -0.00179    0.00559
 24 Cu   -0.00142   -0.00154    0.00524
 25 Cu   -0.00097    0.00890   -0.00280
 26 Cu    0.00058   -0.00313    0.00662
 27 Cu   -0.00043   -0.00005    0.01590
 28 Cu   -0.00011    0.00774    0.01949
 29 Cu   -0.00082    0.00503    0.01037
 30 Cu   -0.00111    0.00046    0.04769
 31 Cu   -0.00123    0.00056    0.03529
 32 Cu   -0.00747   -0.00574   -0.03748
 33 Cu   -0.00196   -0.00969   -0.05444
 34 Cu   -0.00788   -0.00437   -0.00610
 35 Cu   -0.00027    0.00718    0.00006
 36 Cu   -0.00565    0.00000    0.01623
 37 Cu    0.01559   -0.01681   -0.10001
 38 Cu    0.00168    0.00129    0.04254
 39 Cu    0.00298    0.00053    0.04660
 40 Cu   -0.00498   -0.00822   -0.04926
 41 Cu    0.00922   -0.01294   -0.03341
 42 Cu    0.01134   -0.01057   -0.03006
 43 Cu    0.00128    0.00331    0.00218
 44 Cu    0.00062   -0.00153    0.00778
 45 Cu    0.00135    0.00388    0.01940
 46 Cu   -0.00111   -0.00056    0.01122
 47 Cu   -0.00021    0.00363    0.02077
 48 H     0.00341   -0.06186   -0.05959
 49 H     0.03003   -0.02385    0.52921
 50 H    -0.23672   -0.06479    0.05922
 51 H     0.01932   -0.02379    0.00290
 52 H     0.00910   -0.01839   -0.01225
 53 H     0.02902    0.02393   -0.00767
 54 H     0.01239    0.00851   -0.01591
 55 H     0.06863   -0.01766   -0.04617
 56 H     0.06972    0.01842   -0.04144
 57 H    -0.00335    0.01646   -0.00299
 58 H    -0.00255    0.00613   -0.01321
 59 H     0.01596   -0.00049   -0.02207
 60 H     0.02006    0.02923    0.00325
 61 H     0.00269    0.01060   -0.01039
 62 H    -0.01696    0.01831   -0.00953
 63 H     0.01449   -0.00607   -0.01953
 64 H     0.00946    0.00338   -0.00981
 65 H     0.00767   -0.00656   -0.00305
 66 O    -0.06572   -0.06745   -0.06559
 67 O     0.01661   -0.05732    0.01126
 68 O    -0.02832    0.02495   -0.00432
 69 O     0.12049    0.02183   -0.08531
 70 O    -0.01082    0.00503    0.00148
 71 O     0.01464    0.03867    0.00598
 72 O     0.01452    0.00582    0.00075
 73 O     0.00634   -0.00625   -0.00635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161259    1.465843   14.191758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447348    3.684350   14.189925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736217    1.466243   14.200728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020993    3.684589   14.202819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300540    4.403819   16.333912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018666    2.186294   16.330026    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728902    4.415267   16.288778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444997    2.183872   16.306135    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733795    5.918292   14.198539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019619    8.137322   14.200030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300559    5.906230   14.204242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583182    8.142878   14.190658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587848    6.639423   16.289993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297629    8.858553   16.322041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018849    6.637577   16.319475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300026    1.458072   14.200201    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583919    3.689662   14.189916    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159748    4.414091   16.279562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582419    2.189644   16.292945    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163239    5.916006   14.189243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447205    8.138203   14.189650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727766    8.864986   16.291093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441850    6.637132   16.309181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157257    8.865539   16.281059    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331073    1.737429   19.496260    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283582    2.602453   18.269358    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427228    2.423692   19.914965    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040872    4.566395   19.658912    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205410    4.439412   18.581286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775450    4.021959   19.609447    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401668    4.938884   18.510029    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839434    1.487516   20.259944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757600    3.091198   20.288052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350523    6.193137   19.666382    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352112    7.082436   18.551155    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105892    6.823295   20.088596    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044452    9.026585   19.669232    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202888    8.964779   18.576573    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786293    8.479353   19.691386    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402347    9.316135   18.510723    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669849    5.888376   20.059951    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600379    7.605926   20.070732    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446043    2.571419   19.342017    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054025    4.492860   19.587158    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328843    0.416638   19.531573    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337885    2.307996   20.591176    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478125    7.029426   19.564077    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054931    8.937308   19.585641    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338131    4.852199   19.527268    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103892    6.756308   20.448885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:35  -6.58   +inf  -269.793621    2             
iter:   2  18:55:40  -7.63  -4.78  -269.793588    2             
iter:   3  18:56:45  -7.73  -4.97  -269.793569    2             

Converged after 3 iterations.

Dipole moment: (45.891083, -8.993553, 0.811563) |e|*Ang

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

Kinetic:       -620.197168
Potential:     +464.462784
External:        +0.000000
XC:            -124.732076
Entropy (-ST):   -0.521945
Local:          +10.933863
--------------------------
Free energy:   -270.054542
Extrapolated:  -269.793569

Fermi level: -1.65446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93669    0.23597
  0   296     -1.91746    0.23319
  0   297     -1.75907    0.18501
  0   298     -1.37695    0.01467

  1   295     -1.97808    0.24054
  1   296     -1.95338    0.23802
  1   297     -1.87850    0.22595
  1   298     -1.74807    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00087   -0.00100    0.03568
  1 Cu    0.00109    0.00086    0.04301
  2 Cu    0.00218    0.00087    0.04369
  3 Cu    0.00124    0.00097    0.04604
  4 Cu    0.01044   -0.01410   -0.02892
  5 Cu    0.01154   -0.00627   -0.02401
  6 Cu   -0.01114   -0.02016   -0.02472
  7 Cu   -0.00526   -0.01568   -0.01520
  8 Cu    0.01289   -0.00689   -0.01576
  9 Cu    0.00285    0.00200    0.00426
 10 Cu   -0.00455   -0.00114    0.00039
 11 Cu   -0.00382    0.00175   -0.00122
 12 Cu   -0.00558    0.00970   -0.01001
 13 Cu    0.00060    0.00373    0.00180
 14 Cu    0.00154   -0.00112    0.02034
 15 Cu   -0.00842    0.00083    0.01624
 16 Cu   -0.00080   -0.00047    0.04884
 17 Cu   -0.00030    0.00135    0.03629
 18 Cu    0.00156    0.00164    0.03690
 19 Cu   -0.00156    0.00070    0.04508
 20 Cu   -0.00926   -0.02661   -0.02025
 21 Cu   -0.00039   -0.01590   -0.00655
 22 Cu   -0.01231   -0.00304   -0.03792
 23 Cu   -0.00044   -0.00191    0.00547
 24 Cu   -0.00211   -0.00093    0.00486
 25 Cu   -0.00107    0.00797   -0.00355
 26 Cu    0.00087   -0.00250    0.00601
 27 Cu   -0.00009   -0.00013    0.01673
 28 Cu   -0.00056    0.00689    0.01955
 29 Cu   -0.00151    0.00530    0.01103
 30 Cu   -0.00119    0.00034    0.04826
 31 Cu   -0.00101    0.00088    0.03662
 32 Cu   -0.00716   -0.00447   -0.03762
 33 Cu   -0.00255   -0.01008   -0.05433
 34 Cu   -0.00794   -0.00346   -0.00789
 35 Cu   -0.00037    0.00660   -0.00171
 36 Cu   -0.00558    0.00075    0.01601
 37 Cu    0.01588   -0.01670   -0.10107
 38 Cu    0.00117    0.00117    0.04328
 39 Cu    0.00315    0.00077    0.04642
 40 Cu   -0.00483   -0.00784   -0.05004
 41 Cu    0.00928   -0.01242   -0.03415
 42 Cu    0.01110   -0.01135   -0.03044
 43 Cu    0.00127    0.00269    0.00185
 44 Cu    0.00101   -0.00072    0.00771
 45 Cu    0.00078    0.00301    0.01933
 46 Cu   -0.00082   -0.00009    0.01208
 47 Cu    0.00077    0.00288    0.02093
 48 H     0.00414   -0.06211   -0.05966
 49 H     0.03058   -0.02373    0.52950
 50 H    -0.23706   -0.06516    0.05904
 51 H     0.01966   -0.02419    0.00273
 52 H     0.00911   -0.01863   -0.01352
 53 H     0.02955    0.02455   -0.00789
 54 H     0.01260    0.00884   -0.01652
 55 H     0.06771   -0.02028   -0.04772
 56 H     0.07111    0.01635   -0.04145
 57 H    -0.00357    0.01704   -0.00314
 58 H    -0.00268    0.00621   -0.01383
 59 H     0.01583   -0.00040   -0.02216
 60 H     0.02058    0.02917    0.00311
 61 H     0.00250    0.01004   -0.01039
 62 H    -0.01636    0.01909   -0.00976
 63 H     0.01477   -0.00635   -0.01996
 64 H     0.00982    0.00402   -0.00967
 65 H     0.00750   -0.00635   -0.00335
 66 O    -0.06205   -0.06650   -0.06262
 67 O     0.01468   -0.05840    0.01306
 68 O    -0.02863    0.02378   -0.00322
 69 O     0.12354    0.02432   -0.08818
 70 O    -0.01033    0.00513    0.00165
 71 O     0.01297    0.03759    0.00704
 72 O     0.01501    0.00611    0.00097
 73 O     0.00610   -0.00719   -0.00669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161271    1.465835   14.191736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447346    3.684358   14.189926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736213    1.466244   14.200725    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020997    3.684593   14.202815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300549    4.403823   16.333917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018663    2.186291   16.330036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728905    4.415274   16.288782    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444995    2.183869   16.306152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733795    5.918289   14.198533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019616    8.137313   14.200028    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300563    5.906234   14.204241    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583185    8.142875   14.190670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587854    6.639419   16.289996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297630    8.858539   16.322055    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018851    6.637576   16.319475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300020    1.458059   14.200179    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583925    3.689674   14.189885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159750    4.414092   16.279574    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582431    2.189647   16.292897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163243    5.916007   14.189245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447207    8.138195   14.189649    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727767    8.864976   16.291090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441856    6.637132   16.309174    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157261    8.865524   16.281058    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331101    1.737435   19.496255    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283820    2.602514   18.269210    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427270    2.423672   19.914951    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040892    4.566363   19.658928    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205342    4.439421   18.581217    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775465    4.021963   19.609401    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401708    4.938929   18.510026    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839509    1.487471   20.259808    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757625    3.091147   20.287929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350555    6.193166   19.666397    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352111    7.082441   18.551174    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105888    6.823256   20.088597    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044479    9.026635   19.669225    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202811    8.964654   18.576483    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786250    8.479387   19.691394    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402373    9.316059   18.510694    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669852    5.888348   20.059925    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600377    7.605904   20.070730    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446152    2.571444   19.341959    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054038    4.492696   19.587107    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328895    0.416615   19.531539    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337953    2.307915   20.591048    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478103    7.029435   19.564087    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054950    8.937276   19.585578    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338149    4.852229   19.527251    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103876    6.756273   20.448872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:28  -5.62   +inf  -269.794371    2             
iter:   2  19:01:34  -5.58  -3.83  -269.793962    2             
iter:   3  19:02:39  -6.48  -3.88  -269.793552    2             
iter:   4  19:03:44  -6.72  -4.84  -269.793535    2             
iter:   5  19:04:49  -7.48  -5.30  -269.793530    2             

Converged after 5 iterations.

Dipole moment: (45.892703, -8.988543, 0.811547) |e|*Ang

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

Kinetic:       -620.209584
Potential:     +464.473776
External:        +0.000000
XC:            -124.730544
Entropy (-ST):   -0.521948
Local:          +10.933795
--------------------------
Free energy:   -270.054504
Extrapolated:  -269.793530

Fermi level: -1.65452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93679    0.23597
  0   296     -1.91751    0.23319
  0   297     -1.75915    0.18502
  0   298     -1.37698    0.01467

  1   295     -1.97815    0.24054
  1   296     -1.95345    0.23802
  1   297     -1.87857    0.22596
  1   298     -1.74812    0.17957


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00085    0.03532
  1 Cu    0.00110    0.00074    0.04217
  2 Cu    0.00174    0.00077    0.04325
  3 Cu    0.00143    0.00119    0.04544
  4 Cu    0.01039   -0.01373   -0.02921
  5 Cu    0.01157   -0.00682   -0.02405
  6 Cu   -0.01158   -0.02034   -0.02505
  7 Cu   -0.00505   -0.01621   -0.01533
  8 Cu    0.01259   -0.00722   -0.01451
  9 Cu    0.00311    0.00232    0.00512
 10 Cu   -0.00430   -0.00114    0.00138
 11 Cu   -0.00408    0.00193    0.00005
 12 Cu   -0.00572    0.00884   -0.00992
 13 Cu    0.00106    0.00392    0.00201
 14 Cu    0.00176   -0.00198    0.01998
 15 Cu   -0.00843    0.00114    0.01629
 16 Cu   -0.00093   -0.00060    0.04809
 17 Cu   -0.00027    0.00162    0.03604
 18 Cu    0.00137    0.00152    0.03651
 19 Cu   -0.00145    0.00083    0.04485
 20 Cu   -0.00907   -0.02643   -0.01980
 21 Cu   -0.00095   -0.01538   -0.00627
 22 Cu   -0.01192   -0.00204   -0.03764
 23 Cu   -0.00044   -0.00194    0.00537
 24 Cu   -0.00153   -0.00113    0.00495
 25 Cu   -0.00106    0.00854   -0.00317
 26 Cu    0.00057   -0.00276    0.00610
 27 Cu   -0.00041   -0.00009    0.01575
 28 Cu   -0.00022    0.00795    0.01895
 29 Cu   -0.00101    0.00498    0.01019
 30 Cu   -0.00110    0.00040    0.04772
 31 Cu   -0.00121    0.00058    0.03551
 32 Cu   -0.00741   -0.00541   -0.03767
 33 Cu   -0.00206   -0.00982   -0.05455
 34 Cu   -0.00788   -0.00391   -0.00639
 35 Cu   -0.00037    0.00677   -0.00015
 36 Cu   -0.00566   -0.00010    0.01570
 37 Cu    0.01538   -0.01681   -0.10013
 38 Cu    0.00150    0.00129    0.04264
 39 Cu    0.00300    0.00057    0.04638
 40 Cu   -0.00501   -0.00808   -0.04962
 41 Cu    0.00927   -0.01277   -0.03381
 42 Cu    0.01129   -0.01085   -0.03027
 43 Cu    0.00125    0.00305    0.00183
 44 Cu    0.00074   -0.00111    0.00749
 45 Cu    0.00127    0.00399    0.01880
 46 Cu   -0.00098   -0.00056    0.01115
 47 Cu   -0.00001    0.00379    0.02032
 48 H     0.00453   -0.06201   -0.05999
 49 H     0.03033   -0.02390    0.53076
 50 H    -0.23671   -0.06475    0.05808
 51 H     0.02011   -0.02449    0.00285
 52 H     0.00930   -0.01894   -0.01355
 53 H     0.02978    0.02492   -0.00784
 54 H     0.01254    0.00874   -0.01684
 55 H     0.06707   -0.02139   -0.04833
 56 H     0.07219    0.01557   -0.04093
 57 H    -0.00394    0.01730   -0.00305
 58 H    -0.00277    0.00619   -0.01413
 59 H     0.01599   -0.00046   -0.02217
 60 H     0.02055    0.02894    0.00324
 61 H     0.00268    0.01016   -0.01004
 62 H    -0.01594    0.01930   -0.00969
 63 H     0.01467   -0.00617   -0.02018
 64 H     0.00985    0.00380   -0.00953
 65 H     0.00723   -0.00621   -0.00355
 66 O    -0.06468   -0.06639   -0.06433
 67 O     0.01413   -0.05601    0.01498
 68 O    -0.03004    0.02258   -0.00214
 69 O     0.12251    0.03280   -0.08539
 70 O    -0.00956    0.00390    0.00327
 71 O     0.01265    0.03807    0.00678
 72 O     0.01386    0.00482    0.00246
 73 O     0.00614   -0.00842   -0.00647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161285    1.465826   14.191710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447345    3.684367   14.189928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736209    1.466247   14.200722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021002    3.684596   14.202811    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300560    4.403826   16.333924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018659    2.186288   16.330048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728908    4.415282   16.288786    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444993    2.183866   16.306172    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733795    5.918286   14.198525    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019613    8.137301   14.200026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300568    5.906239   14.204240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583189    8.142872   14.190685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587863    6.639414   16.290001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297632    8.858522   16.322071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018854    6.637575   16.319476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300014    1.458044   14.200153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583932    3.689687   14.189847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159752    4.414093   16.279588    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582443    2.189650   16.292842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163249    5.916008   14.189248    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447209    8.138186   14.189648    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727768    8.864964   16.291085    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441863    6.637131   16.309165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157266    8.865508   16.281056    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331139    1.737441   19.496247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.284109    2.602587   18.269031    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427324    2.423647   19.914929    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040922    4.566323   19.658948    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205261    4.439429   18.581124    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775487    4.021974   19.609343    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401757    4.938985   18.510016    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839588    1.487390   20.259633    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757671    3.091063   20.287788    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350592    6.193207   19.666416    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352110    7.082447   18.551192    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105883    6.823209   20.088599    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044518    9.026695   19.669217    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202719    8.964503   18.576375    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786204    8.479436   19.691403    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402404    9.315966   18.510655    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669858    5.888316   20.059896    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600372    7.605880   20.070725    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446283    2.571480   19.341888    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054044    4.492501   19.587063    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328949    0.416574   19.531507    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338041    2.307884   20.590897    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478081    7.029439   19.564108    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054963    8.937234   19.585500    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338167    4.852259   19.527238    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103854    6.756220   20.448856    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:39  -6.55   +inf  -269.793672    2             
iter:   2  19:07:44  -6.26  -4.15  -269.793557    2             
iter:   3  19:08:49  -7.18  -4.23  -269.793494    2             
iter:   4  19:09:54  -8.09  -5.22  -269.793492    2             

Converged after 4 iterations.

Dipole moment: (45.895110, -8.982278, 0.811251) |e|*Ang

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

Kinetic:       -620.203106
Potential:     +464.467589
External:        +0.000000
XC:            -124.730542
Entropy (-ST):   -0.521944
Local:          +10.933538
--------------------------
Free energy:   -270.054465
Extrapolated:  -269.793492

Fermi level: -1.65456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93685    0.23598
  0   296     -1.91756    0.23319
  0   297     -1.75920    0.18502
  0   298     -1.37703    0.01467

  1   295     -1.97821    0.24055
  1   296     -1.95350    0.23802
  1   297     -1.87870    0.22598
  1   298     -1.74817    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00046    0.03580
  1 Cu    0.00105    0.00092    0.04255
  2 Cu    0.00176    0.00116    0.04372
  3 Cu    0.00145    0.00138    0.04583
  4 Cu    0.01037   -0.01379   -0.02892
  5 Cu    0.01163   -0.00654   -0.02366
  6 Cu   -0.01161   -0.02045   -0.02471
  7 Cu   -0.00511   -0.01591   -0.01489
  8 Cu    0.01255   -0.00706   -0.01400
  9 Cu    0.00314    0.00213    0.00554
 10 Cu   -0.00427   -0.00106    0.00172
 11 Cu   -0.00408    0.00173    0.00046
 12 Cu   -0.00567    0.00880   -0.00943
 13 Cu    0.00095    0.00393    0.00260
 14 Cu    0.00172   -0.00224    0.02072
 15 Cu   -0.00841    0.00119    0.01701
 16 Cu   -0.00096   -0.00099    0.04850
 17 Cu   -0.00022    0.00149    0.03649
 18 Cu    0.00131    0.00112    0.03690
 19 Cu   -0.00150    0.00068    0.04542
 20 Cu   -0.00910   -0.02632   -0.01921
 21 Cu   -0.00100   -0.01569   -0.00581
 22 Cu   -0.01189   -0.00236   -0.03726
 23 Cu   -0.00041   -0.00206    0.00587
 24 Cu   -0.00153   -0.00094    0.00546
 25 Cu   -0.00109    0.00835   -0.00264
 26 Cu    0.00055   -0.00264    0.00656
 27 Cu   -0.00045   -0.00013    0.01659
 28 Cu   -0.00022    0.00807    0.01956
 29 Cu   -0.00093    0.00499    0.01089
 30 Cu   -0.00112    0.00082    0.04817
 31 Cu   -0.00119    0.00075    0.03595
 32 Cu   -0.00741   -0.00508   -0.03723
 33 Cu   -0.00199   -0.00993   -0.05423
 34 Cu   -0.00786   -0.00369   -0.00587
 35 Cu   -0.00041    0.00651    0.00052
 36 Cu   -0.00573   -0.00027    0.01636
 37 Cu    0.01544   -0.01680   -0.09976
 38 Cu    0.00158    0.00088    0.04304
 39 Cu    0.00302    0.00043    0.04696
 40 Cu   -0.00493   -0.00798   -0.04910
 41 Cu    0.00922   -0.01269   -0.03323
 42 Cu    0.01131   -0.01117   -0.02987
 43 Cu    0.00124    0.00289    0.00236
 44 Cu    0.00076   -0.00091    0.00798
 45 Cu    0.00124    0.00417    0.01954
 46 Cu   -0.00107   -0.00052    0.01189
 47 Cu   -0.00002    0.00400    0.02103
 48 H     0.00523   -0.06200   -0.06028
 49 H     0.03042   -0.02396    0.53193
 50 H    -0.23694   -0.06439    0.05743
 51 H     0.01971   -0.02488    0.00285
 52 H     0.00918   -0.01929   -0.01312
 53 H     0.02993    0.02500   -0.00788
 54 H     0.01258    0.00876   -0.01669
 55 H     0.06802   -0.02029   -0.04830
 56 H     0.07203    0.01629   -0.04146
 57 H    -0.00399    0.01729   -0.00305
 58 H    -0.00280    0.00620   -0.01407
 59 H     0.01588   -0.00048   -0.02219
 60 H     0.02008    0.02878    0.00330
 61 H     0.00273    0.01004   -0.00984
 62 H    -0.01580    0.01901   -0.00963
 63 H     0.01469   -0.00621   -0.01987
 64 H     0.00990    0.00376   -0.00950
 65 H     0.00721   -0.00651   -0.00364
 66 O    -0.06356   -0.06618   -0.06458
 67 O     0.01268   -0.05551    0.01444
 68 O    -0.03051    0.02234   -0.00219
 69 O     0.12350    0.03333   -0.08675
 70 O    -0.00935    0.00371    0.00284
 71 O     0.01258    0.03813    0.00691
 72 O     0.01406    0.00460    0.00192
 73 O     0.00617   -0.00858   -0.00673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161301    1.465816   14.191681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447343    3.684376   14.189931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736205    1.466250   14.200720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021009    3.684600   14.202809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300574    4.403829   16.333933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018655    2.186285   16.330063    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728912    4.415289   16.288793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444992    2.183862   16.306198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733795    5.918281   14.198517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019609    8.137288   14.200025    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300573    5.906244   14.204239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583194    8.142869   14.190704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587872    6.639408   16.290008    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297634    8.858504   16.322091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018858    6.637573   16.319478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300006    1.458026   14.200125    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583941    3.689701   14.189806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159755    4.414093   16.279606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582458    2.189654   16.292778    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163255    5.916009   14.189252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447213    8.138176   14.189647    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727770    8.864951   16.291081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441872    6.637130   16.309156    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157271    8.865489   16.281055    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331193    1.737447   19.496236    ( 0.0000,  0.0000,  0.0000)
  49 H      7.284461    2.602677   18.268813    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427394    2.423620   19.914894    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040961    4.566272   19.658971    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205165    4.439436   18.581002    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775517    4.021992   19.609272    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401818    4.939054   18.510000    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839673    1.487269   20.259410    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757742    3.090941   20.287623    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350634    6.193261   19.666438    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352107    7.082455   18.551209    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105876    6.823152   20.088601    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044569    9.026766   19.669207    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202606    8.964317   18.576247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786154    8.479500   19.691413    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402442    9.315853   18.510604    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669867    5.888280   20.059861    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600363    7.605855   20.070717    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446446    2.571532   19.341804    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054038    4.492269   19.587025    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329006    0.416511   19.531477    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338158    2.307914   20.590717    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478062    7.029437   19.564142    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054969    8.937181   19.585405    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338185    4.852287   19.527230    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103827    6.756142   20.448837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:34  -6.41   +inf  -269.793567    2             
iter:   2  19:13:40  -6.22  -4.14  -269.793595    2             
iter:   3  19:14:45  -7.10  -4.20  -269.793447    2             
iter:   4  19:15:50  -7.78  -5.14  -269.793443    2             

Converged after 4 iterations.

Dipole moment: (45.898163, -8.975376, 0.811308) |e|*Ang

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

Kinetic:       -620.220850
Potential:     +464.483433
External:        +0.000000
XC:            -124.728150
Entropy (-ST):   -0.521946
Local:          +10.933097
--------------------------
Free energy:   -270.054416
Extrapolated:  -269.793443

Fermi level: -1.65467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93696    0.23598
  0   296     -1.91767    0.23319
  0   297     -1.75932    0.18503
  0   298     -1.37713    0.01467

  1   295     -1.97832    0.24055
  1   296     -1.95361    0.23802
  1   297     -1.87872    0.22596
  1   298     -1.74827    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00080    0.03543
  1 Cu    0.00108    0.00076    0.04240
  2 Cu    0.00184    0.00089    0.04340
  3 Cu    0.00142    0.00114    0.04560
  4 Cu    0.01041   -0.01384   -0.02899
  5 Cu    0.01162   -0.00669   -0.02400
  6 Cu   -0.01153   -0.02037   -0.02490
  7 Cu   -0.00511   -0.01605   -0.01522
  8 Cu    0.01247   -0.00699   -0.01418
  9 Cu    0.00310    0.00196    0.00530
 10 Cu   -0.00425   -0.00108    0.00158
 11 Cu   -0.00400    0.00164    0.00024
 12 Cu   -0.00575    0.00874   -0.00973
 13 Cu    0.00104    0.00389    0.00205
 14 Cu    0.00174   -0.00212    0.02029
 15 Cu   -0.00838    0.00109    0.01640
 16 Cu   -0.00096   -0.00067    0.04830
 17 Cu   -0.00028    0.00157    0.03617
 18 Cu    0.00141    0.00145    0.03662
 19 Cu   -0.00151    0.00080    0.04503
 20 Cu   -0.00908   -0.02637   -0.01969
 21 Cu   -0.00081   -0.01556   -0.00618
 22 Cu   -0.01200   -0.00225   -0.03761
 23 Cu   -0.00035   -0.00202    0.00569
 24 Cu   -0.00151   -0.00080    0.00517
 25 Cu   -0.00108    0.00828   -0.00300
 26 Cu    0.00051   -0.00255    0.00607
 27 Cu   -0.00044   -0.00008    0.01630
 28 Cu   -0.00027    0.00810    0.01910
 29 Cu   -0.00106    0.00498    0.01074
 30 Cu   -0.00115    0.00051    0.04792
 31 Cu   -0.00118    0.00063    0.03584
 32 Cu   -0.00740   -0.00518   -0.03754
 33 Cu   -0.00209   -0.00994   -0.05442
 34 Cu   -0.00781   -0.00356   -0.00602
 35 Cu   -0.00047    0.00641    0.00035
 36 Cu   -0.00574   -0.00021    0.01592
 37 Cu    0.01528   -0.01688   -0.09981
 38 Cu    0.00147    0.00116    0.04285
 39 Cu    0.00307    0.00063    0.04646
 40 Cu   -0.00501   -0.00797   -0.04953
 41 Cu    0.00929   -0.01268   -0.03378
 42 Cu    0.01123   -0.01101   -0.03018
 43 Cu    0.00114    0.00287    0.00204
 44 Cu    0.00075   -0.00079    0.00770
 45 Cu    0.00119    0.00413    0.01912
 46 Cu   -0.00100   -0.00050    0.01181
 47 Cu    0.00005    0.00404    0.02065
 48 H     0.00579   -0.06156   -0.06060
 49 H     0.03071   -0.02391    0.53344
 50 H    -0.23707   -0.06345    0.05673
 51 H     0.01915   -0.02534    0.00310
 52 H     0.00883   -0.01958   -0.01129
 53 H     0.02972    0.02462   -0.00778
 54 H     0.01261    0.00879   -0.01606
 55 H     0.07053   -0.01650   -0.04737
 56 H     0.07079    0.01914   -0.04272
 57 H    -0.00383    0.01694   -0.00282
 58 H    -0.00275    0.00612   -0.01352
 59 H     0.01599   -0.00075   -0.02219
 60 H     0.01904    0.02862    0.00345
 61 H     0.00268    0.00969   -0.00991
 62 H    -0.01621    0.01784   -0.00928
 63 H     0.01469   -0.00643   -0.01930
 64 H     0.00965    0.00294   -0.00965
 65 H     0.00718   -0.00717   -0.00365
 66 O    -0.06194   -0.06597   -0.06392
 67 O     0.01165   -0.05439    0.01492
 68 O    -0.03091    0.02201   -0.00144
 69 O     0.12486    0.03226   -0.08795
 70 O    -0.00916    0.00350    0.00344
 71 O     0.01242    0.03799    0.00823
 72 O     0.01397    0.00466    0.00211
 73 O     0.00620   -0.00862   -0.00677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161320    1.465805   14.191649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447341    3.684386   14.189937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736200    1.466254   14.200719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021017    3.684603   14.202807    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300589    4.403831   16.333946    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018649    2.186281   16.330082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728917    4.415298   16.288800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444990    2.183857   16.306227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733795    5.918274   14.198508    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019605    8.137274   14.200024    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300580    5.906249   14.204240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583199    8.142867   14.190726    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587883    6.639400   16.290019    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297636    8.858482   16.322114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018863    6.637569   16.319482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299996    1.458007   14.200093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583951    3.689716   14.189757    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159759    4.414091   16.279628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582474    2.189660   16.292705    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163262    5.916009   14.189258    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447217    8.138165   14.189646    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727773    8.864937   16.291076    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441883    6.637128   16.309147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157279    8.865468   16.281052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331268    1.737457   19.496219    ( 0.0000,  0.0000,  0.0000)
  49 H      7.284890    2.602786   18.268550    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427485    2.423592   19.914840    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041011    4.566206   19.659000    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205049    4.439440   18.580854    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775557    4.022017   19.609183    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401893    4.939138   18.509977    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839775    1.487113   20.259132    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757839    3.090784   20.287425    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350683    6.193331   19.666465    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352102    7.082465   18.551227    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105868    6.823081   20.088603    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044631    9.026850   19.669195    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202470    8.964088   18.576094    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786100    8.479581   19.691426    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402488    9.315715   18.510541    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669880    5.888236   20.059820    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600349    7.605825   20.070704    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446654    2.571604   19.341705    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054012    4.491994   19.586999    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329065    0.416421   19.531452    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338314    2.308015   20.590496    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478046    7.029427   19.564192    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054966    8.937114   19.585294    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338201    4.852313   19.527229    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103793    6.756034   20.448811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:44  -6.72   +inf  -269.793435    2             
iter:   2  19:19:50  -6.96  -4.48  -269.793385    2             
iter:   3  19:20:55  -7.84  -4.54  -269.793381    2             

Converged after 3 iterations.

Dipole moment: (45.902425, -8.967830, 0.811195) |e|*Ang

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

Kinetic:       -620.190049
Potential:     +464.455370
External:        +0.000000
XC:            -124.730267
Entropy (-ST):   -0.521942
Local:          +10.932536
--------------------------
Free energy:   -270.054352
Extrapolated:  -269.793381

Fermi level: -1.65467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93692    0.23597
  0   296     -1.91767    0.23319
  0   297     -1.75932    0.18503
  0   298     -1.37714    0.01467

  1   295     -1.97832    0.24055
  1   296     -1.95361    0.23802
  1   297     -1.87876    0.22597
  1   298     -1.74828    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00120   -0.00090    0.03582
  1 Cu    0.00100    0.00090    0.04232
  2 Cu    0.00173    0.00067    0.04379
  3 Cu    0.00146    0.00147    0.04564
  4 Cu    0.01023   -0.01335   -0.02919
  5 Cu    0.01169   -0.00748   -0.02384
  6 Cu   -0.01167   -0.02016   -0.02519
  7 Cu   -0.00526   -0.01680   -0.01514
  8 Cu    0.01249   -0.00774   -0.01397
  9 Cu    0.00310    0.00299    0.00522
 10 Cu   -0.00436   -0.00181    0.00150
 11 Cu   -0.00422    0.00268    0.00025
 12 Cu   -0.00568    0.00971   -0.00993
 13 Cu    0.00099    0.00385    0.00214
 14 Cu    0.00153   -0.00135    0.02007
 15 Cu   -0.00845    0.00113    0.01653
 16 Cu   -0.00094   -0.00060    0.04833
 17 Cu   -0.00013    0.00154    0.03655
 18 Cu    0.00117    0.00152    0.03687
 19 Cu   -0.00153    0.00073    0.04558
 20 Cu   -0.00903   -0.02661   -0.01885
 21 Cu   -0.00119   -0.01486   -0.00572
 22 Cu   -0.01166   -0.00139   -0.03727
 23 Cu   -0.00053   -0.00121    0.00564
 24 Cu   -0.00152   -0.00185    0.00519
 25 Cu   -0.00110    0.00911   -0.00276
 26 Cu    0.00060   -0.00359    0.00611
 27 Cu   -0.00041    0.00004    0.01582
 28 Cu   -0.00015    0.00716    0.01879
 29 Cu   -0.00094    0.00505    0.01018
 30 Cu   -0.00107    0.00039    0.04814
 31 Cu   -0.00114    0.00070    0.03565
 32 Cu   -0.00731   -0.00604   -0.03744
 33 Cu   -0.00176   -0.00950   -0.05470
 34 Cu   -0.00771   -0.00432   -0.00579
 35 Cu   -0.00030    0.00741    0.00082
 36 Cu   -0.00570    0.00072    0.01581
 37 Cu    0.01536   -0.01704   -0.09972
 38 Cu    0.00170    0.00132    0.04295
 39 Cu    0.00296    0.00036    0.04721
 40 Cu   -0.00485   -0.00838   -0.04867
 41 Cu    0.00908   -0.01313   -0.03289
 42 Cu    0.01129   -0.01034   -0.02969
 43 Cu    0.00131    0.00365    0.00216
 44 Cu    0.00067   -0.00187    0.00759
 45 Cu    0.00112    0.00338    0.01882
 46 Cu   -0.00121   -0.00053    0.01131
 47 Cu   -0.00004    0.00320    0.02044
 48 H     0.00668   -0.06122   -0.06096
 49 H     0.03122   -0.02380    0.53494
 50 H    -0.23748   -0.06221    0.05610
 51 H     0.01723   -0.02581    0.00340
 52 H     0.00818   -0.01989   -0.00885
 53 H     0.02930    0.02386   -0.00770
 54 H     0.01265    0.00882   -0.01489
 55 H     0.07480   -0.00999   -0.04555
 56 H     0.06831    0.02397   -0.04488
 57 H    -0.00326    0.01605   -0.00256
 58 H    -0.00262    0.00601   -0.01256
 59 H     0.01580   -0.00113   -0.02210
 60 H     0.01738    0.02847    0.00365
 61 H     0.00256    0.00918   -0.00994
 62 H    -0.01704    0.01591   -0.00880
 63 H     0.01463   -0.00681   -0.01803
 64 H     0.00932    0.00205   -0.00989
 65 H     0.00741   -0.00845   -0.00346
 66 O    -0.05913   -0.06623   -0.06267
 67 O     0.01012   -0.05360    0.01345
 68 O    -0.03082    0.02258   -0.00124
 69 O     0.12662    0.02591   -0.09079
 70 O    -0.00923    0.00375    0.00267
 71 O     0.01295    0.03791    0.00984
 72 O     0.01476    0.00544    0.00123
 73 O     0.00630   -0.00789   -0.00715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161343    1.465790   14.191612    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447339    3.684401   14.189944    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736194    1.466256   14.200720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021026    3.684609   14.202807    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300609    4.403835   16.333962    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018643    2.186276   16.330104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728923    4.415310   16.288807    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444989    2.183852   16.306263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733796    5.918269   14.198498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019600    8.137254   14.200023    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300587    5.906257   14.204242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583206    8.142861   14.190751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587897    6.639391   16.290030    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297639    8.858453   16.322139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018869    6.637565   16.319485    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299986    1.457981   14.200057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583964    3.689737   14.189703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159764    4.414091   16.279653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582493    2.189667   16.292622    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163271    5.916011   14.189265    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447222    8.138148   14.189644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727775    8.864916   16.291067    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441896    6.637126   16.309135    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157288    8.865440   16.281048    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331375    1.737474   19.496194    ( 0.0000,  0.0000,  0.0000)
  49 H      7.285420    2.602921   18.268230    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427603    2.423571   19.914757    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041066    4.566120   19.659038    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204906    4.439437   18.580682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775607    4.022048   19.609073    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401987    4.939241   18.509953    ( 0.0000,  0.0000,  0.0000)
  55 H      4.839919    1.486943   20.258796    ( 0.0000,  0.0000,  0.0000)
  56 H      4.757959    3.090603   20.287179    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350743    6.193416   19.666500    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352097    7.082476   18.551249    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105856    6.822990   20.088608    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044699    9.026951   19.669183    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202302    8.963804   18.575910    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786035    8.479674   19.691445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402544    9.315543   18.510468    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669896    5.888178   20.059767    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600330    7.605782   20.070686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.446934    2.571702   19.341593    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053955    4.491666   19.586981    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329128    0.416297   19.531434    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338532    2.308176   20.590210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478035    7.029408   19.564261    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054955    8.937028   19.585171    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338219    4.852340   19.527233    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103749    6.755892   20.448776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:54  -6.29   +inf  -269.793314    2             
iter:   2  19:26:00  -7.33  -4.55  -269.793293    2             
iter:   3  19:27:05  -7.20  -4.81  -269.793297    2             
iter:   4  19:28:10  -8.17  -5.02  -269.793292    2             

Converged after 4 iterations.

Dipole moment: (45.907450, -8.956783, 0.811089) |e|*Ang

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

Kinetic:       -620.245359
Potential:     +464.505046
External:        +0.000000
XC:            -124.724469
Entropy (-ST):   -0.521940
Local:          +10.932460
--------------------------
Free energy:   -270.054262
Extrapolated:  -269.793292

Fermi level: -1.65489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93715    0.23597
  0   296     -1.91790    0.23319
  0   297     -1.75955    0.18503
  0   298     -1.37735    0.01467

  1   295     -1.97853    0.24055
  1   296     -1.95383    0.23802
  1   297     -1.87887    0.22594
  1   298     -1.74849    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00127    0.03562
  1 Cu    0.00113    0.00063    0.04266
  2 Cu    0.00185    0.00046    0.04363
  3 Cu    0.00138    0.00092    0.04585
  4 Cu    0.01046   -0.01376   -0.02872
  5 Cu    0.01166   -0.00707   -0.02406
  6 Cu   -0.01154   -0.02026   -0.02485
  7 Cu   -0.00514   -0.01649   -0.01518
  8 Cu    0.01229   -0.00697   -0.01412
  9 Cu    0.00316    0.00187    0.00509
 10 Cu   -0.00411   -0.00117    0.00142
 11 Cu   -0.00393    0.00164    0.00016
 12 Cu   -0.00589    0.00866   -0.01011
 13 Cu    0.00130    0.00384    0.00143
 14 Cu    0.00192   -0.00209    0.02006
 15 Cu   -0.00835    0.00100    0.01569
 16 Cu   -0.00094   -0.00015    0.04861
 17 Cu   -0.00036    0.00169    0.03642
 18 Cu    0.00150    0.00197    0.03682
 19 Cu   -0.00144    0.00091    0.04526
 20 Cu   -0.00903   -0.02645   -0.01978
 21 Cu   -0.00064   -0.01519   -0.00620
 22 Cu   -0.01209   -0.00180   -0.03776
 23 Cu   -0.00021   -0.00187    0.00548
 24 Cu   -0.00140   -0.00075    0.00481
 25 Cu   -0.00113    0.00827   -0.00335
 26 Cu    0.00039   -0.00262    0.00541
 27 Cu   -0.00059   -0.00002    0.01604
 28 Cu   -0.00033    0.00835    0.01863
 29 Cu   -0.00107    0.00490    0.01049
 30 Cu   -0.00115    0.00002    0.04817
 31 Cu   -0.00119    0.00052    0.03611
 32 Cu   -0.00741   -0.00563   -0.03754
 33 Cu   -0.00211   -0.00988   -0.05441
 34 Cu   -0.00775   -0.00342   -0.00581
 35 Cu   -0.00067    0.00630    0.00064
 36 Cu   -0.00587   -0.00022    0.01544
 37 Cu    0.01487   -0.01701   -0.09934
 38 Cu    0.00137    0.00162    0.04311
 39 Cu    0.00309    0.00080    0.04663
 40 Cu   -0.00512   -0.00802   -0.04962
 41 Cu    0.00935   -0.01274   -0.03398
 42 Cu    0.01118   -0.01071   -0.03018
 43 Cu    0.00101    0.00296    0.00165
 44 Cu    0.00076   -0.00076    0.00726
 45 Cu    0.00127    0.00424    0.01851
 46 Cu   -0.00096   -0.00057    0.01158
 47 Cu   -0.00003    0.00421    0.02025
 48 H     0.00704   -0.06014   -0.06152
 49 H     0.03125   -0.02401    0.53824
 50 H    -0.23704   -0.06064    0.05467
 51 H     0.01493   -0.02614    0.00370
 52 H     0.00754   -0.02016   -0.00423
 53 H     0.02834    0.02241   -0.00746
 54 H     0.01257    0.00865   -0.01316
 55 H     0.08049   -0.00147   -0.04217
 56 H     0.06460    0.03051   -0.04748
 57 H    -0.00262    0.01457   -0.00222
 58 H    -0.00245    0.00584   -0.01073
 59 H     0.01605   -0.00145   -0.02210
 60 H     0.01511    0.02823    0.00412
 61 H     0.00284    0.00924   -0.00945
 62 H    -0.01860    0.01261   -0.00805
 63 H     0.01436   -0.00676   -0.01633
 64 H     0.00836   -0.00006   -0.01057
 65 H     0.00770   -0.00987   -0.00310
 66 O    -0.06004   -0.06763   -0.06495
 67 O     0.01359   -0.05091    0.00871
 68 O    -0.02914    0.02586   -0.00347
 69 O     0.12480    0.00603   -0.09062
 70 O    -0.01081    0.00519    0.00105
 71 O     0.01622    0.03855    0.01054
 72 O     0.01555    0.00742   -0.00071
 73 O     0.00688   -0.00413   -0.00702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161367    1.465774   14.191570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447337    3.684416   14.189952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736189    1.466260   14.200721    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021038    3.684615   14.202808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300633    4.403836   16.333982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018638    2.186269   16.330127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728931    4.415322   16.288813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444989    2.183845   16.306301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733799    5.918262   14.198486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019595    8.137232   14.200020    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300596    5.906264   14.204243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583212    8.142854   14.190777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587913    6.639380   16.290045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297642    8.858422   16.322166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018877    6.637558   16.319487    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299975    1.457954   14.200018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583977    3.689758   14.189642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159769    4.414090   16.279681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582512    2.189675   16.292533    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163280    5.916013   14.189272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447229    8.138130   14.189640    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727779    8.864894   16.291052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441913    6.637122   16.309120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157298    8.865409   16.281039    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331521    1.737505   19.496155    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286062    2.603086   18.267855    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427761    2.423570   19.914632    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041114    4.566012   19.659087    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204729    4.439424   18.580511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775662    4.022076   19.608939    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402103    4.939365   18.509936    ( 0.0000,  0.0000,  0.0000)
  55 H      4.840144    1.486805   20.258417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758082    3.090430   20.286865    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350821    6.193511   19.666547    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352091    7.082487   18.551288    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105843    6.822875   20.088615    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044762    9.027069   19.669172    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202100    8.963457   18.575693    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785951    8.479760   19.691475    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402610    9.315333   18.510394    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669911    5.888092   20.059698    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600307    7.605719   20.070666    ( 0.0000,  0.0000,  0.0000)
  66 O      7.447293    2.571823   19.341456    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053881    4.491289   19.586945    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329204    0.416153   19.531413    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338811    2.308294   20.589855    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478019    7.029385   19.564342    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054951    8.936924   19.585037    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338245    4.852380   19.527230    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103699    6.755730   20.448731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:05  -6.26   +inf  -269.793388    2             
iter:   2  19:32:10  -6.12  -4.08  -269.793258    2             
iter:   3  19:33:15  -7.07  -4.14  -269.793165    2             
iter:   4  19:34:21  -7.62  -4.97  -269.793178    2             

Converged after 4 iterations.

Dipole moment: (45.914542, -8.944163, 0.810762) |e|*Ang

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

Kinetic:       -620.202358
Potential:     +464.465706
External:        +0.000000
XC:            -124.728007
Entropy (-ST):   -0.521932
Local:          +10.932447
--------------------------
Free energy:   -270.054144
Extrapolated:  -269.793178

Fermi level: -1.65493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93716    0.23597
  0   296     -1.91795    0.23319
  0   297     -1.75961    0.18504
  0   298     -1.37742    0.01467

  1   295     -1.97858    0.24055
  1   296     -1.95389    0.23803
  1   297     -1.87902    0.22597
  1   298     -1.74855    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00105   -0.00107    0.03607
  1 Cu    0.00086    0.00087    0.04272
  2 Cu    0.00208    0.00063    0.04415
  3 Cu    0.00150    0.00129    0.04590
  4 Cu    0.01032   -0.01341   -0.02876
  5 Cu    0.01181   -0.00749   -0.02382
  6 Cu   -0.01166   -0.02004   -0.02476
  7 Cu   -0.00535   -0.01686   -0.01484
  8 Cu    0.01222   -0.00739   -0.01355
  9 Cu    0.00312    0.00240    0.00533
 10 Cu   -0.00410   -0.00168    0.00174
 11 Cu   -0.00394    0.00221    0.00043
 12 Cu   -0.00573    0.00926   -0.01045
 13 Cu    0.00119    0.00367    0.00139
 14 Cu    0.00179   -0.00181    0.01999
 15 Cu   -0.00838    0.00092    0.01589
 16 Cu   -0.00107   -0.00042    0.04887
 17 Cu   -0.00013    0.00152    0.03713
 18 Cu    0.00125    0.00175    0.03722
 19 Cu   -0.00175    0.00072    0.04600
 20 Cu   -0.00909   -0.02669   -0.01877
 21 Cu   -0.00092   -0.01489   -0.00563
 22 Cu   -0.01188   -0.00141   -0.03718
 23 Cu   -0.00023   -0.00138    0.00554
 24 Cu   -0.00133   -0.00130    0.00514
 25 Cu   -0.00108    0.00875   -0.00295
 26 Cu    0.00035   -0.00328    0.00576
 27 Cu   -0.00062    0.00010    0.01606
 28 Cu   -0.00025    0.00780    0.01853
 29 Cu   -0.00083    0.00509    0.01036
 30 Cu   -0.00125    0.00026    0.04865
 31 Cu   -0.00105    0.00074    0.03612
 32 Cu   -0.00733   -0.00604   -0.03711
 33 Cu   -0.00182   -0.00953   -0.05446
 34 Cu   -0.00769   -0.00383   -0.00521
 35 Cu   -0.00065    0.00689    0.00137
 36 Cu   -0.00596    0.00031    0.01543
 37 Cu    0.01497   -0.01720   -0.09944
 38 Cu    0.00175    0.00142    0.04345
 39 Cu    0.00317    0.00047    0.04741
 40 Cu   -0.00490   -0.00836   -0.04871
 41 Cu    0.00920   -0.01310   -0.03318
 42 Cu    0.01127   -0.01036   -0.02979
 43 Cu    0.00094    0.00339    0.00194
 44 Cu    0.00072   -0.00133    0.00744
 45 Cu    0.00126    0.00391    0.01887
 46 Cu   -0.00126   -0.00048    0.01161
 47 Cu   -0.00009    0.00383    0.02057
 48 H     0.00833   -0.05995   -0.06196
 49 H     0.03147   -0.02412    0.54104
 50 H    -0.23726   -0.05940    0.05360
 51 H     0.01121   -0.02646    0.00389
 52 H     0.00704   -0.02061   -0.00133
 53 H     0.02774    0.02140   -0.00738
 54 H     0.01256    0.00870   -0.01175
 55 H     0.08536    0.00488   -0.03958
 56 H     0.06213    0.03518   -0.04974
 57 H    -0.00178    0.01290   -0.00202
 58 H    -0.00230    0.00574   -0.00934
 59 H     0.01585   -0.00169   -0.02200
 60 H     0.01335    0.02781    0.00448
 61 H     0.00297    0.00907   -0.00845
 62 H    -0.01969    0.00974   -0.00752
 63 H     0.01421   -0.00688   -0.01434
 64 H     0.00778   -0.00115   -0.01096
 65 H     0.00803   -0.01139   -0.00272
 66 O    -0.05937   -0.06828   -0.06607
 67 O     0.01707   -0.05002    0.00316
 68 O    -0.02681    0.02990   -0.00625
 69 O     0.12397   -0.01420   -0.09274
 70 O    -0.01233    0.00719   -0.00203
 71 O     0.01880    0.03838    0.01002
 72 O     0.01739    0.00984   -0.00321
 73 O     0.00737   -0.00056   -0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161394    1.465754   14.191527    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447335    3.684433   14.189963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736185    1.466263   14.200725    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021054    3.684622   14.202812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300661    4.403837   16.334003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018634    2.186260   16.330152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728942    4.415336   16.288817    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444991    2.183836   16.306342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733804    5.918255   14.198472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019591    8.137206   14.200016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300607    5.906272   14.204245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583218    8.142845   14.190805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587930    6.639367   16.290062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297645    8.858384   16.322194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018887    6.637550   16.319489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299963    1.457922   14.199979    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583992    3.689784   14.189577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159774    4.414089   16.279711    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582531    2.189684   16.292437    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163290    5.916017   14.189280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447237    8.138109   14.189632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727783    8.864868   16.291033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441933    6.637118   16.309103    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157311    8.865374   16.281027    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331717    1.737556   19.496100    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286826    2.603282   18.267426    ( 0.0000,  0.0000,  0.0000)
  50 H      6.427966    2.423599   19.914453    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041132    4.565878   19.659151    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204513    4.439398   18.580361    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775718    4.022095   19.608778    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402243    4.939510   18.509937    ( 0.0000,  0.0000,  0.0000)
  55 H      4.840487    1.486744   20.258011    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758196    3.090295   20.286468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350923    6.193606   19.666607    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352087    7.082498   18.551354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105825    6.822732   20.088625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044809    9.027205   19.669166    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201864    8.963042   18.575448    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785840    8.479823   19.691520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402683    9.315082   18.510330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669921    5.887967   20.059608    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600282    7.605624   20.070645    ( 0.0000,  0.0000,  0.0000)
  66 O      7.447745    2.571968   19.341284    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053808    4.490862   19.586858    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329310    0.416010   19.531371    ( 0.0000,  0.0000,  0.0000)
  69 O      5.339153    2.308238   20.589413    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477991    7.029371   19.564417    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054971    8.936799   19.584889    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338288    4.852446   19.527207    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103643    6.755568   20.448674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:21  -6.18   +inf  -269.793065    2             
iter:   2  19:39:27  -6.48  -4.24  -269.793106    2             
iter:   3  19:40:32  -7.30  -4.32  -269.793029    2             
iter:   4  19:41:37  -7.70  -4.92  -269.793039    2             

Converged after 4 iterations.

Dipole moment: (45.923104, -8.927696, 0.810825) |e|*Ang

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

Kinetic:       -620.249889
Potential:     +464.509041
External:        +0.000000
XC:            -124.723347
Entropy (-ST):   -0.521936
Local:          +10.932124
--------------------------
Free energy:   -270.054007
Extrapolated:  -269.793039

Fermi level: -1.65502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93729    0.23597
  0   296     -1.91805    0.23320
  0   297     -1.75971    0.18504
  0   298     -1.37748    0.01467

  1   295     -1.97869    0.24055
  1   296     -1.95398    0.23803
  1   297     -1.87902    0.22595
  1   298     -1.74863    0.17958


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00098    0.03595
  1 Cu    0.00131    0.00063    0.04303
  2 Cu    0.00156    0.00068    0.04398
  3 Cu    0.00131    0.00104    0.04634
  4 Cu    0.01044   -0.01384   -0.02845
  5 Cu    0.01174   -0.00695   -0.02389
  6 Cu   -0.01163   -0.02052   -0.02483
  7 Cu   -0.00516   -0.01631   -0.01509
  8 Cu    0.01218   -0.00680   -0.01363
  9 Cu    0.00324    0.00154    0.00527
 10 Cu   -0.00413   -0.00114    0.00157
 11 Cu   -0.00409    0.00142    0.00045
 12 Cu   -0.00607    0.00853   -0.01048
 13 Cu    0.00126    0.00387    0.00111
 14 Cu    0.00188   -0.00236    0.02009
 15 Cu   -0.00832    0.00108    0.01542
 16 Cu   -0.00085   -0.00045    0.04877
 17 Cu   -0.00041    0.00173    0.03649
 18 Cu    0.00149    0.00173    0.03718
 19 Cu   -0.00124    0.00093    0.04546
 20 Cu   -0.00892   -0.02617   -0.01947
 21 Cu   -0.00072   -0.01546   -0.00590
 22 Cu   -0.01195   -0.00189   -0.03767
 23 Cu   -0.00025   -0.00188    0.00585
 24 Cu   -0.00137   -0.00049    0.00503
 25 Cu   -0.00124    0.00818   -0.00296
 26 Cu    0.00038   -0.00243    0.00535
 27 Cu   -0.00068    0.00004    0.01618
 28 Cu   -0.00035    0.00867    0.01833
 29 Cu   -0.00115    0.00482    0.01054
 30 Cu   -0.00103    0.00024    0.04842
 31 Cu   -0.00131    0.00047    0.03635
 32 Cu   -0.00744   -0.00554   -0.03749
 33 Cu   -0.00195   -0.00999   -0.05433
 34 Cu   -0.00762   -0.00315   -0.00528
 35 Cu   -0.00067    0.00592    0.00153
 36 Cu   -0.00582   -0.00043    0.01520
 37 Cu    0.01477   -0.01721   -0.09938
 38 Cu    0.00129    0.00141    0.04334
 39 Cu    0.00295    0.00073    0.04701
 40 Cu   -0.00518   -0.00786   -0.04926
 41 Cu    0.00930   -0.01264   -0.03362
 42 Cu    0.01116   -0.01098   -0.02990
 43 Cu    0.00107    0.00290    0.00190
 44 Cu    0.00073   -0.00053    0.00737
 45 Cu    0.00126    0.00451    0.01877
 46 Cu   -0.00099   -0.00067    0.01166
 47 Cu   -0.00001    0.00465    0.02029
 48 H     0.00972   -0.05933   -0.06251
 49 H     0.03242   -0.02400    0.54405
 50 H    -0.23700   -0.05900    0.05222
 51 H     0.00957   -0.02725    0.00371
 52 H     0.00672   -0.02142   -0.00015
 53 H     0.02763    0.02095   -0.00763
 54 H     0.01282    0.00896   -0.01174
 55 H     0.08732    0.00466   -0.03998
 56 H     0.06303    0.03489   -0.05116
 57 H    -0.00149    0.01224   -0.00195
 58 H    -0.00237    0.00573   -0.00863
 59 H     0.01608   -0.00176   -0.02215
 60 H     0.01320    0.02739    0.00468
 61 H     0.00304    0.00848   -0.00737
 62 H    -0.02016    0.00805   -0.00727
 63 H     0.01435   -0.00707   -0.01380
 64 H     0.00740   -0.00201   -0.01136
 65 H     0.00787   -0.01188   -0.00289
 66 O    -0.05625   -0.06696   -0.06609
 67 O     0.02136   -0.05058    0.00058
 68 O    -0.02433    0.03225   -0.00836
 69 O     0.12524   -0.03000   -0.09680
 70 O    -0.01358    0.00970   -0.00382
 71 O     0.01909    0.03628    0.00962
 72 O     0.01920    0.01232   -0.00543
 73 O     0.00804    0.00235   -0.00702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161422    1.465736   14.191482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447333    3.684446   14.189977    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736181    1.466267   14.200732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021073    3.684625   14.202820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300693    4.403831   16.334028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018630    2.186250   16.330178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728956    4.415348   16.288820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444994    2.183825   16.306383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733811    5.918246   14.198457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019588    8.137180   14.200012    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300619    5.906278   14.204249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583224    8.142837   14.190833    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587949    6.639352   16.290084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297648    8.858346   16.322220    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018899    6.637538   16.319489    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299951    1.457890   14.199941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584009    3.689806   14.189509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159780    4.414083   16.279741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582549    2.189695   16.292339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163300    5.916018   14.189290    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447247    8.138088   14.189621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727789    8.864840   16.291009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441957    6.637111   16.309082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157326    8.865338   16.281010    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331981    1.737637   19.496023    ( 0.0000,  0.0000,  0.0000)
  49 H      7.287731    2.603516   18.266941    ( 0.0000,  0.0000,  0.0000)
  50 H      6.428236    2.423672   19.914199    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041102    4.565712   19.659231    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204253    4.439347   18.580245    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775773    4.022098   19.608586    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402412    4.939681   18.509959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.840980    1.486768   20.257580    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758304    3.090198   20.285974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351056    6.193696   19.666684    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352083    7.082509   18.551456    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105805    6.822554   20.088641    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044836    9.027356   19.669168    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201589    8.962547   18.575180    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785696    8.479846   19.691586    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402767    9.314782   18.510284    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669924    5.887791   20.059489    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600252    7.605489   20.070623    ( 0.0000,  0.0000,  0.0000)
  66 O      7.448327    2.572152   19.341075    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053769    4.490370   19.586695    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329470    0.415886   19.531289    ( 0.0000,  0.0000,  0.0000)
  69 O      5.339580    2.307866   20.588849    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477938    7.029386   19.564472    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055024    8.936635   19.584724    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338364    4.852561   19.527143    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103585    6.755428   20.448603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:20  -6.29   +inf  -269.792881    2             
iter:   2  19:46:25  -7.42  -4.67  -269.792876    2             
iter:   3  19:47:30  -8.10  -4.75  -269.792883    2             

Converged after 3 iterations.

Dipole moment: (45.934202, -8.906460, 0.810851) |e|*Ang

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

Kinetic:       -620.164677
Potential:     +464.432066
External:        +0.000000
XC:            -124.731139
Entropy (-ST):   -0.521940
Local:          +10.931837
--------------------------
Free energy:   -270.053853
Extrapolated:  -269.792883

Fermi level: -1.65503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93737    0.23598
  0   296     -1.91806    0.23320
  0   297     -1.75973    0.18505
  0   298     -1.37749    0.01467

  1   295     -1.97877    0.24055
  1   296     -1.95402    0.23803
  1   297     -1.87905    0.22595
  1   298     -1.74866    0.17959


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00077    0.03515
  1 Cu    0.00050    0.00112    0.04162
  2 Cu    0.00257    0.00108    0.04329
  3 Cu    0.00159    0.00141    0.04471
  4 Cu    0.01018   -0.01332   -0.02917
  5 Cu    0.01199   -0.00743   -0.02450
  6 Cu   -0.01168   -0.01983   -0.02524
  7 Cu   -0.00568   -0.01684   -0.01526
  8 Cu    0.01210   -0.00718   -0.01234
  9 Cu    0.00311    0.00221    0.00598
 10 Cu   -0.00405   -0.00176    0.00270
 11 Cu   -0.00394    0.00210    0.00118
 12 Cu   -0.00572    0.00938   -0.01031
 13 Cu    0.00123    0.00343    0.00171
 14 Cu    0.00176   -0.00188    0.02034
 15 Cu   -0.00838    0.00076    0.01623
 16 Cu   -0.00121   -0.00071    0.04815
 17 Cu    0.00006    0.00122    0.03654
 18 Cu    0.00109    0.00143    0.03625
 19 Cu   -0.00219    0.00046    0.04547
 20 Cu   -0.00914   -0.02687   -0.01868
 21 Cu   -0.00088   -0.01493   -0.00588
 22 Cu   -0.01184   -0.00143   -0.03745
 23 Cu   -0.00020   -0.00140    0.00631
 24 Cu   -0.00130   -0.00108    0.00605
 25 Cu   -0.00104    0.00855   -0.00222
 26 Cu    0.00034   -0.00334    0.00639
 27 Cu   -0.00070    0.00026    0.01713
 28 Cu   -0.00027    0.00800    0.01930
 29 Cu   -0.00082    0.00526    0.01137
 30 Cu   -0.00146    0.00064    0.04788
 31 Cu   -0.00078    0.00103    0.03518
 32 Cu   -0.00717   -0.00596   -0.03745
 33 Cu   -0.00164   -0.00941   -0.05508
 34 Cu   -0.00764   -0.00347   -0.00389
 35 Cu   -0.00075    0.00674    0.00273
 36 Cu   -0.00613    0.00040    0.01584
 37 Cu    0.01474   -0.01757   -0.09865
 38 Cu    0.00205    0.00103    0.04262
 39 Cu    0.00341    0.00031    0.04672
 40 Cu   -0.00472   -0.00849   -0.04879
 41 Cu    0.00909   -0.01322   -0.03352
 42 Cu    0.01123   -0.01034   -0.03018
 43 Cu    0.00076    0.00325    0.00266
 44 Cu    0.00070   -0.00111    0.00832
 45 Cu    0.00125    0.00409    0.02028
 46 Cu   -0.00146   -0.00031    0.01267
 47 Cu   -0.00007    0.00406    0.02179
 48 H     0.01238   -0.06008   -0.06299
 49 H     0.03355   -0.02393    0.54640
 50 H    -0.23689   -0.06041    0.05087
 51 H     0.00864   -0.02810    0.00300
 52 H     0.00735   -0.02258   -0.00441
 53 H     0.02914    0.02279   -0.00837
 54 H     0.01329    0.00976   -0.01359
 55 H     0.08406   -0.00647   -0.04448
 56 H     0.06936    0.02594   -0.05002
 57 H    -0.00181    0.01274   -0.00244
 58 H    -0.00280    0.00601   -0.01027
 59 H     0.01564   -0.00122   -0.02229
 60 H     0.01512    0.02667    0.00459
 61 H     0.00320    0.00765   -0.00593
 62 H    -0.01840    0.00965   -0.00795
 63 H     0.01480   -0.00719   -0.01444
 64 H     0.00821   -0.00018   -0.01094
 65 H     0.00741   -0.01121   -0.00355
 66 O    -0.05430   -0.06501   -0.06665
 67 O     0.02515   -0.05215   -0.00097
 68 O    -0.02238    0.03450   -0.01054
 69 O     0.12673   -0.03526   -0.10021
 70 O    -0.01392    0.01201   -0.00677
 71 O     0.01786    0.03324    0.00684
 72 O     0.02201    0.01476   -0.00678
 73 O     0.00861    0.00313   -0.00704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161450    1.465715   14.191448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447330    3.684461   14.190001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736180    1.466269   14.200753    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021098    3.684630   14.202841    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300734    4.403825   16.334060    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018628    2.186234   16.330210    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728974    4.415360   16.288823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445001    2.183809   16.306432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733822    5.918238   14.198447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019586    8.137150   14.200016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300635    5.906284   14.204263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583229    8.142824   14.190869    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587970    6.639335   16.290120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297651    8.858300   16.322253    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018916    6.637526   16.319496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299939    1.457856   14.199917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584026    3.689831   14.189451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159785    4.414079   16.279778    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582563    2.189705   16.292250    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163308    5.916021   14.189308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447258    8.138063   14.189614    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727798    8.864808   16.290991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441984    6.637105   16.309067    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157345    8.865297   16.280999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332363    1.737753   19.495911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288826    2.603802   18.266382    ( 0.0000,  0.0000,  0.0000)
  50 H      6.428605    2.423793   19.913827    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041002    4.565499   19.659323    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203944    4.439249   18.580137    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775840    4.022095   19.608344    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402626    4.939892   18.509993    ( 0.0000,  0.0000,  0.0000)
  55 H      4.841641    1.486797   20.257083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758471    3.090062   20.285375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351228    6.193783   19.666777    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352078    7.082520   18.551590    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105775    6.822336   20.088662    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044856    9.027522   19.669179    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201267    8.961945   18.574899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785528    8.479828   19.691673    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402864    9.314420   18.510255    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669924    5.887565   20.059336    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600211    7.605310   20.070592    ( 0.0000,  0.0000,  0.0000)
  66 O      7.449102    2.572412   19.340814    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053814    4.489772   19.586416    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329721    0.415810   19.531135    ( 0.0000,  0.0000,  0.0000)
  69 O      5.340138    2.307026   20.588097    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477850    7.029459   19.564472    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055106    8.936391   19.584511    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338512    4.852764   19.527012    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103530    6.755324   20.448512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:23  -5.76   +inf  -269.793049    2             
iter:   2  19:54:28  -5.79  -3.91  -269.793040    2             
iter:   3  19:55:34  -6.69  -3.96  -269.792680    2             
iter:   4  19:56:39  -6.96  -4.69  -269.792657    2             
iter:   5  19:57:44  -7.44  -4.89  -269.792668    2             

Converged after 5 iterations.

Dipole moment: (45.947974, -8.874916, 0.811060) |e|*Ang

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

Kinetic:       -620.156767
Potential:     +464.424600
External:        +0.000000
XC:            -124.732391
Entropy (-ST):   -0.521925
Local:          +10.932853
--------------------------
Free energy:   -270.053630
Extrapolated:  -269.792668

Fermi level: -1.65478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93707    0.23598
  0   296     -1.91783    0.23320
  0   297     -1.75950    0.18506
  0   298     -1.37725    0.01467

  1   295     -1.97850    0.24055
  1   296     -1.95378    0.23803
  1   297     -1.87882    0.22595
  1   298     -1.74842    0.17960


No gap

Forces in eV/Ang:
  0 Cu    0.00040   -0.00159    0.03534
  1 Cu    0.00031    0.00086    0.04225
  2 Cu    0.00313    0.00043    0.04354
  3 Cu    0.00159    0.00082    0.04498
  4 Cu    0.01034   -0.01339   -0.02817
  5 Cu    0.01205   -0.00767   -0.02431
  6 Cu   -0.01166   -0.01954   -0.02419
  7 Cu   -0.00575   -0.01712   -0.01467
  8 Cu    0.01182   -0.00673   -0.01212
  9 Cu    0.00323    0.00154    0.00588
 10 Cu   -0.00371   -0.00134    0.00274
 11 Cu   -0.00352    0.00145    0.00123
 12 Cu   -0.00567    0.00869   -0.01100
 13 Cu    0.00175    0.00353   -0.00026
 14 Cu    0.00201   -0.00226    0.01899
 15 Cu   -0.00837    0.00081    0.01457
 16 Cu   -0.00133    0.00020    0.04884
 17 Cu    0.00001    0.00136    0.03721
 18 Cu    0.00129    0.00230    0.03662
 19 Cu   -0.00239    0.00062    0.04572
 20 Cu   -0.00920   -0.02716   -0.01897
 21 Cu   -0.00039   -0.01470   -0.00590
 22 Cu   -0.01227   -0.00117   -0.03744
 23 Cu    0.00022   -0.00195    0.00592
 24 Cu   -0.00101   -0.00037    0.00572
 25 Cu   -0.00097    0.00800   -0.00275
 26 Cu    0.00006   -0.00285    0.00594
 27 Cu   -0.00076    0.00004    0.01648
 28 Cu   -0.00003    0.00889    0.01805
 29 Cu   -0.00072    0.00493    0.01104
 30 Cu   -0.00165   -0.00012    0.04842
 31 Cu   -0.00058    0.00090    0.03593
 32 Cu   -0.00716   -0.00621   -0.03694
 33 Cu   -0.00180   -0.00945   -0.05440
 34 Cu   -0.00769   -0.00292   -0.00352
 35 Cu   -0.00122    0.00610    0.00279
 36 Cu   -0.00639   -0.00023    0.01474
 37 Cu    0.01418   -0.01748   -0.09845
 38 Cu    0.00196    0.00172    0.04325
 39 Cu    0.00367    0.00069    0.04661
 40 Cu   -0.00489   -0.00852   -0.04920
 41 Cu    0.00932   -0.01318   -0.03424
 42 Cu    0.01119   -0.01014   -0.03020
 43 Cu    0.00033    0.00279    0.00219
 44 Cu    0.00073   -0.00035    0.00801
 45 Cu    0.00139    0.00458    0.01907
 46 Cu   -0.00137   -0.00046    0.01271
 47 Cu   -0.00046    0.00460    0.02073
 48 H     0.01338   -0.06061   -0.06327
 49 H     0.03139   -0.02473    0.55162
 50 H    -0.23349   -0.06177    0.04774
 51 H     0.01419   -0.02838    0.00264
 52 H     0.00994   -0.02346   -0.01227
 53 H     0.03234    0.02783   -0.00806
 54 H     0.01314    0.01029   -0.01864
 55 H     0.06955   -0.03154   -0.05311
 56 H     0.08206    0.00986   -0.04152
 57 H    -0.00479    0.01577   -0.00329
 58 H    -0.00339    0.00612   -0.01492
 59 H     0.01620   -0.00002   -0.02265
 60 H     0.01903    0.02459    0.00469
 61 H     0.00453    0.00923   -0.00446
 62 H    -0.01330    0.01522   -0.00905
 63 H     0.01472   -0.00603   -0.01816
 64 H     0.00959    0.00285   -0.00892
 65 H     0.00557   -0.00809   -0.00521
 66 O    -0.07398   -0.06647   -0.07323
 67 O     0.02339   -0.04265    0.01372
 68 O    -0.02991    0.02936   -0.00461
 69 O     0.11585    0.02991   -0.07962
 70 O    -0.00998    0.00645    0.00065
 71 O     0.01373    0.03735    0.00400
 72 O     0.01603    0.00688    0.00351
 73 O     0.00735   -0.00598   -0.00516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161475    1.465697   14.191430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447329    3.684471   14.190035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736185    1.466271   14.200791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021133    3.684630   14.202877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300785    4.403810   16.334093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018634    2.186211   16.330231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728999    4.415369   16.288811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445012    2.183788   16.306472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733842    5.918224   14.198437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019589    8.137123   14.200026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300655    5.906283   14.204283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583229    8.142810   14.190911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587991    6.639315   16.290166    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297658    8.858256   16.322279    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018940    6.637508   16.319505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299929    1.457825   14.199915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584040    3.689852   14.189404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159788    4.414070   16.279810    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582569    2.189717   16.292178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163310    5.916019   14.189332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447273    8.138042   14.189608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727810    8.864775   16.290968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442014    6.637099   16.309056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157363    8.865255   16.280983    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332883    1.737907   19.495760    ( 0.0000,  0.0000,  0.0000)
  49 H      7.290090    2.604136   18.265780    ( 0.0000,  0.0000,  0.0000)
  50 H      6.429131    2.423957   19.913295    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040885    4.565235   19.659426    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203617    4.439085   18.579959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775951    4.022139   19.608050    ( 0.0000,  0.0000,  0.0000)
  54 H      1.402888    4.940148   18.509986    ( 0.0000,  0.0000,  0.0000)
  55 H      4.842328    1.486561   20.256439    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758842    3.089704   20.284773    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351410    6.193899   19.666880    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352064    7.082533   18.551710    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105740    6.822086   20.088687    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044909    9.027681   19.669202    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200913    8.961251   18.574625    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785391    8.479827   19.691771    ( 0.0000,  0.0000,  0.0000)
  63 H      1.402975    9.314006   18.510205    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669938    5.887317   20.059166    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600138    7.605118   20.070537    ( 0.0000,  0.0000,  0.0000)
  66 O      7.449878    2.572742   19.340429    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053931    4.489157   19.586173    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329992    0.415732   19.530964    ( 0.0000,  0.0000,  0.0000)
  69 O      5.340726    2.306377   20.587375    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477768    7.029539   19.564491    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055178    8.936106   19.584217    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338673    4.852977   19.526920    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103463    6.755163   20.448420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:40  -5.46   +inf  -269.793068    2             
iter:   2  20:01:45  -5.60  -3.83  -269.792969    2             
iter:   3  20:02:51  -6.45  -3.87  -269.792418    2             
iter:   4  20:03:56  -6.30  -4.63  -269.792384    2             
iter:   5  20:05:01  -7.33  -4.85  -269.792389    2             
iter:   6  20:06:07  -7.80  -4.88  -269.792382    2             

Converged after 6 iterations.

Dipole moment: (45.964201, -8.837734, 0.811707) |e|*Ang

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

Kinetic:       -620.175579
Potential:     +464.440726
External:        +0.000000
XC:            -124.729371
Entropy (-ST):   -0.521926
Local:          +10.932805
--------------------------
Free energy:   -270.053345
Extrapolated:  -269.792382

Fermi level: -1.65472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93703    0.23598
  0   296     -1.91777    0.23320
  0   297     -1.75945    0.18506
  0   298     -1.37719    0.01467

  1   295     -1.97847    0.24055
  1   296     -1.95372    0.23803
  1   297     -1.87855    0.22591
  1   298     -1.74837    0.17960


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00012    0.03452
  1 Cu    0.00061    0.00097    0.04119
  2 Cu    0.00272    0.00177    0.04267
  3 Cu    0.00138    0.00105    0.04415
  4 Cu    0.01019   -0.01387   -0.02888
  5 Cu    0.01190   -0.00653   -0.02497
  6 Cu   -0.01166   -0.02022   -0.02555
  7 Cu   -0.00570   -0.01604   -0.01561
  8 Cu    0.01213   -0.00647   -0.01320
  9 Cu    0.00333    0.00117    0.00490
 10 Cu   -0.00421   -0.00096    0.00130
 11 Cu   -0.00420    0.00109    0.00005
 12 Cu   -0.00578    0.00873   -0.01121
 13 Cu    0.00152    0.00384   -0.00106
 14 Cu    0.00137   -0.00212    0.01912
 15 Cu   -0.00866    0.00121    0.01374
 16 Cu   -0.00113   -0.00126    0.04768
 17 Cu   -0.00004    0.00124    0.03615
 18 Cu    0.00129    0.00087    0.03567
 19 Cu   -0.00206    0.00044    0.04480
 20 Cu   -0.00892   -0.02650   -0.01956
 21 Cu   -0.00049   -0.01580   -0.00647
 22 Cu   -0.01200   -0.00205   -0.03820
 23 Cu   -0.00038   -0.00224    0.00560
 24 Cu   -0.00131    0.00003    0.00480
 25 Cu   -0.00101    0.00782   -0.00337
 26 Cu    0.00058   -0.00236    0.00495
 27 Cu   -0.00019   -0.00007    0.01627
 28 Cu    0.00039    0.00902    0.01749
 29 Cu   -0.00118    0.00449    0.01093
 30 Cu   -0.00139    0.00129    0.04732
 31 Cu   -0.00066    0.00093    0.03479
 32 Cu   -0.00706   -0.00528   -0.03800
 33 Cu   -0.00159   -0.01000   -0.05543
 34 Cu   -0.00747   -0.00269   -0.00481
 35 Cu   -0.00066    0.00555    0.00193
 36 Cu   -0.00576   -0.00023    0.01453
 37 Cu    0.01478   -0.01761   -0.09883
 38 Cu    0.00177    0.00034    0.04225
 39 Cu    0.00339    0.00053    0.04586
 40 Cu   -0.00500   -0.00798   -0.04954
 41 Cu    0.00915   -0.01267   -0.03455
 42 Cu    0.01106   -0.01122   -0.03051
 43 Cu    0.00097    0.00261    0.00171
 44 Cu    0.00054   -0.00004    0.00734
 45 Cu    0.00084    0.00453    0.01756
 46 Cu   -0.00149   -0.00100    0.01250
 47 Cu   -0.00041    0.00472    0.01974
 48 H     0.01328   -0.05898   -0.06395
 49 H     0.03020   -0.02475    0.55348
 50 H    -0.23141   -0.06333    0.04559
 51 H     0.02319   -0.02946    0.00195
 52 H     0.01131   -0.02442   -0.01722
 53 H     0.03485    0.03137   -0.00778
 54 H     0.01344    0.01087   -0.02130
 55 H     0.06285   -0.04407   -0.05852
 56 H     0.08762    0.00273   -0.03781
 57 H    -0.00718    0.01875   -0.00394
 58 H    -0.00388    0.00620   -0.01847
 59 H     0.01627    0.00108   -0.02295
 60 H     0.02159    0.02329    0.00471
 61 H     0.00587    0.00980   -0.00689
 62 H    -0.00898    0.02055   -0.00990
 63 H     0.01498   -0.00547   -0.02226
 64 H     0.01063    0.00489   -0.00754
 65 H     0.00486   -0.00655   -0.00639
 66 O    -0.07985   -0.06848   -0.07173
 67 O     0.01190   -0.03702    0.02402
 68 O    -0.03742    0.02271    0.00358
 69 O     0.11295    0.06765   -0.07245
 70 O    -0.00576    0.00166    0.00742
 71 O     0.01013    0.03949    0.00927
 72 O     0.01284    0.00089    0.00923
 73 O     0.00645   -0.01219   -0.00447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161499    1.465686   14.191417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447330    3.684469   14.190069    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736192    1.466281   14.200830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021173    3.684618   14.202915    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300846    4.403784   16.334128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018646    2.186185   16.330230    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729024    4.415375   16.288785    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445024    2.183765   16.306490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733864    5.918201   14.198424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019594    8.137105   14.200030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300681    5.906271   14.204301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583232    8.142799   14.190946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588021    6.639289   16.290220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297673    8.858215   16.322292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018967    6.637480   16.319514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299921    1.457801   14.199922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584057    3.689861   14.189359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159794    4.414056   16.279833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582571    2.189727   16.292124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163311    5.916010   14.189355    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447288    8.138029   14.189594    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727820    8.864741   16.290921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442046    6.637084   16.309048    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157381    8.865215   16.280949    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333551    1.738124   19.495557    ( 0.0000,  0.0000,  0.0000)
  49 H      7.291508    2.604522   18.265147    ( 0.0000,  0.0000,  0.0000)
  50 H      6.429857    2.424153   19.912562    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040862    4.564905   19.659531    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203294    4.438829   18.579650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776142    4.022275   19.607705    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403206    4.940457   18.509903    ( 0.0000,  0.0000,  0.0000)
  55 H      4.842967    1.485881   20.255589    ( 0.0000,  0.0000,  0.0000)
  56 H      4.759511    3.089017   20.284233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351575    6.194083   19.666983    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352036    7.082549   18.551771    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105702    6.821816   20.088712    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045033    9.027820   19.669241    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200547    8.960476   18.574334    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785342    8.479908   19.691871    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403101    9.313546   18.510085    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669980    5.887068   20.058993    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600023    7.604932   20.070439    ( 0.0000,  0.0000,  0.0000)
  66 O      7.450579    2.573127   19.339931    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053992    4.488586   19.586099    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330195    0.415574   19.530873    ( 0.0000,  0.0000,  0.0000)
  69 O      5.341323    2.306402   20.586784    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477743    7.029565   19.564612    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055197    8.935808   19.583903    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338810    4.853127   19.526939    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103371    6.754863   20.448332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:40  -5.64   +inf  -269.792465    2             
iter:   2  20:09:46  -6.10  -4.02  -269.792252    2             
iter:   3  20:10:51  -6.87  -4.12  -269.792146    2             
iter:   4  20:11:56  -6.25  -4.59  -269.792127    2             
iter:   5  20:13:02  -7.40  -4.76  -269.792130    2             

Converged after 5 iterations.

Dipole moment: (45.981026, -8.801516, 0.811512) |e|*Ang

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

Kinetic:       -620.242931
Potential:     +464.500157
External:        +0.000000
XC:            -124.720280
Entropy (-ST):   -0.521914
Local:          +10.931880
--------------------------
Free energy:   -270.053087
Extrapolated:  -269.792130

Fermi level: -1.65485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93712    0.23597
  0   296     -1.91790    0.23320
  0   297     -1.75957    0.18506
  0   298     -1.37735    0.01467

  1   295     -1.97859    0.24055
  1   296     -1.95386    0.23803
  1   297     -1.87863    0.22590
  1   298     -1.74853    0.17961


No gap

Forces in eV/Ang:
  0 Cu    0.00026   -0.00070    0.03478
  1 Cu    0.00044    0.00077    0.04157
  2 Cu    0.00312    0.00146    0.04311
  3 Cu    0.00135    0.00060    0.04421
  4 Cu    0.01027   -0.01378   -0.02844
  5 Cu    0.01189   -0.00710   -0.02513
  6 Cu   -0.01141   -0.01984   -0.02515
  7 Cu   -0.00576   -0.01665   -0.01544
  8 Cu    0.01201   -0.00661   -0.01372
  9 Cu    0.00333    0.00148    0.00439
 10 Cu   -0.00412   -0.00127    0.00093
 11 Cu   -0.00414    0.00148   -0.00038
 12 Cu   -0.00641    0.00938   -0.01124
 13 Cu    0.00101    0.00396   -0.00058
 14 Cu    0.00149   -0.00204    0.02035
 15 Cu   -0.00836    0.00134    0.01423
 16 Cu   -0.00122   -0.00062    0.04847
 17 Cu   -0.00004    0.00136    0.03702
 18 Cu    0.00143    0.00145    0.03607
 19 Cu   -0.00225    0.00057    0.04546
 20 Cu   -0.00899   -0.02690   -0.01953
 21 Cu   -0.00003   -0.01519   -0.00633
 22 Cu   -0.01232   -0.00158   -0.03804
 23 Cu   -0.00032   -0.00192    0.00523
 24 Cu   -0.00124   -0.00017    0.00422
 25 Cu   -0.00103    0.00794   -0.00406
 26 Cu    0.00050   -0.00270    0.00415
 27 Cu   -0.00037    0.00013    0.01680
 28 Cu    0.00015    0.00853    0.01812
 29 Cu   -0.00110    0.00456    0.01175
 30 Cu   -0.00151    0.00078    0.04802
 31 Cu   -0.00049    0.00083    0.03553
 32 Cu   -0.00697   -0.00575   -0.03787
 33 Cu   -0.00184   -0.00987   -0.05525
 34 Cu   -0.00751   -0.00283   -0.00532
 35 Cu   -0.00086    0.00587    0.00152
 36 Cu   -0.00558    0.00023    0.01486
 37 Cu    0.01488   -0.01811   -0.10008
 38 Cu    0.00171    0.00077    0.04300
 39 Cu    0.00359    0.00084    0.04613
 40 Cu   -0.00507   -0.00813   -0.04959
 41 Cu    0.00931   -0.01283   -0.03476
 42 Cu    0.01094   -0.01058   -0.03038
 43 Cu    0.00081    0.00278    0.00109
 44 Cu    0.00048   -0.00025    0.00682
 45 Cu    0.00101    0.00449    0.01805
 46 Cu   -0.00160   -0.00113    0.01305
 47 Cu   -0.00047    0.00443    0.02029
 48 H     0.01255   -0.05518   -0.06527
 49 H     0.02995   -0.02366    0.55179
 50 H    -0.23118   -0.06178    0.04434
 51 H     0.02770   -0.03085    0.00219
 52 H     0.01055   -0.02540   -0.01236
 53 H     0.03384    0.02970   -0.00715
 54 H     0.01380    0.01118   -0.01766
 55 H     0.07306   -0.02726   -0.05417
 56 H     0.07921    0.01627   -0.04273
 57 H    -0.00698    0.01847   -0.00363
 58 H    -0.00370    0.00602   -0.01670
 59 H     0.01575    0.00105   -0.02291
 60 H     0.02010    0.02274    0.00471
 61 H     0.00636    0.00873   -0.01095
 62 H    -0.00901    0.01955   -0.00928
 63 H     0.01531   -0.00614   -0.02216
 64 H     0.01011    0.00322   -0.00783
 65 H     0.00575   -0.00886   -0.00642
 66 O    -0.07489   -0.06941   -0.06624
 67 O     0.00179   -0.03572    0.02284
 68 O    -0.04001    0.02017    0.00703
 69 O     0.11476    0.06403   -0.07870
 70 O    -0.00445    0.00099    0.00778
 71 O     0.00931    0.03872    0.01574
 72 O     0.01426    0.00003    0.00721
 73 O     0.00742   -0.01199   -0.00572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161522    1.465681   14.191402    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447334    3.684457   14.190093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736203    1.466293   14.200865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021218    3.684598   14.202949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300910    4.403753   16.334163    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018658    2.186157   16.330210    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729052    4.415378   16.288760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445043    2.183742   16.306489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733892    5.918169   14.198401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019604    8.137094   14.200018    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300712    5.906247   14.204306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583235    8.142790   14.190959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588057    6.639258   16.290292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297696    8.858171   16.322294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018999    6.637438   16.319535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299918    1.457784   14.199933    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584074    3.689860   14.189312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159809    4.414041   16.279851    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582572    2.189727   16.292069    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163310    5.915994   14.189368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447304    8.138023   14.189562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727830    8.864705   16.290852    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442080    6.637058   16.309051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157398    8.865173   16.280900    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334397    1.738485   19.495259    ( 0.0000,  0.0000,  0.0000)
  49 H      7.293095    2.604992   18.264462    ( 0.0000,  0.0000,  0.0000)
  50 H      6.430841    2.424416   19.911557    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041038    4.564470   19.659643    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202977    4.438424   18.579256    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776420    4.022505   19.607304    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403606    4.940835   18.509777    ( 0.0000,  0.0000,  0.0000)
  55 H      4.843721    1.484896   20.254573    ( 0.0000,  0.0000,  0.0000)
  56 H      4.760447    3.088120   20.283731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351721    6.194350   19.667092    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351992    7.082564   18.551780    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105651    6.821519   20.088736    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045227    9.027926   19.669302    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200183    8.959598   18.573966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785413    8.480083   19.691983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403248    9.313023   18.509871    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670054    5.886793   20.058809    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599869    7.604719   20.070285    ( 0.0000,  0.0000,  0.0000)
  66 O      7.451249    2.573567   19.339375    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053817    4.488084   19.586237    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330263    0.415274   19.530945    ( 0.0000,  0.0000,  0.0000)
  69 O      5.341986    2.307257   20.586289    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477817    7.029512   19.564875    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055139    8.935498   19.583677    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338936    4.853176   19.527077    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103264    6.754388   20.448228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:47  -5.29   +inf  -269.792465    2             
iter:   2  20:18:52  -5.76  -3.86  -269.792069    2             
iter:   3  20:19:57  -6.56  -3.92  -269.791794    2             
iter:   4  20:21:02  -5.51  -4.48  -269.791854    2             
iter:   5  20:22:08  -7.14  -4.56  -269.791758    2             
iter:   6  20:23:13  -6.69  -4.72  -269.791728    2             
iter:   7  20:24:18  -7.25  -4.96  -269.791724    2             
iter:   8  20:25:24  -8.30  -5.20  -269.791723    2             

Converged after 8 iterations.

Dipole moment: (45.998745, -8.763827, 0.809920) |e|*Ang

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

Kinetic:       -620.234072
Potential:     +464.490273
External:        +0.000000
XC:            -124.721243
Entropy (-ST):   -0.521913
Local:          +10.934277
--------------------------
Free energy:   -270.052679
Extrapolated:  -269.791723

Fermi level: -1.65588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93814    0.23597
  0   296     -1.91892    0.23320
  0   297     -1.76061    0.18506
  0   298     -1.37838    0.01467

  1   295     -1.97965    0.24056
  1   296     -1.95487    0.23803
  1   297     -1.87971    0.22591
  1   298     -1.74957    0.17962


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00078    0.03592
  1 Cu    0.00118    0.00084    0.04288
  2 Cu    0.00163    0.00086    0.04392
  3 Cu    0.00142    0.00131    0.04624
  4 Cu    0.01039   -0.01354   -0.02819
  5 Cu    0.01213   -0.00701   -0.02416
  6 Cu   -0.01214   -0.02061   -0.02525
  7 Cu   -0.00547   -0.01636   -0.01504
  8 Cu    0.01190   -0.00693   -0.01327
  9 Cu    0.00357    0.00171    0.00471
 10 Cu   -0.00425   -0.00132    0.00064
 11 Cu   -0.00457    0.00171    0.00008
 12 Cu   -0.00675    0.00918   -0.01233
 13 Cu    0.00092    0.00372   -0.00010
 14 Cu    0.00180   -0.00241    0.02067
 15 Cu   -0.00871    0.00096    0.01485
 16 Cu   -0.00095   -0.00071    0.04853
 17 Cu   -0.00029    0.00154    0.03635
 18 Cu    0.00129    0.00149    0.03702
 19 Cu   -0.00140    0.00074    0.04544
 20 Cu   -0.00874   -0.02623   -0.01879
 21 Cu   -0.00091   -0.01555   -0.00561
 22 Cu   -0.01165   -0.00131   -0.03778
 23 Cu   -0.00041   -0.00165    0.00584
 24 Cu   -0.00109   -0.00080    0.00482
 25 Cu   -0.00141    0.00858   -0.00267
 26 Cu    0.00041   -0.00283    0.00477
 27 Cu   -0.00077    0.00033    0.01624
 28 Cu    0.00004    0.00891    0.01823
 29 Cu   -0.00098    0.00474    0.01067
 30 Cu   -0.00111    0.00049    0.04824
 31 Cu   -0.00126    0.00063    0.03595
 32 Cu   -0.00747   -0.00597   -0.03744
 33 Cu   -0.00122   -0.00982   -0.05493
 34 Cu   -0.00717   -0.00326   -0.00489
 35 Cu   -0.00059    0.00572    0.00269
 36 Cu   -0.00537   -0.00039    0.01457
 37 Cu    0.01557   -0.01855   -0.10103
 38 Cu    0.00157    0.00122    0.04304
 39 Cu    0.00300    0.00044    0.04711
 40 Cu   -0.00520   -0.00813   -0.04875
 41 Cu    0.00922   -0.01290   -0.03355
 42 Cu    0.01123   -0.01099   -0.02978
 43 Cu    0.00138    0.00323    0.00178
 44 Cu    0.00050   -0.00088    0.00700
 45 Cu    0.00128    0.00467    0.01890
 46 Cu   -0.00126   -0.00112    0.01175
 47 Cu   -0.00045    0.00538    0.02082
 48 H     0.00722   -0.05231   -0.06527
 49 H     0.02412   -0.02499    0.55186
 50 H    -0.23412   -0.05991    0.04657
 51 H     0.01815   -0.02850    0.00324
 52 H     0.00874   -0.02327    0.00623
 53 H     0.02810    0.02256   -0.00454
 54 H     0.01270    0.01013   -0.00663
 55 H     0.09658    0.01984   -0.03199
 56 H     0.04928    0.05319   -0.05368
 57 H    -0.00398    0.01140   -0.00305
 58 H    -0.00236    0.00542   -0.00767
 59 H     0.01543    0.00163   -0.02242
 60 H     0.01271    0.02295    0.00618
 61 H     0.00806    0.01230   -0.00904
 62 H    -0.01645    0.00817   -0.00652
 63 H     0.01386   -0.00441   -0.01317
 64 H     0.00625   -0.00247   -0.00973
 65 H     0.00949   -0.01473   -0.00304
 66 O    -0.07251   -0.09012   -0.06696
 67 O     0.01611   -0.02448   -0.00764
 68 O    -0.03324    0.03954   -0.00987
 69 O     0.11044   -0.05887   -0.07229
 70 O    -0.01348    0.00756   -0.00635
 71 O     0.02516    0.04884    0.01457
 72 O     0.01820    0.01093   -0.00891
 73 O     0.00687    0.00557   -0.00599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161540    1.465677   14.191394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447345    3.684438   14.190113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736216    1.466307   14.200890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021263    3.684572   14.202987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300972    4.403714   16.334181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018669    2.186123   16.330179    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729089    4.415369   16.288743    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445062    2.183714   16.306478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733922    5.918134   14.198377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019619    8.137081   14.199997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300744    5.906220   14.204321    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583239    8.142779   14.190958    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588095    6.639226   16.290373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297725    8.858133   16.322289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019039    6.637385   16.319548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299925    1.457769   14.199955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584095    3.689844   14.189285    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159836    4.414015   16.279856    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582587    2.189708   16.291990    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163316    5.915979   14.189380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447321    8.138015   14.189513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727846    8.864672   16.290774    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442122    6.637018   16.309042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157415    8.865146   16.280844    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335333    1.739045   19.494855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.294730    2.605524   18.263755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.432031    2.424780   19.910321    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041267    4.563962   19.659778    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202650    4.437876   18.579101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776693    4.022709   19.606891    ( 0.0000,  0.0000,  0.0000)
  54 H      1.404077    4.941262   18.509795    ( 0.0000,  0.0000,  0.0000)
  55 H      4.845024    1.484404   20.253805    ( 0.0000,  0.0000,  0.0000)
  56 H      4.761165    3.087644   20.283114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351897    6.194583   19.667215    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351957    7.082568   18.551890    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105585    6.821205   20.088766    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045373    9.028010   19.669415    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199863    8.958701   18.573559    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785487    8.480164   19.692153    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403391    9.312471   18.509712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670098    5.886391   20.058580    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599738    7.604379   20.070129    ( 0.0000,  0.0000,  0.0000)
  66 O      7.451923    2.573713   19.338755    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053640    4.487830   19.586090    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330298    0.415156   19.530906    ( 0.0000,  0.0000,  0.0000)
  69 O      5.342685    2.306878   20.586013    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477843    7.029486   19.565049    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055270    8.935363   19.583538    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339122    4.853302   19.527064    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103133    6.754026   20.448099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:14  -5.77   +inf  -269.791346    3             
iter:   2  20:28:19  -6.89  -4.38  -269.791320    2             
iter:   3  20:29:24  -7.39  -4.49  -269.791332    2             
iter:   4  20:30:30  -6.99  -4.57  -269.791326    2             
iter:   5  20:31:35  -7.45  -4.72  -269.791305    2             

Converged after 5 iterations.

Dipole moment: (46.017545, -8.737078, 0.809236) |e|*Ang

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

Kinetic:       -620.214636
Potential:     +464.474459
External:        +0.000000
XC:            -124.729185
Entropy (-ST):   -0.521925
Local:          +10.939020
--------------------------
Free energy:   -270.052267
Extrapolated:  -269.791305

Fermi level: -1.65673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93904    0.23598
  0   296     -1.91976    0.23320
  0   297     -1.76147    0.18507
  0   298     -1.37919    0.01467

  1   295     -1.98054    0.24056
  1   296     -1.95573    0.23803
  1   297     -1.88037    0.22587
  1   298     -1.75041    0.17962


No gap

Forces in eV/Ang:
  0 Cu    0.00158   -0.00069    0.03501
  1 Cu    0.00132    0.00090    0.04206
  2 Cu    0.00129    0.00083    0.04304
  3 Cu    0.00144    0.00161    0.04553
  4 Cu    0.01043   -0.01335   -0.02899
  5 Cu    0.01224   -0.00694   -0.02480
  6 Cu   -0.01226   -0.02076   -0.02614
  7 Cu   -0.00546   -0.01627   -0.01581
  8 Cu    0.01208   -0.00731   -0.01344
  9 Cu    0.00370    0.00196    0.00420
 10 Cu   -0.00430   -0.00168    0.00063
 11 Cu   -0.00493    0.00193   -0.00026
 12 Cu   -0.00709    0.00975   -0.01318
 13 Cu    0.00047    0.00331   -0.00060
 14 Cu    0.00191   -0.00237    0.01813
 15 Cu   -0.00818    0.00042    0.01425
 16 Cu   -0.00089   -0.00083    0.04746
 17 Cu   -0.00034    0.00155    0.03512
 18 Cu    0.00121    0.00135    0.03622
 19 Cu   -0.00121    0.00073    0.04438
 20 Cu   -0.00869   -0.02616   -0.01933
 21 Cu   -0.00114   -0.01573   -0.00617
 22 Cu   -0.01142   -0.00130   -0.03852
 23 Cu   -0.00058   -0.00116    0.00611
 24 Cu   -0.00121   -0.00092    0.00540
 25 Cu   -0.00166    0.00900   -0.00235
 26 Cu    0.00041   -0.00290    0.00519
 27 Cu   -0.00121    0.00100    0.01511
 28 Cu   -0.00065    0.00831    0.01753
 29 Cu   -0.00097    0.00586    0.01026
 30 Cu   -0.00100    0.00054    0.04726
 31 Cu   -0.00144    0.00063    0.03498
 32 Cu   -0.00756   -0.00595   -0.03817
 33 Cu   -0.00105   -0.00969   -0.05575
 34 Cu   -0.00744   -0.00360   -0.00509
 35 Cu   -0.00064    0.00604    0.00257
 36 Cu   -0.00581   -0.00015    0.01322
 37 Cu    0.01526   -0.01914   -0.10384
 38 Cu    0.00160    0.00122    0.04204
 39 Cu    0.00284    0.00023    0.04619
 40 Cu   -0.00522   -0.00821   -0.04930
 41 Cu    0.00920   -0.01298   -0.03404
 42 Cu    0.01127   -0.01113   -0.03043
 43 Cu    0.00153    0.00353    0.00190
 44 Cu    0.00051   -0.00100    0.00758
 45 Cu    0.00147    0.00447    0.02015
 46 Cu   -0.00121    0.00017    0.01130
 47 Cu   -0.00020    0.00471    0.02058
 48 H     0.01135   -0.05619   -0.06449
 49 H     0.02497   -0.02356    0.54724
 50 H    -0.23150   -0.06070    0.04610
 51 H     0.00615   -0.02902    0.00494
 52 H     0.00751   -0.02517    0.00636
 53 H     0.02587    0.01911   -0.00416
 54 H     0.01382    0.01105   -0.00506
 55 H     0.09843    0.02029   -0.03282
 56 H     0.05085    0.05005   -0.05365
 57 H    -0.00156    0.00869   -0.00186
 58 H    -0.00183    0.00521   -0.00475
 59 H     0.01444    0.00096   -0.02171
 60 H     0.01460    0.02249    0.00657
 61 H     0.00639    0.00949   -0.00444
 62 H    -0.01848    0.00439   -0.00473
 63 H     0.01434   -0.00623   -0.00939
 64 H     0.00530   -0.00349   -0.01002
 65 H     0.00946   -0.01635   -0.00301
 66 O    -0.06920   -0.07711   -0.05330
 67 O     0.01780   -0.03856   -0.00264
 68 O    -0.02836    0.03473   -0.00689
 69 O     0.10843   -0.05513   -0.08607
 70 O    -0.01175    0.00942   -0.00729
 71 O     0.01665    0.03718    0.01544
 72 O     0.02127    0.01247   -0.01100
 73 O     0.00996    0.00569   -0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161559    1.465666   14.191387    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447368    3.684417   14.190120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736230    1.466315   14.200904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021299    3.684544   14.203022    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301024    4.403676   16.334158    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018673    2.186074   16.330126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729138    4.415347   16.288687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445092    2.183666   16.306443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733953    5.918104   14.198359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019639    8.137064   14.199979    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300772    5.906200   14.204354    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583243    8.142765   14.190952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588125    6.639205   16.290442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297748    8.858092   16.322259    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019089    6.637342   16.319541    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299938    1.457747   14.199986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584121    3.689819   14.189280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159867    4.413979   16.279820    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582615    2.189648   16.291799    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163335    5.915970   14.189396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447340    8.138001   14.189457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727872    8.864639   16.290715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442173    6.636988   16.309007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157438    8.865126   16.280777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336452    1.739753   19.494327    ( 0.0000,  0.0000,  0.0000)
  49 H      7.296400    2.606152   18.263033    ( 0.0000,  0.0000,  0.0000)
  50 H      6.433460    2.425235   19.908840    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041310    4.563350   19.659975    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202304    4.437091   18.579253    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776917    4.022812   19.606476    ( 0.0000,  0.0000,  0.0000)
  54 H      1.404659    4.941760   18.510019    ( 0.0000,  0.0000,  0.0000)
  55 H      4.847062    1.484525   20.253364    ( 0.0000,  0.0000,  0.0000)
  56 H      4.761682    3.087625   20.282403    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352163    6.194717   19.667379    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351945    7.082555   18.552183    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105484    6.820861   20.088810    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045507    9.028069   19.669601    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199578    8.957758   18.573220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785519    8.480058   19.692428    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403538    9.311857   18.509698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670089    5.885817   20.058289    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599640    7.603852   20.069970    ( 0.0000,  0.0000,  0.0000)
  66 O      7.452658    2.573764   19.338339    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053514    4.487572   19.585715    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330392    0.415173   19.530786    ( 0.0000,  0.0000,  0.0000)
  69 O      5.343448    2.305086   20.585725    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477845    7.029532   19.565092    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055463    8.935223   19.583528    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339446    4.853555   19.526824    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103036    6.753807   20.447901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:41  -5.34   +inf  -269.791676    2             
iter:   2  20:37:46  -5.60  -3.77  -269.791296    2             
iter:   3  20:38:51  -6.40  -3.86  -269.790928    2             
iter:   4  20:39:56  -5.67  -4.38  -269.790914    2             
iter:   5  20:41:02  -6.74  -4.44  -269.790834    2             
iter:   6  20:42:07  -6.32  -4.52  -269.790849    2             
iter:   7  20:43:12  -7.41  -4.87  -269.790836    2             

Converged after 7 iterations.

Dipole moment: (46.035161, -8.703388, 0.807919) |e|*Ang

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

Kinetic:       -620.218234
Potential:     +464.489764
External:        +0.000000
XC:            -124.739615
Entropy (-ST):   -0.521902
Local:          +10.938200
--------------------------
Free energy:   -270.051787
Extrapolated:  -269.790836

Fermi level: -1.65736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93967    0.23598
  0   296     -1.92037    0.23319
  0   297     -1.76207    0.18505
  0   298     -1.37986    0.01467

  1   295     -1.98121    0.24056
  1   296     -1.95638    0.23803
  1   297     -1.88108    0.22589
  1   298     -1.75109    0.17964


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00091    0.03590
  1 Cu    0.00110    0.00084    0.04277
  2 Cu    0.00189    0.00088    0.04408
  3 Cu    0.00138    0.00121    0.04590
  4 Cu    0.01052   -0.01342   -0.02799
  5 Cu    0.01223   -0.00730   -0.02437
  6 Cu   -0.01209   -0.02039   -0.02531
  7 Cu   -0.00551   -0.01672   -0.01491
  8 Cu    0.01231   -0.00769   -0.01345
  9 Cu    0.00364    0.00230    0.00461
 10 Cu   -0.00423   -0.00223    0.00107
 11 Cu   -0.00465    0.00223   -0.00021
 12 Cu   -0.00627    0.00943   -0.01074
 13 Cu    0.00070    0.00401    0.00007
 14 Cu    0.00154   -0.00205    0.01813
 15 Cu   -0.00847    0.00103    0.01546
 16 Cu   -0.00102   -0.00048    0.04871
 17 Cu   -0.00033    0.00147    0.03692
 18 Cu    0.00140    0.00168    0.03713
 19 Cu   -0.00152    0.00064    0.04591
 20 Cu   -0.00878   -0.02661   -0.01867
 21 Cu   -0.00055   -0.01527   -0.00555
 22 Cu   -0.01184   -0.00095   -0.03782
 23 Cu   -0.00043   -0.00097    0.00656
 24 Cu   -0.00137   -0.00119    0.00578
 25 Cu   -0.00137    0.00909   -0.00232
 26 Cu    0.00055   -0.00353    0.00546
 27 Cu   -0.00054    0.00036    0.01570
 28 Cu   -0.00038    0.00786    0.01773
 29 Cu   -0.00139    0.00559    0.01128
 30 Cu   -0.00120    0.00042    0.04859
 31 Cu   -0.00117    0.00067    0.03600
 32 Cu   -0.00749   -0.00629   -0.03742
 33 Cu   -0.00126   -0.00966   -0.05516
 34 Cu   -0.00764   -0.00392   -0.00527
 35 Cu   -0.00068    0.00662    0.00227
 36 Cu   -0.00599   -0.00037    0.01446
 37 Cu    0.01551   -0.01754   -0.09953
 38 Cu    0.00154    0.00130    0.04328
 39 Cu    0.00314    0.00044    0.04724
 40 Cu   -0.00528   -0.00838   -0.04876
 41 Cu    0.00940   -0.01308   -0.03371
 42 Cu    0.01115   -0.01064   -0.02978
 43 Cu    0.00130    0.00363    0.00248
 44 Cu    0.00067   -0.00117    0.00844
 45 Cu    0.00107    0.00333    0.02174
 46 Cu   -0.00116    0.00018    0.01249
 47 Cu    0.00017    0.00388    0.02179
 48 H     0.01194   -0.07039   -0.05938
 49 H     0.01832   -0.02509    0.54589
 50 H    -0.23711   -0.07046    0.05543
 51 H    -0.00083   -0.02591    0.00468
 52 H     0.01177   -0.02331   -0.01095
 53 H     0.02820    0.02529   -0.00355
 54 H     0.01270    0.01144   -0.01871
 55 H     0.05747   -0.03264   -0.05147
 56 H     0.07564    0.00578   -0.03262
 57 H    -0.00459    0.01043   -0.00341
 58 H    -0.00232    0.00544   -0.01226
 59 H     0.01493    0.00329   -0.02195
 60 H     0.02005    0.02185    0.00576
 61 H     0.00587    0.01332    0.00736
 62 H    -0.01580    0.01069   -0.00620
 63 H     0.01444   -0.00409   -0.01111
 64 H     0.00817    0.00510   -0.00618
 65 H     0.00621   -0.00785   -0.00528
 66 O    -0.07044   -0.06403   -0.07077
 67 O     0.04406   -0.03249    0.01874
 68 O    -0.03147    0.03706   -0.01157
 69 O     0.11632    0.07668   -0.07100
 70 O    -0.01134    0.00628   -0.00025
 71 O     0.01387    0.03907   -0.00856
 72 O     0.01360    0.00665    0.00794
 73 O     0.00627   -0.01377   -0.00462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161585    1.465636   14.191383    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447404    3.684401   14.190119    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736249    1.466303   14.200914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021333    3.684521   14.203054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301082    4.403630   16.334147    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018673    2.186024   16.330065    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729196    4.415318   16.288585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445131    2.183611   16.306407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733986    5.918086   14.198356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019658    8.137035   14.199970    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300801    5.906188   14.204406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583251    8.142730   14.190943    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588162    6.639181   16.290502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297770    8.858036   16.322200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019138    6.637300   16.319531    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299952    1.457712   14.200020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584151    3.689798   14.189292    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159902    4.413929   16.279761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582664    2.189584   16.291584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163363    5.915972   14.189426    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447368    8.137976   14.189413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727900    8.864578   16.290713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442238    6.636970   16.308967    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157479    8.865090   16.280718    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337786    1.740289   19.493785    ( 0.0000,  0.0000,  0.0000)
  49 H      7.297904    2.606859   18.262201    ( 0.0000,  0.0000,  0.0000)
  50 H      6.435042    2.425560   19.907338    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040969    4.562684   19.660236    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202059    4.436042   18.579358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777140    4.022938   19.606082    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405347    4.942341   18.510151    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848967    1.484049   20.252909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.762614    3.087034   20.282176    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352460    6.194771   19.667552    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351950    7.082528   18.552510    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105358    6.820542   20.088860    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045759    9.028098   19.669856    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199340    8.956900   18.573273    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785571    8.479888   19.692787    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403690    9.311235   18.509817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670090    5.885250   20.058021    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599501    7.603321   20.069748    ( 0.0000,  0.0000,  0.0000)
  66 O      7.453443    2.574046   19.337756    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054098    4.487445   19.585611    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330484    0.415404   19.530460    ( 0.0000,  0.0000,  0.0000)
  69 O      5.344529    2.304907   20.585818    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477830    7.029586   19.565154    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055660    8.935134   19.583095    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339747    4.853816   19.526782    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102889    6.753278   20.447695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:10  -5.51   +inf  -269.790521    3             
iter:   2  20:47:15  -5.94  -3.94  -269.790528    2             
iter:   3  20:48:21  -6.81  -4.00  -269.790284    2             
iter:   4  20:49:26  -6.47  -4.52  -269.790280    3             
iter:   5  20:50:31  -7.37  -4.60  -269.790281    2             
iter:   6  20:51:37  -7.11  -4.75  -269.790276    2             
iter:   7  20:52:42  -7.28  -4.89  -269.790257    2             
iter:   8  20:53:47  -8.25  -5.01  -269.790258    2             

Converged after 8 iterations.

Dipole moment: (46.052669, -8.668454, 0.808219) |e|*Ang

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

Kinetic:       -620.105161
Potential:     +464.391814
External:        +0.000000
XC:            -124.751627
Entropy (-ST):   -0.521921
Local:          +10.935676
--------------------------
Free energy:   -270.051219
Extrapolated:  -269.790258

Fermi level: -1.65742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93975    0.23598
  0   296     -1.92041    0.23319
  0   297     -1.76214    0.18506
  0   298     -1.37988    0.01467

  1   295     -1.98132    0.24057
  1   296     -1.95642    0.23803
  1   297     -1.88099    0.22585
  1   298     -1.75116    0.17964


No gap

Forces in eV/Ang:
  0 Cu    0.00142   -0.00130    0.03495
  1 Cu    0.00120    0.00055    0.04228
  2 Cu    0.00155    0.00034    0.04299
  3 Cu    0.00139    0.00118    0.04573
  4 Cu    0.01052   -0.01338   -0.02852
  5 Cu    0.01225   -0.00720   -0.02488
  6 Cu   -0.01222   -0.02074   -0.02548
  7 Cu   -0.00546   -0.01653   -0.01556
  8 Cu    0.01207   -0.00724   -0.01385
  9 Cu    0.00325    0.00189    0.00392
 10 Cu   -0.00435   -0.00192    0.00023
 11 Cu   -0.00429    0.00202   -0.00079
 12 Cu   -0.00590    0.00856   -0.01327
 13 Cu    0.00120    0.00393   -0.00138
 14 Cu    0.00132   -0.00290    0.01825
 15 Cu   -0.00901    0.00116    0.01402
 16 Cu   -0.00090   -0.00023    0.04764
 17 Cu   -0.00028    0.00179    0.03515
 18 Cu    0.00116    0.00203    0.03624
 19 Cu   -0.00141    0.00101    0.04430
 20 Cu   -0.00870   -0.02635   -0.01944
 21 Cu   -0.00093   -0.01550   -0.00593
 22 Cu   -0.01144   -0.00103   -0.03816
 23 Cu   -0.00033   -0.00126    0.00569
 24 Cu   -0.00121   -0.00101    0.00513
 25 Cu   -0.00137    0.00857   -0.00278
 26 Cu    0.00058   -0.00298    0.00498
 27 Cu   -0.00079    0.00041    0.01321
 28 Cu   -0.00004    0.00874    0.01599
 29 Cu   -0.00091    0.00582    0.00875
 30 Cu   -0.00112    0.00000    0.04725
 31 Cu   -0.00129    0.00035    0.03516
 32 Cu   -0.00750   -0.00615   -0.03793
 33 Cu   -0.00106   -0.00972   -0.05533
 34 Cu   -0.00728   -0.00345   -0.00580
 35 Cu   -0.00072    0.00620    0.00197
 36 Cu   -0.00621   -0.00136    0.01379
 37 Cu    0.01560   -0.01740   -0.09994
 38 Cu    0.00166    0.00179    0.04215
 39 Cu    0.00298    0.00056    0.04608
 40 Cu   -0.00519   -0.00832   -0.04961
 41 Cu    0.00926   -0.01306   -0.03455
 42 Cu    0.01121   -0.01082   -0.03041
 43 Cu    0.00115    0.00314    0.00158
 44 Cu    0.00051   -0.00084    0.00755
 45 Cu    0.00091    0.00406    0.01676
 46 Cu   -0.00144   -0.00003    0.01080
 47 Cu   -0.00025    0.00475    0.01874
 48 H     0.00752   -0.07162   -0.05816
 49 H     0.01598   -0.02591    0.54437
 50 H    -0.23687   -0.07329    0.06076
 51 H     0.02935   -0.02612    0.00216
 52 H     0.01379   -0.02207   -0.01895
 53 H     0.03046    0.02872   -0.00382
 54 H     0.01280    0.01116   -0.02347
 55 H     0.05479   -0.02864   -0.04847
 56 H     0.07175    0.00628   -0.03139
 57 H    -0.00844    0.01534   -0.00450
 58 H    -0.00318    0.00601   -0.02074
 59 H     0.01399    0.00372   -0.02179
 60 H     0.02172    0.02312    0.00480
 61 H     0.00874    0.01571   -0.00940
 62 H    -0.00939    0.02441   -0.00902
 63 H     0.01502   -0.00299   -0.02499
 64 H     0.00701    0.00318   -0.00775
 65 H     0.00761   -0.00800   -0.00433
 66 O    -0.06240   -0.06513   -0.07208
 67 O     0.00243   -0.03141    0.02683
 68 O    -0.04082    0.02138    0.00811
 69 O     0.11486    0.05918   -0.07723
 70 O    -0.00520    0.00222    0.01041
 71 O     0.01300    0.03863    0.01770
 72 O     0.01505    0.00220    0.01213
 73 O     0.00684   -0.00475   -0.00243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161613    1.465597   14.191363    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447445    3.684380   14.190087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736271    1.466273   14.200890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021376    3.684498   14.203062    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301161    4.403546   16.334078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018685    2.185972   16.329952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729257    4.415257   16.288438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445165    2.183552   16.306322    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734027    5.918073   14.198342    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019681    8.136997   14.199950    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300833    5.906170   14.204465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583265    8.142687   14.190914    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588202    6.639155   16.290471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297801    8.857988   16.322051    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019201    6.637267   16.319438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299977    1.457673   14.200037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584185    3.689770   14.189311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159935    4.413831   16.279651    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582744    2.189515   16.291321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163397    5.915971   14.189445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447402    8.137945   14.189356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727928    8.864503   16.290629    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442313    6.636957   16.308866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157529    8.865060   16.280574    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339235    1.740567   19.493264    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299080    2.607636   18.261210    ( 0.0000,  0.0000,  0.0000)
  50 H      6.436782    2.425629   19.906046    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041097    4.561924   19.660497    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202027    4.434654   18.579176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777439    4.023203   19.605714    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406173    4.943008   18.510014    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850666    1.482936   20.252598    ( 0.0000,  0.0000,  0.0000)
  56 H      4.764002    3.085742   20.282668    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352677    6.194875   19.667698    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351950    7.082500   18.552613    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105177    6.820273   20.088914    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046215    9.028152   19.670169    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199272    8.956281   18.573316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785846    8.480073   19.693159    ( 0.0000,  0.0000,  0.0000)
  63 H      1.403864    9.310651   18.509669    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670068    5.884636   20.057736    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599358    7.602782   20.069471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.454541    2.574601   19.336924    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054291    4.487509   19.586117    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330289    0.415421   19.530484    ( 0.0000,  0.0000,  0.0000)
  69 O      5.346044    2.306224   20.586216    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477982    7.029519   19.565571    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055843    8.935111   19.582966    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340066    4.853952   19.527120    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102702    6.752646   20.447543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:39  -5.32   +inf  -269.789960    3             
iter:   2  20:56:44  -6.42  -4.03  -269.789693    3             
iter:   3  20:57:50  -6.56  -4.26  -269.789648    2             
iter:   4  20:58:55  -6.70  -4.23  -269.789572    2             
iter:   5  21:00:01  -6.46  -4.43  -269.789621    2             
iter:   6  21:01:06  -7.04  -4.62  -269.789588    2             
iter:   7  21:02:12  -6.62  -4.74  -269.789581    2             
iter:   8  21:03:17  -8.14  -4.89  -269.789582    2             

Converged after 8 iterations.

Dipole moment: (46.074834, -8.650735, 0.806740) |e|*Ang

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

Kinetic:       -620.159031
Potential:     +464.434528
External:        +0.000000
XC:            -124.738389
Entropy (-ST):   -0.521911
Local:          +10.934266
--------------------------
Free energy:   -270.050537
Extrapolated:  -269.789582

Fermi level: -1.65857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94088    0.23598
  0   296     -1.92155    0.23319
  0   297     -1.76323    0.18503
  0   298     -1.38108    0.01467

  1   295     -1.98250    0.24057
  1   296     -1.95757    0.23803
  1   297     -1.88206    0.22584
  1   298     -1.75238    0.17968


No gap

Forces in eV/Ang:
  0 Cu    0.00041   -0.00001    0.03475
  1 Cu    0.00079    0.00124    0.04115
  2 Cu    0.00287    0.00217    0.04309
  3 Cu    0.00129    0.00096    0.04377
  4 Cu    0.01063   -0.01389   -0.02798
  5 Cu    0.01208   -0.00659   -0.02491
  6 Cu   -0.01154   -0.02016   -0.02510
  7 Cu   -0.00545   -0.01627   -0.01477
  8 Cu    0.01271   -0.00717   -0.01477
  9 Cu    0.00338    0.00135    0.00413
 10 Cu   -0.00421   -0.00200    0.00063
 11 Cu   -0.00456    0.00132   -0.00148
 12 Cu   -0.00670    0.00918   -0.01307
 13 Cu    0.00030    0.00374   -0.00169
 14 Cu    0.00078   -0.00236    0.02140
 15 Cu   -0.00798    0.00113    0.01346
 16 Cu   -0.00120   -0.00123    0.04813
 17 Cu   -0.00028    0.00084    0.03719
 18 Cu    0.00178    0.00090    0.03574
 19 Cu   -0.00197    0.00002    0.04572
 20 Cu   -0.00893   -0.02700   -0.01914
 21 Cu    0.00046   -0.01565   -0.00614
 22 Cu   -0.01254   -0.00175   -0.03807
 23 Cu   -0.00053   -0.00152    0.00571
 24 Cu   -0.00168    0.00012    0.00464
 25 Cu   -0.00116    0.00823   -0.00448
 26 Cu    0.00078   -0.00247    0.00448
 27 Cu    0.00042    0.00069    0.01573
 28 Cu   -0.00030    0.00821    0.01701
 29 Cu   -0.00182    0.00585    0.01036
 30 Cu   -0.00143    0.00144    0.04813
 31 Cu   -0.00078    0.00123    0.03514
 32 Cu   -0.00728   -0.00550   -0.03764
 33 Cu   -0.00178   -0.01007   -0.05544
 34 Cu   -0.00815   -0.00346   -0.00695
 35 Cu   -0.00076    0.00612    0.00004
 36 Cu   -0.00491    0.00060    0.01596
 37 Cu    0.01527   -0.01801   -0.10056
 38 Cu    0.00135    0.00016    0.04275
 39 Cu    0.00354    0.00044    0.04621
 40 Cu   -0.00541   -0.00821   -0.04932
 41 Cu    0.00976   -0.01290   -0.03455
 42 Cu    0.01098   -0.01099   -0.03018
 43 Cu    0.00103    0.00277    0.00138
 44 Cu    0.00071    0.00008    0.00808
 45 Cu    0.00045    0.00418    0.01649
 46 Cu   -0.00202   -0.00046    0.01252
 47 Cu    0.00045    0.00370    0.01985
 48 H     0.00156   -0.06469   -0.06110
 49 H     0.01670   -0.02653    0.54420
 50 H    -0.23543   -0.06544    0.06389
 51 H     0.03091   -0.02394    0.00327
 52 H     0.01078   -0.01962    0.00640
 53 H     0.02774    0.02518   -0.00334
 54 H     0.01186    0.00953   -0.00521
 55 H     0.08710    0.03111   -0.02259
 56 H     0.04054    0.05307   -0.04654
 57 H    -0.00642    0.01170   -0.00323
 58 H    -0.00143    0.00550   -0.00936
 59 H     0.01381    0.00231   -0.02097
 60 H     0.01513    0.02533    0.00503
 61 H     0.00988    0.01707   -0.01728
 62 H    -0.01713    0.01539   -0.00692
 63 H     0.01430   -0.00316   -0.01921
 64 H     0.00409   -0.00231   -0.01024
 65 H     0.01076   -0.01346   -0.00127
 66 O    -0.05709   -0.07812   -0.06731
 67 O     0.00366   -0.03591   -0.00704
 68 O    -0.03077    0.03236   -0.00105
 69 O     0.11037   -0.06483   -0.09121
 70 O    -0.01036    0.00734   -0.00592
 71 O     0.02195    0.04217    0.02694
 72 O     0.02123    0.01037   -0.00973
 73 O     0.00830    0.01013   -0.00348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161668    1.465550   14.191289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447495    3.684337   14.190026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736301    1.466226   14.200842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021417    3.684453   14.203020    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301233    4.403445   16.333959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018680    2.185910   16.329786    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729305    4.415181   16.288359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445234    2.183487   16.306176    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734070    5.918053   14.198314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019694    8.136984   14.199899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300874    5.906132   14.204471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583293    8.142650   14.190844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588283    6.639137   16.290432    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297833    8.857930   16.321850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019250    6.637241   16.319319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299984    1.457630   14.199990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584220    3.689735   14.189268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160011    4.413752   16.279565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582844    2.189418   16.290975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163435    5.915955   14.189439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447450    8.137939   14.189299    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727944    8.864420   16.290465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442380    6.636935   16.308766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157613    8.864999   16.280383    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340597    1.740816   19.492658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299916    2.608474   18.260109    ( 0.0000,  0.0000,  0.0000)
  50 H      6.438696    2.425684   19.905146    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041789    4.561103   19.660793    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202140    4.432937   18.579540    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777748    4.023506   19.605392    ( 0.0000,  0.0000,  0.0000)
  54 H      1.407120    4.943709   18.510189    ( 0.0000,  0.0000,  0.0000)
  55 H      4.853293    1.483126   20.253346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.764900    3.085283   20.283459    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352875    6.194914   19.667858    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352004    7.082461   18.552848    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104938    6.820015   20.088988    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046670    9.028332   19.670553    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199445    8.956013   18.573098    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786099    8.480346   19.693606    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404046    9.310110   18.509419    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669926    5.883791   20.057353    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599315    7.602051   20.069229    ( 0.0000,  0.0000,  0.0000)
  66 O      7.456127    2.575018   19.335973    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054118    4.487622   19.586162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330127    0.415570   19.530575    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347945    2.304966   20.586486    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478139    7.029488   19.565831    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056310    8.935286   19.583484    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340609    4.854228   19.527141    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102527    6.752397   20.447409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:08  -5.12   +inf  -269.789493    3             
iter:   2  21:06:14  -6.45  -4.08  -269.789144    2             
iter:   3  21:07:19  -6.11  -4.26  -269.789001    2             
iter:   4  21:08:24  -6.09  -4.23  -269.788936    2             
iter:   5  21:09:30  -6.62  -4.45  -269.788983    2             
iter:   6  21:10:35  -6.83  -4.63  -269.788936    2             
iter:   7  21:11:40  -6.51  -4.79  -269.788931    2             
iter:   8  21:12:46  -7.42  -4.90  -269.788942    2             

Converged after 8 iterations.

Dipole moment: (46.098630, -8.651964, 0.805912) |e|*Ang

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

Kinetic:       -620.163100
Potential:     +464.439633
External:        +0.000000
XC:            -124.744188
Entropy (-ST):   -0.521896
Local:          +10.939661
--------------------------
Free energy:   -270.049890
Extrapolated:  -269.788942

Fermi level: -1.65891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94126    0.23598
  0   296     -1.92178    0.23317
  0   297     -1.76352    0.18500
  0   298     -1.38149    0.01468

  1   295     -1.98297    0.24058
  1   296     -1.95783    0.23802
  1   297     -1.88247    0.22585
  1   298     -1.75281    0.17972


No gap

Forces in eV/Ang:
  0 Cu    0.00210   -0.00158    0.03612
  1 Cu    0.00150    0.00017    0.04405
  2 Cu    0.00066   -0.00035    0.04403
  3 Cu    0.00147    0.00131    0.04792
  4 Cu    0.01059   -0.01332   -0.02832
  5 Cu    0.01249   -0.00718   -0.02471
  6 Cu   -0.01252   -0.02129   -0.02509
  7 Cu   -0.00533   -0.01634   -0.01564
  8 Cu    0.01192   -0.00689   -0.01473
  9 Cu    0.00294    0.00243    0.00379
 10 Cu   -0.00441   -0.00138   -0.00072
 11 Cu   -0.00444    0.00251   -0.00111
 12 Cu   -0.00677    0.00863   -0.01078
 13 Cu    0.00153    0.00528    0.00239
 14 Cu    0.00176   -0.00310    0.02009
 15 Cu   -0.00877    0.00207    0.01688
 16 Cu   -0.00076   -0.00007    0.04849
 17 Cu   -0.00029    0.00230    0.03504
 18 Cu    0.00082    0.00224    0.03763
 19 Cu   -0.00100    0.00152    0.04459
 20 Cu   -0.00854   -0.02598   -0.01893
 21 Cu   -0.00151   -0.01572   -0.00498
 22 Cu   -0.01078   -0.00095   -0.03719
 23 Cu   -0.00057   -0.00176    0.00556
 24 Cu   -0.00101   -0.00150    0.00455
 25 Cu   -0.00141    0.00838   -0.00267
 26 Cu    0.00062   -0.00312    0.00489
 27 Cu   -0.00121   -0.00049    0.01546
 28 Cu    0.00005    0.00914    0.01877
 29 Cu   -0.00055    0.00455    0.01077
 30 Cu   -0.00092   -0.00037    0.04782
 31 Cu   -0.00168   -0.00016    0.03630
 32 Cu   -0.00775   -0.00624   -0.03768
 33 Cu   -0.00062   -0.00964   -0.05477
 34 Cu   -0.00712   -0.00319   -0.00676
 35 Cu   -0.00057    0.00667    0.00169
 36 Cu   -0.00594   -0.00065    0.01616
 37 Cu    0.01460   -0.01670   -0.09716
 38 Cu    0.00183    0.00237    0.04289
 39 Cu    0.00259    0.00058    0.04708
 40 Cu   -0.00505   -0.00842   -0.04910
 41 Cu    0.00909   -0.01314   -0.03406
 42 Cu    0.01134   -0.01104   -0.02976
 43 Cu    0.00118    0.00271    0.00147
 44 Cu    0.00016   -0.00147    0.00666
 45 Cu    0.00156    0.00488    0.02332
 46 Cu   -0.00189   -0.00152    0.01205
 47 Cu   -0.00078    0.00525    0.02286
 48 H     0.00214   -0.06591   -0.06437
 49 H     0.01962   -0.02831    0.54603
 50 H    -0.23028   -0.06454    0.06319
 51 H     0.00073   -0.01977    0.00529
 52 H     0.01191   -0.01882    0.00040
 53 H     0.02911    0.02759   -0.00494
 54 H     0.01106    0.00900   -0.00595
 55 H     0.06026   -0.01339   -0.03862
 56 H     0.06207    0.02608   -0.03565
 57 H    -0.00561    0.01062   -0.00296
 58 H    -0.00071    0.00564   -0.00660
 59 H     0.01502    0.00284   -0.02087
 60 H     0.01894    0.02556    0.00478
 61 H     0.00638    0.01776    0.00576
 62 H    -0.02244    0.00886   -0.00570
 63 H     0.01383   -0.00309   -0.00777
 64 H     0.00847    0.00861   -0.00590
 65 H     0.00679   -0.00527   -0.00331
 66 O    -0.06953   -0.07302   -0.06358
 67 O     0.04241   -0.05205    0.00196
 68 O    -0.02083    0.03668   -0.01523
 69 O     0.11112    0.01454   -0.08751
 70 O    -0.01198    0.00750   -0.01028
 71 O     0.01489    0.03571   -0.00388
 72 O     0.01675    0.00918   -0.00751
 73 O     0.00721   -0.01173   -0.00584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161726    1.465505   14.191146    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447544    3.684313   14.189915    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736335    1.466182   14.200707    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021460    3.684430   14.202929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301289    4.403300   16.333897    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018700    2.185893   16.329752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729380    4.415058   16.288338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445325    2.183451   16.306113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734115    5.918011   14.198256    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019722    8.136933   14.199806    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300916    5.906074   14.204481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583330    8.142594   14.190738    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588349    6.639080   16.290390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297878    8.857893   16.321684    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019331    6.637171   16.319210    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300009    1.457592   14.199865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584267    3.689720   14.189206    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160107    4.413651   16.279531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582940    2.189334   16.290684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163481    5.915916   14.189401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447493    8.137899   14.189183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727995    8.864356   16.290528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442445    6.636859   16.308668    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157692    8.864956   16.280285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341871    1.741027   19.491806    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300444    2.609340   18.258914    ( 0.0000,  0.0000,  0.0000)
  50 H      6.441059    2.425782   19.904777    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041922    4.560331   19.661227    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202509    4.430762   18.580363    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778141    4.023959   19.605069    ( 0.0000,  0.0000,  0.0000)
  54 H      1.408190    4.944436   18.510733    ( 0.0000,  0.0000,  0.0000)
  55 H      4.856036    1.483027   20.254787    ( 0.0000,  0.0000,  0.0000)
  56 H      4.766186    3.084739   20.285142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353087    6.194823   19.668044    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352156    7.082416   18.553370    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104684    6.819792   20.089077    ( 0.0000,  0.0000,  0.0000)
  60 H      3.047293    9.028711   19.671013    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199792    8.956277   18.573548    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786101    8.480459   19.694190    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404229    9.309629   18.509517    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669817    5.883125   20.057038    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599230    7.601413   20.068933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.457783    2.575496   19.335019    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055138    4.487089   19.586017    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330450    0.416061   19.530146    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350428    2.303798   20.586788    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478227    7.029507   19.565691    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056833    8.935434   19.583520    ( 0.0000,  0.0000,  0.0000)
  72 O      1.341258    4.854643   19.526840    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102327    6.751709   20.447193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:22  -4.95   +inf  -269.789039    3             
iter:   2  21:17:28  -5.76  -3.85  -269.788690    2             
iter:   3  21:18:33  -6.44  -3.91  -269.788276    2             
iter:   4  21:19:38  -5.33  -4.30  -269.788205    2             
iter:   5  21:20:44  -6.82  -4.44  -269.788128    2             
iter:   6  21:21:49  -6.73  -4.64  -269.788094    2             
iter:   7  21:22:55  -6.96  -4.83  -269.788084    2             
iter:   8  21:24:00  -7.59  -4.98  -269.788086    2             

Converged after 8 iterations.

Dipole moment: (46.119979, -8.656724, 0.808045) |e|*Ang

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

Kinetic:       -620.113346
Potential:     +464.405488
External:        +0.000000
XC:            -124.761476
Entropy (-ST):   -0.521898
Local:          +10.942197
--------------------------
Free energy:   -270.049035
Extrapolated:  -269.788086

Fermi level: -1.65754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.93999    0.23600
  0   296     -1.92044    0.23318
  0   297     -1.76214    0.18500
  0   298     -1.38006    0.01468

  1   295     -1.98169    0.24059
  1   296     -1.95650    0.23803
  1   297     -1.88095    0.22582
  1   298     -1.75144    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00112    0.03467
  1 Cu    0.00094    0.00063    0.04140
  2 Cu    0.00249    0.00089    0.04297
  3 Cu    0.00128    0.00074    0.04417
  4 Cu    0.01072   -0.01355   -0.02888
  5 Cu    0.01210   -0.00756   -0.02639
  6 Cu   -0.01151   -0.02010   -0.02598
  7 Cu   -0.00526   -0.01721   -0.01631
  8 Cu    0.01238   -0.00703   -0.01377
  9 Cu    0.00316    0.00207    0.00529
 10 Cu   -0.00405   -0.00188    0.00167
 11 Cu   -0.00462    0.00193   -0.00047
 12 Cu   -0.00596    0.00936   -0.01066
 13 Cu    0.00130    0.00430    0.00057
 14 Cu    0.00051   -0.00186    0.01991
 15 Cu   -0.00788    0.00191    0.01481
 16 Cu   -0.00105   -0.00010    0.04800
 17 Cu   -0.00024    0.00146    0.03687
 18 Cu    0.00159    0.00205    0.03593
 19 Cu   -0.00179    0.00064    0.04540
 20 Cu   -0.00877   -0.02731   -0.02038
 21 Cu    0.00031   -0.01485   -0.00689
 22 Cu   -0.01219   -0.00074   -0.03873
 23 Cu   -0.00056   -0.00176    0.00615
 24 Cu   -0.00145   -0.00050    0.00505
 25 Cu   -0.00110    0.00842   -0.00408
 26 Cu    0.00069   -0.00289    0.00514
 27 Cu   -0.00014   -0.00028    0.01501
 28 Cu   -0.00007    0.00828    0.01845
 29 Cu   -0.00147    0.00527    0.01210
 30 Cu   -0.00126    0.00029    0.04787
 31 Cu   -0.00093    0.00060    0.03510
 32 Cu   -0.00737   -0.00651   -0.03901
 33 Cu   -0.00166   -0.00968   -0.05631
 34 Cu   -0.00803   -0.00345   -0.00625
 35 Cu   -0.00060    0.00671    0.00076
 36 Cu   -0.00569    0.00048    0.01484
 37 Cu    0.01378   -0.01659   -0.09603
 38 Cu    0.00141    0.00143    0.04276
 39 Cu    0.00330    0.00076    0.04607
 40 Cu   -0.00543   -0.00871   -0.05073
 41 Cu    0.00976   -0.01340   -0.03603
 42 Cu    0.01097   -0.01014   -0.03108
 43 Cu    0.00084    0.00267    0.00171
 44 Cu    0.00054   -0.00070    0.00831
 45 Cu    0.00090    0.00388    0.01935
 46 Cu   -0.00189   -0.00072    0.01411
 47 Cu   -0.00023    0.00317    0.02147
 48 H     0.00364   -0.06702   -0.06755
 49 H     0.02228   -0.03077    0.54903
 50 H    -0.22691   -0.06444    0.05927
 51 H     0.02976   -0.02029    0.00138
 52 H     0.01717   -0.01892   -0.02989
 53 H     0.03137    0.02836   -0.00681
 54 H     0.01253    0.01048   -0.03100
 55 H     0.03799   -0.04890   -0.05426
 56 H     0.07941    0.00509   -0.02961
 57 H    -0.00841    0.01674   -0.00467
 58 H    -0.00273    0.00700   -0.02750
 59 H     0.01549    0.00115   -0.02154
 60 H     0.01941    0.02575    0.00339
 61 H     0.00821    0.01906   -0.00609
 62 H    -0.01079    0.02784   -0.01115
 63 H     0.01529   -0.00310   -0.02387
 64 H     0.00963    0.00721   -0.00767
 65 H     0.00605   -0.00380   -0.00274
 66 O    -0.07974   -0.07228   -0.06002
 67 O     0.00278   -0.05105    0.04180
 68 O    -0.03478    0.01282    0.00930
 69 O     0.10904    0.08536   -0.07553
 70 O    -0.00435    0.00342    0.01634
 71 O     0.01269    0.03013    0.01083
 72 O     0.01781    0.00415    0.02356
 73 O     0.00462   -0.00703   -0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161811    1.465456   14.190977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447603    3.684293   14.189822    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736393    1.466117   14.200597    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684406   14.202822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301368    4.403139   16.333924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018730    2.185870   16.329802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729428    4.414945   16.288399    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445497    2.183432   16.306058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734163    5.917943   14.198201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019747    8.136887   14.199700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300975    5.905996   14.204434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583381    8.142527   14.190608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588450    6.638997   16.290333    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297929    8.857830   16.321562    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019407    6.637089   16.319197    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300009    1.457545   14.199681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584325    3.689730   14.189074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160240    4.413584   16.279496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582987    2.189263   16.290518    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163520    5.915848   14.189344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447551    8.137858   14.189092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728058    8.864262   16.290682    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442509    6.636767   16.308690    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157793    8.864827   16.280239    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343142    1.741238   19.490515    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300797    2.610174   18.257650    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444131    2.425968   19.904849    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042834    4.559526   19.661642    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203431    4.427989   18.580258    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778755    4.024616   19.604646    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409481    4.945281   18.510476    ( 0.0000,  0.0000,  0.0000)
  55 H      4.857916    1.480807   20.256220    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768846    3.083060   20.288127    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353181    6.194881   19.668175    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352321    7.082436   18.553197    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104444    6.819522   20.089138    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048117    9.029352   19.671491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200436    8.957244   18.574181    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786386    8.481300   19.694658    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404502    9.309201   18.509227    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669800    5.882596   20.056719    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599055    7.600934   20.068594    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459033    2.576104   19.334255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055589    4.485830   19.587590    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330670    0.415777   19.530315    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353511    2.306147   20.587768    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478601    7.029386   19.566398    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057330    8.935270   19.583750    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342102    4.854981   19.527690    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101976    6.750759   20.447053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:51  -4.81   +inf  -269.788596    3             
iter:   2  21:26:57  -5.38  -3.61  -269.787990    3             
iter:   3  21:28:02  -6.01  -3.72  -269.787229    2             
iter:   4  21:29:07  -5.95  -4.02  -269.787050    3             
iter:   5  21:30:13  -5.97  -4.19  -269.787173    2             
iter:   6  21:31:18  -6.50  -4.23  -269.787063    2             
iter:   7  21:32:23  -6.18  -4.56  -269.786999    2             
iter:   8  21:33:29  -7.53  -4.60  -269.786986    2             

Converged after 8 iterations.

Dipole moment: (46.140834, -8.669196, 0.807679) |e|*Ang

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

Kinetic:       -620.019979
Potential:     +464.310066
External:        +0.000000
XC:            -124.750671
Entropy (-ST):   -0.521985
Local:          +10.934591
--------------------------
Free energy:   -270.047979
Extrapolated:  -269.786986

Fermi level: -1.65864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94108    0.23599
  0   296     -1.92157    0.23318
  0   297     -1.76333    0.18504
  0   298     -1.38096    0.01465

  1   295     -1.98281    0.24059
  1   296     -1.95757    0.23802
  1   297     -1.88178    0.22576
  1   298     -1.75242    0.17966


No gap

Forces in eV/Ang:
  0 Cu    0.00207   -0.00077    0.03307
  1 Cu    0.00149    0.00067    0.04096
  2 Cu    0.00080    0.00052    0.04091
  3 Cu    0.00151    0.00176    0.04474
  4 Cu    0.01074   -0.01337   -0.03149
  5 Cu    0.01277   -0.00673   -0.02748
  6 Cu   -0.01252   -0.02117   -0.02827
  7 Cu   -0.00551   -0.01592   -0.01858
  8 Cu    0.01199   -0.00715   -0.01321
  9 Cu    0.00285    0.00197    0.00412
 10 Cu   -0.00441   -0.00187    0.00089
 11 Cu   -0.00451    0.00217   -0.00092
 12 Cu   -0.00634    0.00928   -0.01647
 13 Cu    0.00187    0.00279   -0.00282
 14 Cu    0.00183   -0.00160    0.01966
 15 Cu   -0.00953   -0.00068    0.01133
 16 Cu   -0.00076   -0.00089    0.04545
 17 Cu   -0.00038    0.00169    0.03197
 18 Cu    0.00094    0.00144    0.03439
 19 Cu   -0.00099    0.00096    0.04155
 20 Cu   -0.00865   -0.02635   -0.02105
 21 Cu   -0.00136   -0.01627   -0.00747
 22 Cu   -0.01087   -0.00145   -0.03969
 23 Cu   -0.00063   -0.00089    0.00626
 24 Cu   -0.00157   -0.00133    0.00632
 25 Cu   -0.00165    0.00897   -0.00256
 26 Cu    0.00075   -0.00261    0.00637
 27 Cu   -0.00118    0.00121    0.01127
 28 Cu   -0.00006    0.00837    0.01414
 29 Cu   -0.00089    0.00635    0.00543
 30 Cu   -0.00102    0.00041    0.04476
 31 Cu   -0.00170    0.00045    0.03312
 32 Cu   -0.00765   -0.00567   -0.04077
 33 Cu   -0.00057   -0.00957   -0.05806
 34 Cu   -0.00724   -0.00342   -0.00570
 35 Cu   -0.00055    0.00629    0.00147
 36 Cu   -0.00656   -0.00001    0.01279
 37 Cu    0.01473   -0.01801   -0.10246
 38 Cu    0.00173    0.00153    0.03980
 39 Cu    0.00267    0.00009    0.04415
 40 Cu   -0.00494   -0.00862   -0.05123
 41 Cu    0.00924   -0.01326   -0.03617
 42 Cu    0.01146   -0.01161   -0.03224
 43 Cu    0.00139    0.00347    0.00168
 44 Cu    0.00054   -0.00146    0.00863
 45 Cu    0.00075    0.00438    0.01271
 46 Cu   -0.00173    0.00027    0.00748
 47 Cu   -0.00019    0.00512    0.01639
 48 H     0.00126   -0.06069   -0.06865
 49 H     0.02331   -0.03171    0.55584
 50 H    -0.23293   -0.05371    0.05696
 51 H     0.01678   -0.01919    0.00418
 52 H     0.00801   -0.01511    0.03124
 53 H     0.02841    0.02190   -0.00462
 54 H     0.01106    0.00745    0.00677
 55 H     0.10383    0.06885   -0.00947
 56 H     0.02229    0.08675   -0.06180
 57 H    -0.00150    0.00756   -0.00178
 58 H     0.00128    0.00545    0.00150
 59 H     0.01459   -0.00257   -0.02012
 60 H     0.00989    0.02679    0.00433
 61 H     0.01129    0.02082   -0.01906
 62 H    -0.02689    0.00136   -0.00631
 63 H     0.01436   -0.00435   -0.01045
 64 H     0.00442   -0.00662   -0.01256
 65 H     0.01107   -0.01457    0.00269
 66 O    -0.06548   -0.08635   -0.06259
 67 O     0.01782   -0.04484   -0.03580
 68 O    -0.01671    0.04405   -0.00948
 69 O     0.08903   -0.14591   -0.08377
 70 O    -0.02106    0.01390   -0.01803
 71 O     0.02787    0.04657    0.03150
 72 O     0.02067    0.01286   -0.02082
 73 O     0.00957    0.02312   -0.00468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161813    1.465454   14.190981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447603    3.684293   14.189820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736394    1.466112   14.200599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684408   14.202820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301370    4.403134   16.333886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018737    2.185853   16.329788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729436    4.414949   16.288414    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445496    2.183409   16.306028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734164    5.917946   14.198207    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019745    8.136879   14.199716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300973    5.905999   14.204442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583384    8.142528   14.190620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588447    6.639006   16.290296    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297931    8.857826   16.321533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019412    6.637097   16.319153    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300012    1.457543   14.199679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584328    3.689731   14.189071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160238    4.413585   16.279478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582988    2.189251   16.290474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163524    5.915852   14.189344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447555    8.137851   14.189106    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728060    8.864262   16.290639    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442510    6.636773   16.308651    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157797    8.864830   16.280201    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343131    1.741310   19.490418    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300789    2.610171   18.257711    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444196    2.426090   19.904915    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042860    4.559519   19.661669    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203448    4.427902   18.580669    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778773    4.024595   19.604644    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409510    4.945281   18.510686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858407    1.481541   20.256632    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768567    3.083629   20.288045    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353225    6.194823   19.668191    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352362    7.082435   18.553342    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104441    6.819474   20.089143    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048064    9.029414   19.671504    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200522    8.957396   18.574092    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786288    8.481185   19.694679    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404516    9.309194   18.509283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669769    5.882491   20.056672    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599085    7.600859   20.068638    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459091    2.576004   19.334266    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055623    4.485742   19.587171    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330826    0.415926   19.530247    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353434    2.304567   20.587818    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478492    7.029460   19.566229    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057471    8.935370   19.583983    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342169    4.855049   19.527482    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101996    6.750997   20.447045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:33  -4.72   +inf  -269.795024    3             
iter:   2  21:38:38  -4.59  -3.29  -269.792219    2             
iter:   3  21:39:44  -5.39  -3.41  -269.787723    2             
iter:   4  21:40:49  -5.37  -4.10  -269.787333    2             
iter:   5  21:41:54  -6.47  -4.55  -269.787341    2             
iter:   6  21:43:00  -6.71  -4.33  -269.787298    2             
iter:   7  21:44:05  -6.54  -4.71  -269.787295    2             
iter:   8  21:45:10  -7.95  -4.98  -269.787303    2             

Converged after 8 iterations.

Dipole moment: (46.140785, -8.676771, 0.806410) |e|*Ang

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

Kinetic:       -620.182440
Potential:     +464.462617
External:        +0.000000
XC:            -124.743094
Entropy (-ST):   -0.521905
Local:          +10.936568
--------------------------
Free energy:   -270.048255
Extrapolated:  -269.787303

Fermi level: -1.65878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94122    0.23600
  0   296     -1.92170    0.23318
  0   297     -1.76339    0.18501
  0   298     -1.38127    0.01467

  1   295     -1.98298    0.24060
  1   296     -1.95774    0.23803
  1   297     -1.88215    0.22581
  1   298     -1.75268    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00069   -0.00085    0.03521
  1 Cu    0.00093    0.00080    0.04210
  2 Cu    0.00241    0.00114    0.04360
  3 Cu    0.00130    0.00084    0.04488
  4 Cu    0.01074   -0.01369   -0.02879
  5 Cu    0.01226   -0.00736   -0.02631
  6 Cu   -0.01161   -0.02026   -0.02594
  7 Cu   -0.00539   -0.01693   -0.01631
  8 Cu    0.01209   -0.00683   -0.01311
  9 Cu    0.00316    0.00147    0.00551
 10 Cu   -0.00402   -0.00163    0.00228
 11 Cu   -0.00446    0.00149    0.00004
 12 Cu   -0.00593    0.00895   -0.01122
 13 Cu    0.00138    0.00409   -0.00043
 14 Cu    0.00112   -0.00259    0.01849
 15 Cu   -0.00883    0.00125    0.01519
 16 Cu   -0.00109   -0.00044    0.04847
 17 Cu   -0.00024    0.00137    0.03712
 18 Cu    0.00159    0.00170    0.03657
 19 Cu   -0.00179    0.00054    0.04580
 20 Cu   -0.00879   -0.02723   -0.01989
 21 Cu    0.00020   -0.01521   -0.00646
 22 Cu   -0.01213   -0.00102   -0.03855
 23 Cu   -0.00043   -0.00185    0.00654
 24 Cu   -0.00140   -0.00034    0.00555
 25 Cu   -0.00129    0.00833   -0.00358
 26 Cu    0.00066   -0.00236    0.00557
 27 Cu   -0.00043   -0.00018    0.01645
 28 Cu   -0.00013    0.00848    0.01852
 29 Cu   -0.00116    0.00541    0.01149
 30 Cu   -0.00125    0.00057    0.04841
 31 Cu   -0.00096    0.00068    0.03562
 32 Cu   -0.00727   -0.00620   -0.03875
 33 Cu   -0.00146   -0.00986   -0.05628
 34 Cu   -0.00765   -0.00315   -0.00548
 35 Cu   -0.00067    0.00594    0.00131
 36 Cu   -0.00596   -0.00027    0.01575
 37 Cu    0.01451   -0.01632   -0.09714
 38 Cu    0.00143    0.00116    0.04309
 39 Cu    0.00331    0.00067    0.04666
 40 Cu   -0.00526   -0.00858   -0.05036
 41 Cu    0.00973   -0.01330   -0.03564
 42 Cu    0.01116   -0.01055   -0.03090
 43 Cu    0.00098    0.00266    0.00190
 44 Cu    0.00061   -0.00050    0.00865
 45 Cu    0.00119    0.00440    0.02146
 46 Cu   -0.00189   -0.00064    0.01373
 47 Cu   -0.00015    0.00441    0.02290
 48 H     0.00250   -0.06552   -0.06548
 49 H     0.02244   -0.03234    0.55646
 50 H    -0.23569   -0.05892    0.05739
 51 H     0.01531   -0.01851    0.00300
 52 H     0.01154   -0.01230    0.00406
 53 H     0.02935    0.02419   -0.00481
 54 H     0.00937    0.00794   -0.00633
 55 H     0.06502    0.01056   -0.03535
 56 H     0.05033    0.04223   -0.04994
 57 H    -0.00505    0.01305   -0.00313
 58 H    -0.00041    0.00649   -0.00857
 59 H     0.01536   -0.00060   -0.02067
 60 H     0.01652    0.02406    0.00225
 61 H     0.00749    0.01807   -0.00743
 62 H    -0.01956    0.01084   -0.00961
 63 H     0.01506   -0.00402   -0.01345
 64 H     0.00863    0.00260   -0.00852
 65 H     0.00763   -0.00680   -0.00001
 66 O    -0.07172   -0.07522   -0.06649
 67 O     0.02340   -0.04835   -0.00245
 68 O    -0.02268    0.03284   -0.00769
 69 O     0.09635   -0.03141   -0.07499
 70 O    -0.01348    0.00858   -0.00913
 71 O     0.01450    0.03460    0.00969
 72 O     0.01663    0.00928   -0.00762
 73 O     0.00700    0.00190   -0.00466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161818    1.465453   14.190994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447605    3.684287   14.189831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736401    1.466104   14.200620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684404   14.202828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301381    4.403118   16.333870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018748    2.185833   16.329785    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729444    4.414946   16.288432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445503    2.183385   16.306008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734166    5.917942   14.198224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136875   14.199738    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300972    5.905995   14.204446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583390    8.142535   14.190635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588450    6.639008   16.290277    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297934    8.857817   16.321520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019421    6.637101   16.319132    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300014    1.457543   14.199679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584333    3.689728   14.189062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160242    4.413583   16.279473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582986    2.189249   16.290455    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163528    5.915848   14.189346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447563    8.137847   14.189134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728068    8.864260   16.290649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442511    6.636776   16.308641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157806    8.864826   16.280197    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343125    1.741415   19.490252    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300760    2.610161   18.257792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444330    2.426298   19.905058    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042899    4.559513   19.661713    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203530    4.427747   18.581226    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778820    4.024574   19.604638    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409553    4.945286   18.510982    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858981    1.482405   20.257209    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768306    3.084304   20.288023    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353275    6.194766   19.668210    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352430    7.082445   18.553533    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104442    6.819394   20.089149    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048031    9.029514   19.671505    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200662    8.957694   18.574041    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786166    8.481052   19.694685    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404555    9.309182   18.509366    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669753    5.882376   20.056619    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599106    7.600792   20.068699    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459147    2.575932   19.334251    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055765    4.485508   19.586677    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331093    0.416108   19.530124    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353348    2.302569   20.588048    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478350    7.029554   19.565973    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057611    8.935434   19.584222    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342263    4.855153   19.527197    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102006    6.751252   20.447028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:54  -5.50   +inf  -269.787546    2             
iter:   2  21:48:00  -6.28  -4.02  -269.787345    2             
iter:   3  21:49:05  -6.76  -4.11  -269.787278    2             
iter:   4  21:50:10  -5.40  -4.33  -269.787348    2             
iter:   5  21:51:16  -6.26  -4.43  -269.787158    2             
iter:   6  21:52:21  -6.26  -4.63  -269.787159    2             
iter:   7  21:53:27  -7.52  -4.93  -269.787147    2             

Converged after 7 iterations.

Dipole moment: (46.140032, -8.683095, 0.807261) |e|*Ang

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

Kinetic:       -620.158471
Potential:     +464.449099
External:        +0.000000
XC:            -124.754208
Entropy (-ST):   -0.521899
Local:          +10.937384
--------------------------
Free energy:   -270.048096
Extrapolated:  -269.787147

Fermi level: -1.65801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94048    0.23600
  0   296     -1.92089    0.23317
  0   297     -1.76261    0.18500
  0   298     -1.38051    0.01467

  1   295     -1.98224    0.24060
  1   296     -1.95696    0.23802
  1   297     -1.88146    0.22583
  1   298     -1.75193    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00105    0.03515
  1 Cu    0.00105    0.00057    0.04238
  2 Cu    0.00206    0.00077    0.04344
  3 Cu    0.00131    0.00075    0.04537
  4 Cu    0.01077   -0.01372   -0.02896
  5 Cu    0.01237   -0.00747   -0.02620
  6 Cu   -0.01180   -0.02049   -0.02603
  7 Cu   -0.00539   -0.01699   -0.01641
  8 Cu    0.01198   -0.00685   -0.01302
  9 Cu    0.00312    0.00161    0.00568
 10 Cu   -0.00407   -0.00161    0.00202
 11 Cu   -0.00438    0.00161    0.00038
 12 Cu   -0.00568    0.00887   -0.01050
 13 Cu    0.00158    0.00433    0.00052
 14 Cu    0.00109   -0.00265    0.01745
 15 Cu   -0.00902    0.00144    0.01604
 16 Cu   -0.00102   -0.00031    0.04825
 17 Cu   -0.00028    0.00163    0.03647
 18 Cu    0.00145    0.00190    0.03655
 19 Cu   -0.00161    0.00083    0.04527
 20 Cu   -0.00874   -0.02694   -0.01990
 21 Cu   -0.00008   -0.01522   -0.00646
 22 Cu   -0.01189   -0.00094   -0.03860
 23 Cu   -0.00043   -0.00184    0.00664
 24 Cu   -0.00132   -0.00052    0.00560
 25 Cu   -0.00130    0.00834   -0.00323
 26 Cu    0.00062   -0.00249    0.00567
 27 Cu   -0.00056   -0.00055    0.01577
 28 Cu   -0.00009    0.00878    0.01871
 29 Cu   -0.00115    0.00525    0.01179
 30 Cu   -0.00120    0.00030    0.04814
 31 Cu   -0.00108    0.00042    0.03554
 32 Cu   -0.00734   -0.00632   -0.03888
 33 Cu   -0.00132   -0.00990   -0.05631
 34 Cu   -0.00752   -0.00308   -0.00532
 35 Cu   -0.00071    0.00599    0.00194
 36 Cu   -0.00639   -0.00078    0.01537
 37 Cu    0.01453   -0.01601   -0.09631
 38 Cu    0.00150    0.00147    0.04282
 39 Cu    0.00318    0.00081    0.04649
 40 Cu   -0.00519   -0.00847   -0.05031
 41 Cu    0.00963   -0.01320   -0.03559
 42 Cu    0.01121   -0.01056   -0.03086
 43 Cu    0.00098    0.00273    0.00212
 44 Cu    0.00054   -0.00065    0.00856
 45 Cu    0.00115    0.00428    0.02239
 46 Cu   -0.00170   -0.00047    0.01396
 47 Cu   -0.00022    0.00452    0.02307
 48 H     0.00580   -0.07132   -0.06342
 49 H     0.02168   -0.03190    0.55315
 50 H    -0.23362   -0.06828    0.05658
 51 H     0.01873   -0.01986    0.00137
 52 H     0.01651   -0.01505   -0.03163
 53 H     0.03225    0.02815   -0.00576
 54 H     0.01046    0.00964   -0.02580
 55 H     0.02043   -0.06619   -0.06685
 56 H     0.08883   -0.01554   -0.02871
 57 H    -0.00961    0.02043   -0.00476
 58 H    -0.00262    0.00729   -0.02372
 59 H     0.01506    0.00165   -0.02143
 60 H     0.02346    0.02288    0.00191
 61 H     0.00607    0.01725    0.00417
 62 H    -0.00994    0.02546   -0.01234
 63 H     0.01630   -0.00369   -0.01998
 64 H     0.01369    0.01321   -0.00427
 65 H     0.00332    0.00247   -0.00431
 66 O    -0.07826   -0.06478   -0.06339
 67 O     0.01670   -0.04869    0.04384
 68 O    -0.03620    0.01603    0.00292
 69 O     0.10445    0.13544   -0.06615
 70 O    -0.00398   -0.00085    0.01069
 71 O     0.00554    0.02981   -0.00600
 72 O     0.01259    0.00200    0.01606
 73 O     0.00560   -0.02218   -0.00443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161818    1.465453   14.190996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447605    3.684286   14.189834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736402    1.466104   14.200624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684403   14.202830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301384    4.403115   16.333876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018749    2.185833   16.329790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729444    4.414945   16.288430    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445504    2.183385   16.306011    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734167    5.917940   14.198226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136875   14.199740    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300972    5.905994   14.204446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583391    8.142535   14.190636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588451    6.639006   16.290278    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297935    8.857817   16.321523    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019421    6.637100   16.319136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300014    1.457543   14.199679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584333    3.689727   14.189062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160242    4.413582   16.279474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582986    2.189251   16.290460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163528    5.915847   14.189347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447564    8.137847   14.189137    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728069    8.864260   16.290660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442511    6.636776   16.308647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157807    8.864825   16.280203    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343133    1.741408   19.490241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300755    2.610161   18.257792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444348    2.426294   19.905071    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042910    4.559510   19.661712    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203555    4.427726   18.581174    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778832    4.024583   19.604635    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409559    4.945291   18.510954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858896    1.482256   20.257170    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768398    3.084193   20.288083    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353266    6.194782   19.668207    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352430    7.082449   18.553508    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104442    6.819392   20.089147    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048051    9.029520   19.671502    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200670    8.957722   18.574074    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786183    8.481083   19.694675    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404563    9.309182   18.509356    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669768    5.882398   20.056627    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599095    7.600815   20.068693    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459132    2.575960   19.334254    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055769    4.485477   19.586768    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331084    0.416076   19.530139    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353366    2.302869   20.588103    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478365    7.029536   19.566002    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057592    8.935418   19.584189    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342260    4.855144   19.527236    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102001    6.751201   20.447027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:09  -6.44   +inf  -269.787334    2             
iter:   2  21:57:15  -6.41  -4.19  -269.787322    2             
iter:   3  21:58:20  -7.23  -4.29  -269.787217    2             
iter:   4  21:59:25  -7.76  -4.95  -269.787204    2             

Converged after 4 iterations.

Dipole moment: (46.139930, -8.683502, 0.807380) |e|*Ang

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

Kinetic:       -620.050755
Potential:     +464.354486
External:        +0.000000
XC:            -124.762491
Entropy (-ST):   -0.521905
Local:          +10.932508
--------------------------
Free energy:   -270.048157
Extrapolated:  -269.787204

Fermi level: -1.65796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94040    0.23600
  0   296     -1.92082    0.23317
  0   297     -1.76256    0.18500
  0   298     -1.38046    0.01467

  1   295     -1.98218    0.24060
  1   296     -1.95690    0.23802
  1   297     -1.88139    0.22582
  1   298     -1.75188    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00129   -0.00069    0.03511
  1 Cu    0.00117    0.00077    0.04210
  2 Cu    0.00172    0.00099    0.04315
  3 Cu    0.00139    0.00129    0.04525
  4 Cu    0.01069   -0.01370   -0.02930
  5 Cu    0.01243   -0.00708   -0.02603
  6 Cu   -0.01190   -0.02068   -0.02627
  7 Cu   -0.00535   -0.01656   -0.01648
  8 Cu    0.01200   -0.00718   -0.01360
  9 Cu    0.00318    0.00176    0.00493
 10 Cu   -0.00409   -0.00190    0.00127
 11 Cu   -0.00457    0.00169   -0.00037
 12 Cu   -0.00696    0.00964   -0.00983
 13 Cu    0.00110    0.00481    0.00092
 14 Cu    0.00100   -0.00237    0.02385
 15 Cu   -0.00874    0.00244    0.01633
 16 Cu   -0.00096   -0.00067    0.04794
 17 Cu   -0.00028    0.00146    0.03583
 18 Cu    0.00133    0.00150    0.03623
 19 Cu   -0.00145    0.00064    0.04486
 20 Cu   -0.00874   -0.02678   -0.01983
 21 Cu   -0.00034   -0.01561   -0.00645
 22 Cu   -0.01165   -0.00125   -0.03856
 23 Cu   -0.00056   -0.00148    0.00634
 24 Cu   -0.00133   -0.00065    0.00544
 25 Cu   -0.00140    0.00877   -0.00345
 26 Cu    0.00061   -0.00252    0.00567
 27 Cu   -0.00061    0.00006    0.01690
 28 Cu    0.00054    0.00823    0.01831
 29 Cu   -0.00081    0.00430    0.01145
 30 Cu   -0.00116    0.00062    0.04745
 31 Cu   -0.00128    0.00061    0.03530
 32 Cu   -0.00745   -0.00599   -0.03901
 33 Cu   -0.00114   -0.00980   -0.05647
 34 Cu   -0.00750   -0.00351   -0.00590
 35 Cu   -0.00059    0.00600    0.00103
 36 Cu   -0.00489    0.00018    0.01820
 37 Cu    0.01472   -0.01691   -0.09642
 38 Cu    0.00155    0.00123    0.04250
 39 Cu    0.00301    0.00033    0.04631
 40 Cu   -0.00511   -0.00855   -0.05007
 41 Cu    0.00954   -0.01325   -0.03512
 42 Cu    0.01122   -0.01096   -0.03089
 43 Cu    0.00121    0.00308    0.00169
 44 Cu    0.00057   -0.00083    0.00810
 45 Cu    0.00144    0.00459    0.01692
 46 Cu   -0.00204   -0.00234    0.01369
 47 Cu   -0.00123    0.00426    0.02083
 48 H     0.00483   -0.07039   -0.06332
 49 H     0.02169   -0.03180    0.55343
 50 H    -0.23315   -0.06803    0.05630
 51 H     0.02023   -0.02009    0.00066
 52 H     0.01445   -0.01438   -0.02652
 53 H     0.03254    0.02808   -0.00586
 54 H     0.01065    0.00905   -0.02362
 55 H     0.02576   -0.05505   -0.06402
 56 H     0.08347   -0.00761   -0.03075
 57 H    -0.00921    0.01986   -0.00474
 58 H    -0.00241    0.00682   -0.02202
 59 H     0.01519    0.00155   -0.02163
 60 H     0.02092    0.02335    0.00264
 61 H     0.00716    0.01732    0.00113
 62 H    -0.01176    0.02331   -0.01157
 63 H     0.01556   -0.00353   -0.01990
 64 H     0.01306    0.01165   -0.00488
 65 H     0.00425    0.00123   -0.00401
 66 O    -0.07667   -0.06893   -0.06468
 67 O     0.01209   -0.04438    0.03956
 68 O    -0.03841    0.01581    0.00420
 69 O     0.10406    0.13973   -0.06453
 70 O    -0.00532   -0.00075    0.01084
 71 O     0.01009    0.03678   -0.00103
 72 O     0.01374    0.00155    0.01415
 73 O     0.00605   -0.01869   -0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161819    1.465453   14.190998    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447606    3.684285   14.189838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736404    1.466102   14.200628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684401   14.202834    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301385    4.403112   16.333888    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018750    2.185834   16.329799    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729444    4.414943   16.288443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445507    2.183388   16.306019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734168    5.917938   14.198230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136875   14.199743    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300973    5.905993   14.204447    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583392    8.142536   14.190638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588452    6.639003   16.290283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297938    8.857815   16.321529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019424    6.637096   16.319144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300014    1.457543   14.199679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584334    3.689726   14.189061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160246    4.413581   16.279484    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582986    2.189254   16.290471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163529    5.915846   14.189348    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447566    8.137847   14.189141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728073    8.864259   16.290669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442511    6.636770   16.308657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157806    8.864822   16.280210    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343148    1.741398   19.490221    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300743    2.610162   18.257790    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444386    2.426286   19.905098    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042937    4.559503   19.661710    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203598    4.427686   18.581084    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778859    4.024601   19.604628    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409572    4.945300   18.510906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858741    1.481987   20.257098    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768567    3.083992   20.288199    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353250    6.194815   19.668201    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352432    7.082456   18.553461    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104442    6.819389   20.089144    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048085    9.029531   19.671499    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200690    8.957778   18.574133    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786212    8.481137   19.694659    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404577    9.309182   18.509337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669796    5.882437   20.056642    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599075    7.600857   20.068682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459107    2.576006   19.334257    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055767    4.485426   19.586938    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331061    0.416012   19.530171    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353401    2.303478   20.588218    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478390    7.029501   19.566059    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057564    8.935403   19.584137    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342257    4.855124   19.527309    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101992    6.751110   20.447024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:25  -6.57   +inf  -269.787347    2             
iter:   2  22:04:30  -7.59  -4.54  -269.787303    2             
iter:   3  22:05:35  -7.51  -4.76  -269.787294    2             

Converged after 3 iterations.

Dipole moment: (46.140362, -8.685293, 0.806149) |e|*Ang

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

Kinetic:       -620.227036
Potential:     +464.511378
External:        +0.000000
XC:            -124.742191
Entropy (-ST):   -0.521891
Local:          +10.931500
--------------------------
Free energy:   -270.048239
Extrapolated:  -269.787294

Fermi level: -1.65832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94079    0.23600
  0   296     -1.92122    0.23318
  0   297     -1.76293    0.18500
  0   298     -1.38084    0.01467

  1   295     -1.98254    0.24060
  1   296     -1.95729    0.23803
  1   297     -1.88203    0.22588
  1   298     -1.75225    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00092   -0.00082    0.03629
  1 Cu    0.00099    0.00074    0.04344
  2 Cu    0.00218    0.00102    0.04457
  3 Cu    0.00135    0.00088    0.04646
  4 Cu    0.01075   -0.01364   -0.02810
  5 Cu    0.01239   -0.00730   -0.02535
  6 Cu   -0.01186   -0.02045   -0.02515
  7 Cu   -0.00545   -0.01676   -0.01551
  8 Cu    0.01206   -0.00684   -0.01167
  9 Cu    0.00313    0.00175    0.00660
 10 Cu   -0.00414   -0.00165    0.00328
 11 Cu   -0.00438    0.00173    0.00138
 12 Cu   -0.00556    0.00907   -0.01023
 13 Cu    0.00153    0.00347    0.00136
 14 Cu    0.00147   -0.00242    0.01944
 15 Cu   -0.00912    0.00018    0.01688
 16 Cu   -0.00104   -0.00053    0.04934
 17 Cu   -0.00024    0.00148    0.03755
 18 Cu    0.00143    0.00165    0.03767
 19 Cu   -0.00170    0.00070    0.04641
 20 Cu   -0.00877   -0.02701   -0.01883
 21 Cu   -0.00018   -0.01546   -0.00540
 22 Cu   -0.01185   -0.00114   -0.03751
 23 Cu   -0.00047   -0.00187    0.00782
 24 Cu   -0.00143   -0.00070    0.00716
 25 Cu   -0.00130    0.00830   -0.00187
 26 Cu    0.00068   -0.00273    0.00704
 27 Cu   -0.00054   -0.00009    0.01702
 28 Cu   -0.00044    0.00864    0.01995
 29 Cu   -0.00134    0.00616    0.01259
 30 Cu   -0.00125    0.00053    0.04918
 31 Cu   -0.00106    0.00062    0.03658
 32 Cu   -0.00732   -0.00614   -0.03793
 33 Cu   -0.00123   -0.00982   -0.05539
 34 Cu   -0.00753   -0.00297   -0.00404
 35 Cu   -0.00072    0.00605    0.00338
 36 Cu   -0.00691   -0.00059    0.01605
 37 Cu    0.01462   -0.01654   -0.09562
 38 Cu    0.00154    0.00123    0.04386
 39 Cu    0.00322    0.00073    0.04764
 40 Cu   -0.00510   -0.00853   -0.04919
 41 Cu    0.00957   -0.01331   -0.03446
 42 Cu    0.01127   -0.01080   -0.02984
 43 Cu    0.00101    0.00268    0.00336
 44 Cu    0.00058   -0.00079    0.01014
 45 Cu    0.00079    0.00404    0.02267
 46 Cu   -0.00158    0.00080    0.01474
 47 Cu    0.00052    0.00442    0.02424
 48 H     0.00453   -0.06955   -0.06338
 49 H     0.02137   -0.03157    0.55318
 50 H    -0.23372   -0.06485    0.05681
 51 H     0.01735   -0.01991    0.00222
 52 H     0.01392   -0.01420   -0.01947
 53 H     0.03088    0.02596   -0.00496
 54 H     0.01018    0.00886   -0.02015
 55 H     0.03828   -0.03162   -0.05489
 56 H     0.07218    0.01032   -0.03587
 57 H    -0.00774    0.01755   -0.00385
 58 H    -0.00186    0.00663   -0.01893
 59 H     0.01477    0.00068   -0.02117
 60 H     0.02019    0.02323    0.00224
 61 H     0.00703    0.01735   -0.00094
 62 H    -0.01314    0.02057   -0.01087
 63 H     0.01562   -0.00391   -0.01728
 64 H     0.01205    0.00934   -0.00534
 65 H     0.00508   -0.00120   -0.00319
 66 O    -0.07656   -0.06942   -0.06609
 67 O     0.01027   -0.04391    0.03320
 68 O    -0.03631    0.01884    0.00140
 69 O     0.10238    0.11578   -0.06690
 70 O    -0.00560   -0.00122    0.00779
 71 O     0.01377    0.03785    0.00021
 72 O     0.01358    0.00127    0.01252
 73 O     0.00619   -0.01866   -0.00485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161820    1.465453   14.191006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447608    3.684283   14.189848    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736407    1.466099   14.200639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021496    3.684399   14.202843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301390    4.403107   16.333907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018753    2.185832   16.329816    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729446    4.414940   16.288459    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445510    2.183386   16.306033    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734169    5.917935   14.198240    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136875   14.199753    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300973    5.905990   14.204451    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583394    8.142537   14.190645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588455    6.639000   16.290294    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297940    8.857813   16.321542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019426    6.637093   16.319158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300015    1.457543   14.199683    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584336    3.689725   14.189064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160248    4.413578   16.279498    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582985    2.189258   16.290491    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163530    5.915843   14.189354    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447568    8.137846   14.189153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728076    8.864258   16.290693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636768   16.308676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157809    8.864819   16.280227    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343169    1.741386   19.490189    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300725    2.610164   18.257785    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444445    2.426283   19.905140    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042972    4.559494   19.661710    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203661    4.427626   18.580974    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778894    4.024622   19.604620    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409590    4.945314   18.510844    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858548    1.481662   20.257022    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768783    3.083750   20.288359    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353229    6.194856   19.668194    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352436    7.082466   18.553401    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104441    6.819380   20.089139    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048130    9.029550   19.671493    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200721    8.957864   18.574212    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786251    8.481210   19.694638    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404598    9.309180   18.509315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669834    5.882487   20.056663    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599048    7.600913   20.068668    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459072    2.576069   19.334256    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055751    4.485355   19.587174    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331029    0.415923   19.530214    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353448    2.304344   20.588391    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478428    7.029446   19.566139    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057540    8.935393   19.584067    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342253    4.855093   19.527414    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101980    6.750974   20.447017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:40  -5.12   +inf  -269.791771    2             
iter:   2  22:11:45  -4.73  -3.39  -269.790996    2             
iter:   3  22:12:51  -5.66  -3.46  -269.787309    2             
iter:   4  22:13:56  -6.96  -4.74  -269.787290    2             
iter:   5  22:15:01  -7.55  -4.80  -269.787304    2             

Converged after 5 iterations.

Dipole moment: (46.140146, -8.688557, 0.805751) |e|*Ang

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

Kinetic:       -620.194780
Potential:     +464.479456
External:        +0.000000
XC:            -124.742809
Entropy (-ST):   -0.521896
Local:          +10.931777
--------------------------
Free energy:   -270.048252
Extrapolated:  -269.787304

Fermi level: -1.65877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94128    0.23600
  0   296     -1.92166    0.23318
  0   297     -1.76337    0.18500
  0   298     -1.38128    0.01467

  1   295     -1.98301    0.24060
  1   296     -1.95773    0.23803
  1   297     -1.88240    0.22587
  1   298     -1.75270    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00109   -0.00093    0.03607
  1 Cu    0.00106    0.00073    0.04337
  2 Cu    0.00197    0.00085    0.04412
  3 Cu    0.00131    0.00108    0.04647
  4 Cu    0.01073   -0.01371   -0.02843
  5 Cu    0.01247   -0.00724   -0.02529
  6 Cu   -0.01188   -0.02052   -0.02523
  7 Cu   -0.00553   -0.01667   -0.01565
  8 Cu    0.01198   -0.00716   -0.01213
  9 Cu    0.00309    0.00165    0.00616
 10 Cu   -0.00416   -0.00197    0.00263
 11 Cu   -0.00430    0.00168    0.00091
 12 Cu   -0.00669    0.00941   -0.00955
 13 Cu    0.00107    0.00393    0.00252
 14 Cu    0.00124   -0.00259    0.02429
 15 Cu   -0.00881    0.00135    0.01791
 16 Cu   -0.00095   -0.00042    0.04904
 17 Cu   -0.00033    0.00152    0.03672
 18 Cu    0.00134    0.00176    0.03722
 19 Cu   -0.00153    0.00075    0.04571
 20 Cu   -0.00879   -0.02695   -0.01890
 21 Cu   -0.00023   -0.01553   -0.00552
 22 Cu   -0.01177   -0.00122   -0.03755
 23 Cu   -0.00041   -0.00151    0.00755
 24 Cu   -0.00135   -0.00070    0.00681
 25 Cu   -0.00134    0.00865   -0.00219
 26 Cu    0.00062   -0.00265    0.00694
 27 Cu   -0.00068    0.00035    0.01804
 28 Cu    0.00017    0.00863    0.02023
 29 Cu   -0.00106    0.00523    0.01277
 30 Cu   -0.00120    0.00038    0.04858
 31 Cu   -0.00109    0.00062    0.03634
 32 Cu   -0.00730   -0.00602   -0.03800
 33 Cu   -0.00118   -0.00983   -0.05550
 34 Cu   -0.00743   -0.00329   -0.00441
 35 Cu   -0.00077    0.00595    0.00256
 36 Cu   -0.00541   -0.00024    0.01850
 37 Cu    0.01477   -0.01732   -0.09524
 38 Cu    0.00153    0.00139    0.04343
 39 Cu    0.00313    0.00053    0.04727
 40 Cu   -0.00504   -0.00848   -0.04921
 41 Cu    0.00953   -0.01321   -0.03437
 42 Cu    0.01124   -0.01089   -0.03008
 43 Cu    0.00099    0.00305    0.00294
 44 Cu    0.00056   -0.00073    0.00948
 45 Cu    0.00127    0.00467    0.02011
 46 Cu   -0.00179   -0.00101    0.01496
 47 Cu   -0.00061    0.00468    0.02339
 48 H     0.00258   -0.06668   -0.06377
 49 H     0.02122   -0.03160    0.55412
 50 H    -0.23476   -0.06213    0.05714
 51 H     0.01758   -0.01982    0.00208
 52 H     0.01157   -0.01331   -0.00565
 53 H     0.03006    0.02458   -0.00475
 54 H     0.01022    0.00828   -0.01372
 55 H     0.05813    0.00179   -0.04067
 56 H     0.05467    0.03439   -0.04522
 57 H    -0.00570    0.01429   -0.00339
 58 H    -0.00130    0.00636   -0.01386
 59 H     0.01501    0.00015   -0.02112
 60 H     0.01631    0.02392    0.00287
 61 H     0.00836    0.01782   -0.00722
 62 H    -0.01728    0.01444   -0.00965
 63 H     0.01512   -0.00380   -0.01592
 64 H     0.00917    0.00361   -0.00784
 65 H     0.00769   -0.00605   -0.00109
 66 O    -0.07231   -0.07656   -0.06754
 67 O     0.01355   -0.04176    0.01152
 68 O    -0.03138    0.02662   -0.00322
 69 O     0.09981    0.02710   -0.07355
 70 O    -0.01081    0.00525   -0.00031
 71 O     0.01804    0.04076    0.00869
 72 O     0.01617    0.00568    0.00218
 73 O     0.00688   -0.00230   -0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161821    1.465452   14.191020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447610    3.684280   14.189865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736411    1.466094   14.200657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684396   14.202858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301394    4.403100   16.333937    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018755    2.185828   16.329845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729448    4.414935   16.288497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445516    2.183383   16.306059    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734170    5.917930   14.198257    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136873   14.199770    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300974    5.905987   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583396    8.142539   14.190659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588458    6.638996   16.290314    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297943    8.857809   16.321565    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019430    6.637089   16.319183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300016    1.457543   14.199692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584337    3.689722   14.189070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160253    4.413575   16.279524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582985    2.189261   16.290523    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163530    5.915840   14.189364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447573    8.137845   14.189173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728082    8.864257   16.290724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636764   16.308706    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157811    8.864814   16.280254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343189    1.741384   19.490141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300697    2.610168   18.257777    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444525    2.426299   19.905204    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043017    4.559481   19.661713    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203738    4.427545   18.580895    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778938    4.024642   19.604610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409615    4.945329   18.510793    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858387    1.481401   20.256995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768990    3.083553   20.288535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353211    6.194897   19.668189    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352447    7.082477   18.553345    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104440    6.819363   20.089135    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048175    9.029579   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200772    8.957990   18.574293    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786284    8.481280   19.694615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404626    9.309178   18.509296    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669876    5.882529   20.056681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599022    7.600967   20.068659    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459041    2.576127   19.334243    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055733    4.485266   19.587405    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331006    0.415832   19.530251    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353501    2.305173   20.588608    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478458    7.029393   19.566212    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057537    8.935400   19.584009    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342260    4.855065   19.527516    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750848   20.447008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:46  -5.22   +inf  -269.790673    3             
iter:   2  22:18:51  -4.84  -3.44  -269.790063    2             
iter:   3  22:19:57  -5.75  -3.53  -269.787237    2             
iter:   4  22:21:02  -6.96  -4.72  -269.787211    2             
iter:   5  22:22:07  -7.24  -4.82  -269.787234    2             
iter:   6  22:23:13  -7.74  -4.74  -269.787231    2             

Converged after 6 iterations.

Dipole moment: (46.140067, -8.694098, 0.805658) |e|*Ang

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

Kinetic:       -620.221029
Potential:     +464.500382
External:        +0.000000
XC:            -124.738141
Entropy (-ST):   -0.521884
Local:          +10.932498
--------------------------
Free energy:   -270.048173
Extrapolated:  -269.787231

Fermi level: -1.65894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94132    0.23599
  0   296     -1.92183    0.23317
  0   297     -1.76353    0.18500
  0   298     -1.38150    0.01468

  1   295     -1.98313    0.24059
  1   296     -1.95788    0.23802
  1   297     -1.88246    0.22584
  1   298     -1.75288    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00108    0.03661
  1 Cu    0.00098    0.00070    0.04410
  2 Cu    0.00213    0.00076    0.04464
  3 Cu    0.00126    0.00092    0.04720
  4 Cu    0.01075   -0.01382   -0.02871
  5 Cu    0.01252   -0.00736   -0.02551
  6 Cu   -0.01188   -0.02051   -0.02537
  7 Cu   -0.00572   -0.01675   -0.01573
  8 Cu    0.01193   -0.00716   -0.01376
  9 Cu    0.00305    0.00163    0.00494
 10 Cu   -0.00422   -0.00184    0.00097
 11 Cu   -0.00420    0.00176   -0.00039
 12 Cu   -0.00687    0.00916   -0.01055
 13 Cu    0.00110    0.00422    0.00175
 14 Cu    0.00140   -0.00273    0.02371
 15 Cu   -0.00876    0.00155    0.01696
 16 Cu   -0.00093   -0.00028    0.04963
 17 Cu   -0.00040    0.00156    0.03704
 18 Cu    0.00135    0.00186    0.03776
 19 Cu   -0.00154    0.00083    0.04607
 20 Cu   -0.00883   -0.02697   -0.01891
 21 Cu   -0.00017   -0.01546   -0.00563
 22 Cu   -0.01185   -0.00117   -0.03763
 23 Cu   -0.00034   -0.00145    0.00618
 24 Cu   -0.00120   -0.00079    0.00507
 25 Cu   -0.00132    0.00865   -0.00366
 26 Cu    0.00060   -0.00262    0.00524
 27 Cu   -0.00072    0.00014    0.01680
 28 Cu    0.00009    0.00878    0.01908
 29 Cu   -0.00112    0.00496    0.01155
 30 Cu   -0.00124    0.00017    0.04914
 31 Cu   -0.00096    0.00063    0.03687
 32 Cu   -0.00715   -0.00604   -0.03803
 33 Cu   -0.00120   -0.00996   -0.05568
 34 Cu   -0.00732   -0.00330   -0.00596
 35 Cu   -0.00084    0.00601    0.00115
 36 Cu   -0.00534   -0.00035    0.01766
 37 Cu    0.01474   -0.01711   -0.09644
 38 Cu    0.00151    0.00144    0.04386
 39 Cu    0.00321    0.00067    0.04777
 40 Cu   -0.00501   -0.00832   -0.04928
 41 Cu    0.00955   -0.01303   -0.03453
 42 Cu    0.01127   -0.01088   -0.03030
 43 Cu    0.00091    0.00314    0.00152
 44 Cu    0.00044   -0.00079    0.00764
 45 Cu    0.00123    0.00481    0.01902
 46 Cu   -0.00169   -0.00127    0.01381
 47 Cu   -0.00055    0.00491    0.02218
 48 H     0.00125   -0.06448   -0.06392
 49 H     0.02091   -0.03147    0.55425
 50 H    -0.23618   -0.05922    0.05767
 51 H     0.01614   -0.01961    0.00243
 52 H     0.00992   -0.01256    0.00596
 53 H     0.02879    0.02287   -0.00433
 54 H     0.01006    0.00789   -0.00824
 55 H     0.07621    0.03216   -0.02739
 56 H     0.03857    0.05662   -0.05389
 57 H    -0.00375    0.01107   -0.00282
 58 H    -0.00082    0.00610   -0.00942
 59 H     0.01505   -0.00041   -0.02091
 60 H     0.01404    0.02428    0.00318
 61 H     0.00911    0.01798   -0.01232
 62 H    -0.02066    0.00901   -0.00854
 63 H     0.01494   -0.00384   -0.01440
 64 H     0.00662   -0.00131   -0.00990
 65 H     0.00982   -0.01027    0.00071
 66 O    -0.06859   -0.08119   -0.06637
 67 O     0.01809   -0.04071   -0.00665
 68 O    -0.02604    0.03466   -0.00661
 69 O     0.09801   -0.05572   -0.08035
 70 O    -0.01495    0.01034   -0.00682
 71 O     0.02044    0.04141    0.01695
 72 O     0.01801    0.00948   -0.00567
 73 O     0.00769    0.01061   -0.00433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161821    1.465452   14.191020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447610    3.684280   14.189865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736412    1.466094   14.200657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684396   14.202858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301394    4.403100   16.333938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018755    2.185828   16.329847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729448    4.414934   16.288501    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445516    2.183383   16.306060    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.917930   14.198258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136873   14.199770    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300974    5.905987   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583396    8.142539   14.190659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588458    6.638996   16.290315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297944    8.857809   16.321566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019430    6.637089   16.319183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300016    1.457543   14.199692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584337    3.689722   14.189070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160254    4.413575   16.279526    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582985    2.189261   16.290525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163530    5.915840   14.189364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447573    8.137845   14.189173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728082    8.864257   16.290724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636763   16.308707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157811    8.864814   16.280255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343188    1.741386   19.490139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300696    2.610169   18.257777    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444528    2.426303   19.905207    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043018    4.559481   19.661713    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203740    4.427542   18.580905    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778939    4.024641   19.604610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409616    4.945330   18.510797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858399    1.481424   20.257009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768981    3.083569   20.288535    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353212    6.194895   19.668189    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352448    7.082477   18.553348    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104440    6.819361   20.089135    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048174    9.029581   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200776    8.957997   18.574292    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786282    8.481278   19.694615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404627    9.309178   18.509297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669875    5.882526   20.056679    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599023    7.600965   20.068661    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459043    2.576124   19.334242    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055735    4.485263   19.587396    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331010    0.415836   19.530249    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353501    2.305129   20.588612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478455    7.029395   19.566208    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057541    8.935403   19.584015    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342262    4.855067   19.527512    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750856   20.447008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:48  -5.83   +inf  -269.787489    2             
iter:   2  22:26:53  -5.98  -3.97  -269.787482    2             
iter:   3  22:27:59  -6.66  -4.14  -269.787232    2             
iter:   4  22:29:04  -6.63  -4.62  -269.787223    2             
iter:   5  22:30:09  -7.72  -5.08  -269.787225    2             

Converged after 5 iterations.

Dipole moment: (46.140006, -8.694271, 0.806087) |e|*Ang

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

Kinetic:       -620.121545
Potential:     +464.410153
External:        +0.000000
XC:            -124.748360
Entropy (-ST):   -0.521901
Local:          +10.933477
--------------------------
Free energy:   -270.048176
Extrapolated:  -269.787225

Fermi level: -1.65889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94128    0.23599
  0   296     -1.92179    0.23318
  0   297     -1.76350    0.18501
  0   298     -1.38140    0.01467

  1   295     -1.98309    0.24060
  1   296     -1.95783    0.23802
  1   297     -1.88234    0.22583
  1   298     -1.75280    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00086    0.03546
  1 Cu    0.00107    0.00070    0.04272
  2 Cu    0.00198    0.00092    0.04364
  3 Cu    0.00133    0.00102    0.04580
  4 Cu    0.01074   -0.01370   -0.02903
  5 Cu    0.01244   -0.00721   -0.02610
  6 Cu   -0.01189   -0.02054   -0.02605
  7 Cu   -0.00548   -0.01668   -0.01645
  8 Cu    0.01203   -0.00688   -0.01336
  9 Cu    0.00313    0.00176    0.00527
 10 Cu   -0.00414   -0.00161    0.00146
 11 Cu   -0.00440    0.00177    0.00000
 12 Cu   -0.00610    0.00924   -0.01141
 13 Cu    0.00140    0.00423    0.00018
 14 Cu    0.00144   -0.00250    0.02062
 15 Cu   -0.00908    0.00127    0.01573
 16 Cu   -0.00097   -0.00051    0.04850
 17 Cu   -0.00029    0.00152    0.03637
 18 Cu    0.00137    0.00169    0.03675
 19 Cu   -0.00156    0.00074    0.04530
 20 Cu   -0.00876   -0.02691   -0.01972
 21 Cu   -0.00025   -0.01552   -0.00623
 22 Cu   -0.01177   -0.00118   -0.03838
 23 Cu   -0.00047   -0.00172    0.00655
 24 Cu   -0.00134   -0.00077    0.00550
 25 Cu   -0.00133    0.00840   -0.00318
 26 Cu    0.00064   -0.00269    0.00559
 27 Cu   -0.00064   -0.00032    0.01617
 28 Cu   -0.00007    0.00847    0.01826
 29 Cu   -0.00104    0.00512    0.01080
 30 Cu   -0.00120    0.00047    0.04818
 31 Cu   -0.00113    0.00058    0.03579
 32 Cu   -0.00733   -0.00605   -0.03888
 33 Cu   -0.00118   -0.00984   -0.05628
 34 Cu   -0.00747   -0.00310   -0.00564
 35 Cu   -0.00071    0.00611    0.00177
 36 Cu   -0.00613   -0.00026    0.01631
 37 Cu    0.01478   -0.01639   -0.09721
 38 Cu    0.00153    0.00131    0.04296
 39 Cu    0.00313    0.00057    0.04677
 40 Cu   -0.00508   -0.00849   -0.05005
 41 Cu    0.00956   -0.01323   -0.03524
 42 Cu    0.01127   -0.01089   -0.03073
 43 Cu    0.00104    0.00281    0.00200
 44 Cu    0.00054   -0.00089    0.00827
 45 Cu    0.00102    0.00434    0.01926
 46 Cu   -0.00182   -0.00083    0.01304
 47 Cu   -0.00013    0.00458    0.02200
 48 H     0.00132   -0.06434   -0.06385
 49 H     0.02104   -0.03141    0.55420
 50 H    -0.23644   -0.05946    0.05750
 51 H     0.01542   -0.01945    0.00235
 52 H     0.01021   -0.01228    0.00506
 53 H     0.02845    0.02274   -0.00446
 54 H     0.00985    0.00805   -0.00861
 55 H     0.07601    0.03050   -0.02745
 56 H     0.03832    0.05567   -0.05469
 57 H    -0.00371    0.01091   -0.00298
 58 H    -0.00092    0.00614   -0.00973
 59 H     0.01491   -0.00026   -0.02085
 60 H     0.01464    0.02404    0.00299
 61 H     0.00858    0.01738   -0.01188
 62 H    -0.02034    0.00919   -0.00875
 63 H     0.01507   -0.00382   -0.01440
 64 H     0.00654   -0.00116   -0.01003
 65 H     0.00983   -0.01030    0.00076
 66 O    -0.06806   -0.08008   -0.06514
 67 O     0.02079   -0.04214   -0.00817
 68 O    -0.02414    0.03654   -0.00737
 69 O     0.09742   -0.07341   -0.08247
 70 O    -0.01535    0.01123   -0.00815
 71 O     0.01885    0.03874    0.01767
 72 O     0.01808    0.01065   -0.00671
 73 O     0.00780    0.01229   -0.00404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161821    1.465452   14.191020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447610    3.684280   14.189866    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736412    1.466094   14.200658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684395   14.202859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301394    4.403099   16.333940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018756    2.185827   16.329849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729448    4.414934   16.288505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445517    2.183383   16.306062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.917930   14.198259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136873   14.199770    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300975    5.905987   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583397    8.142539   14.190659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588458    6.638996   16.290317    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297944    8.857809   16.321567    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019431    6.637088   16.319185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300017    1.457543   14.199692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584337    3.689722   14.189069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160254    4.413575   16.279529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582985    2.189261   16.290527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163530    5.915840   14.189364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447573    8.137845   14.189174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728083    8.864257   16.290726    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636763   16.308709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157811    8.864814   16.280257    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343187    1.741391   19.490133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300692    2.610170   18.257778    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444534    2.426312   19.905215    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043020    4.559480   19.661714    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203744    4.427535   18.580924    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778941    4.024640   19.604610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409618    4.945330   18.510805    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858425    1.481468   20.257037    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768965    3.083601   20.288533    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353215    6.194892   19.668190    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352450    7.082478   18.553352    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104440    6.819358   20.089135    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048173    9.029585   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200783    8.958011   18.574288    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786278    8.481273   19.694615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404630    9.309177   18.509299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669874    5.882519   20.056677    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599025    7.600961   20.068664    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459048    2.576119   19.334241    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055741    4.485256   19.587379    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331019    0.415844   19.530243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353502    2.305031   20.588620    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478448    7.029401   19.566200    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057549    8.935407   19.584026    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342267    4.855073   19.527504    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750871   20.447007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:53  -6.93   +inf  -269.787259    2             
iter:   2  22:32:59  -6.97  -4.54  -269.787280    2             
iter:   3  22:34:04  -7.88  -4.54  -269.787243    1             

Converged after 3 iterations.

Dipole moment: (46.139959, -8.694715, 0.805978) |e|*Ang

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

Kinetic:       -620.195480
Potential:     +464.477083
External:        +0.000000
XC:            -124.741544
Entropy (-ST):   -0.521890
Local:          +10.933643
--------------------------
Free energy:   -270.048188
Extrapolated:  -269.787243

Fermi level: -1.65887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94125    0.23599
  0   296     -1.92176    0.23318
  0   297     -1.76348    0.18501
  0   298     -1.38140    0.01468

  1   295     -1.98303    0.24059
  1   296     -1.95782    0.23803
  1   297     -1.88235    0.22583
  1   298     -1.75279    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00034    0.03563
  1 Cu    0.00123    0.00097    0.04221
  2 Cu    0.00161    0.00128    0.04378
  3 Cu    0.00151    0.00152    0.04538
  4 Cu    0.01065   -0.01356   -0.02832
  5 Cu    0.01237   -0.00700   -0.02498
  6 Cu   -0.01193   -0.02070   -0.02568
  7 Cu   -0.00514   -0.01652   -0.01554
  8 Cu    0.01207   -0.00734   -0.01338
  9 Cu    0.00333    0.00179    0.00485
 10 Cu   -0.00412   -0.00193    0.00146
 11 Cu   -0.00496    0.00161   -0.00040
 12 Cu   -0.00654    0.00979   -0.01123
 13 Cu    0.00138    0.00374   -0.00027
 14 Cu    0.00125   -0.00203    0.02105
 15 Cu   -0.00895    0.00119    0.01497
 16 Cu   -0.00104   -0.00102    0.04841
 17 Cu   -0.00021    0.00127    0.03684
 18 Cu    0.00139    0.00124    0.03677
 19 Cu   -0.00147    0.00039    0.04581
 20 Cu   -0.00868   -0.02671   -0.01896
 21 Cu   -0.00047   -0.01566   -0.00568
 22 Cu   -0.01155   -0.00123   -0.03794
 23 Cu   -0.00082   -0.00150    0.00635
 24 Cu   -0.00138   -0.00045    0.00571
 25 Cu   -0.00141    0.00897   -0.00339
 26 Cu    0.00069   -0.00237    0.00598
 27 Cu   -0.00063    0.00071    0.01638
 28 Cu    0.00028    0.00811    0.01819
 29 Cu   -0.00098    0.00545    0.01101
 30 Cu   -0.00115    0.00103    0.04821
 31 Cu   -0.00146    0.00074    0.03571
 32 Cu   -0.00759   -0.00606   -0.03815
 33 Cu   -0.00105   -0.00969   -0.05567
 34 Cu   -0.00756   -0.00381   -0.00564
 35 Cu   -0.00034    0.00590    0.00116
 36 Cu   -0.00549    0.00037    0.01623
 37 Cu    0.01471   -0.01755   -0.09774
 38 Cu    0.00158    0.00100    0.04317
 39 Cu    0.00296    0.00010    0.04702
 40 Cu   -0.00516   -0.00871   -0.04913
 41 Cu    0.00954   -0.01348   -0.03412
 42 Cu    0.01125   -0.01098   -0.02984
 43 Cu    0.00151    0.00316    0.00177
 44 Cu    0.00053   -0.00081    0.00845
 45 Cu    0.00131    0.00402    0.01803
 46 Cu   -0.00187   -0.00093    0.01281
 47 Cu   -0.00083    0.00406    0.02126
 48 H     0.00148   -0.06472   -0.06377
 49 H     0.02101   -0.03149    0.55409
 50 H    -0.23671   -0.05979    0.05777
 51 H     0.01616   -0.01952    0.00228
 52 H     0.01031   -0.01234    0.00443
 53 H     0.02879    0.02318   -0.00447
 54 H     0.00996    0.00817   -0.00896
 55 H     0.07422    0.02729   -0.02860
 56 H     0.04060    0.05263   -0.05342
 57 H    -0.00396    0.01137   -0.00305
 58 H    -0.00099    0.00624   -0.01020
 59 H     0.01508   -0.00016   -0.02095
 60 H     0.01445    0.02403    0.00303
 61 H     0.00868    0.01741   -0.01186
 62 H    -0.02021    0.00943   -0.00884
 63 H     0.01504   -0.00392   -0.01495
 64 H     0.00669   -0.00088   -0.00990
 65 H     0.00969   -0.01001    0.00059
 66 O    -0.06799   -0.08023   -0.06481
 67 O     0.02091   -0.04225   -0.00626
 68 O    -0.02491    0.03532   -0.00686
 69 O     0.09818   -0.06523   -0.08099
 70 O    -0.01502    0.01125   -0.00742
 71 O     0.01825    0.03902    0.01654
 72 O     0.01809    0.01040   -0.00594
 73 O     0.00766    0.01170   -0.00413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161822    1.465451   14.191020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447610    3.684279   14.189867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736413    1.466093   14.200659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684395   14.202859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301394    4.403098   16.333942    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018756    2.185827   16.329852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729449    4.414933   16.288511    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445517    2.183383   16.306064    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.917929   14.198260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136873   14.199771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300975    5.905986   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583397    8.142539   14.190660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588458    6.638995   16.290319    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297945    8.857808   16.321569    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019432    6.637087   16.319186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300017    1.457543   14.199691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584338    3.689721   14.189069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160256    4.413574   16.279532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582985    2.189261   16.290529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163531    5.915840   14.189364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447574    8.137845   14.189175    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728084    8.864257   16.290728    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636761   16.308712    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157811    8.864813   16.280259    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343186    1.741399   19.490124    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300687    2.610171   18.257779    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444542    2.426324   19.905227    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043024    4.559479   19.661716    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203750    4.427525   18.580952    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778944    4.024637   19.604610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409622    4.945332   18.510816    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858462    1.481533   20.257078    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768942    3.083647   20.288531    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353219    6.194888   19.668191    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352454    7.082479   18.553359    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104440    6.819353   20.089134    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048171    9.029591   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200794    8.958032   18.574284    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786271    8.481266   19.694615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404633    9.309176   18.509302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669872    5.882509   20.056672    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599029    7.600955   20.068669    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459056    2.576113   19.334240    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055751    4.485244   19.587353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331033    0.415856   19.530236    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353503    2.304884   20.588632    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478439    7.029409   19.566188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057559    8.935412   19.584043    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342275    4.855081   19.527493    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750895   20.447007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:08  -5.98   +inf  -269.787357    2             
iter:   2  22:40:13  -6.48  -4.23  -269.787351    2             
iter:   3  22:41:18  -7.15  -4.38  -269.787257    2             
iter:   4  22:42:24  -6.67  -4.85  -269.787248    2             
iter:   5  22:43:29  -8.07  -5.20  -269.787250    2             

Converged after 5 iterations.

Dipole moment: (46.139957, -8.695095, 0.806157) |e|*Ang

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

Kinetic:       -620.124258
Potential:     +464.412666
External:        +0.000000
XC:            -124.748446
Entropy (-ST):   -0.521899
Local:          +10.933739
--------------------------
Free energy:   -270.048199
Extrapolated:  -269.787250

Fermi level: -1.65883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94123    0.23599
  0   296     -1.92173    0.23318
  0   297     -1.76345    0.18501
  0   298     -1.38135    0.01467

  1   295     -1.98303    0.24060
  1   296     -1.95779    0.23802
  1   297     -1.88230    0.22583
  1   298     -1.75275    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00081    0.03535
  1 Cu    0.00113    0.00068    0.04243
  2 Cu    0.00186    0.00094    0.04351
  3 Cu    0.00138    0.00107    0.04552
  4 Cu    0.01072   -0.01363   -0.02890
  5 Cu    0.01242   -0.00719   -0.02598
  6 Cu   -0.01192   -0.02059   -0.02601
  7 Cu   -0.00536   -0.01665   -0.01637
  8 Cu    0.01206   -0.00687   -0.01320
  9 Cu    0.00322    0.00177    0.00528
 10 Cu   -0.00413   -0.00155    0.00158
 11 Cu   -0.00454    0.00174    0.00005
 12 Cu   -0.00608    0.00932   -0.01130
 13 Cu    0.00144    0.00422    0.00008
 14 Cu    0.00142   -0.00241    0.02061
 15 Cu   -0.00910    0.00129    0.01556
 16 Cu   -0.00099   -0.00057    0.04832
 17 Cu   -0.00025    0.00152    0.03638
 18 Cu    0.00137    0.00165    0.03665
 19 Cu   -0.00154    0.00071    0.04531
 20 Cu   -0.00874   -0.02686   -0.01977
 21 Cu   -0.00033   -0.01556   -0.00618
 22 Cu   -0.01171   -0.00117   -0.03839
 23 Cu   -0.00055   -0.00179    0.00654
 24 Cu   -0.00137   -0.00069    0.00559
 25 Cu   -0.00133    0.00840   -0.00316
 26 Cu    0.00066   -0.00264    0.00570
 27 Cu   -0.00062   -0.00025    0.01630
 28 Cu   -0.00003    0.00845    0.01838
 29 Cu   -0.00101    0.00513    0.01098
 30 Cu   -0.00119    0.00055    0.04799
 31 Cu   -0.00124    0.00054    0.03563
 32 Cu   -0.00743   -0.00608   -0.03889
 33 Cu   -0.00114   -0.00977   -0.05619
 34 Cu   -0.00754   -0.00313   -0.00552
 35 Cu   -0.00063    0.00609    0.00184
 36 Cu   -0.00614   -0.00016    0.01627
 37 Cu    0.01478   -0.01650   -0.09725
 38 Cu    0.00155    0.00131    0.04290
 39 Cu    0.00308    0.00051    0.04663
 40 Cu   -0.00511   -0.00858   -0.05007
 41 Cu    0.00956   -0.01333   -0.03517
 42 Cu    0.01128   -0.01089   -0.03059
 43 Cu    0.00116    0.00277    0.00205
 44 Cu    0.00057   -0.00088    0.00843
 45 Cu    0.00103    0.00429    0.01913
 46 Cu   -0.00186   -0.00084    0.01307
 47 Cu   -0.00021    0.00449    0.02196
 48 H     0.00177   -0.06511   -0.06368
 49 H     0.02105   -0.03144    0.55405
 50 H    -0.23617   -0.06049    0.05740
 51 H     0.01573   -0.01956    0.00224
 52 H     0.01069   -0.01255    0.00196
 53 H     0.02887    0.02329   -0.00456
 54 H     0.00994    0.00821   -0.00995
 55 H     0.07086    0.02126   -0.03105
 56 H     0.04328    0.04852   -0.05200
 57 H    -0.00426    0.01182   -0.00316
 58 H    -0.00110    0.00625   -0.01086
 59 H     0.01492    0.00006   -0.02093
 60 H     0.01542    0.02393    0.00295
 61 H     0.00843    0.01735   -0.01044
 62 H    -0.01945    0.01056   -0.00903
 63 H     0.01517   -0.00382   -0.01494
 64 H     0.00717    0.00027   -0.00946
 65 H     0.00927   -0.00909    0.00022
 66 O    -0.06910   -0.07897   -0.06475
 67 O     0.02032   -0.04264   -0.00410
 68 O    -0.02544    0.03482   -0.00650
 69 O     0.09767   -0.05426   -0.08099
 70 O    -0.01437    0.01020   -0.00676
 71 O     0.01806    0.03863    0.01578
 72 O     0.01782    0.00981   -0.00511
 73 O     0.00769    0.00916   -0.00410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161822    1.465451   14.191021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447611    3.684279   14.189868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736413    1.466092   14.200660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684394   14.202861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301395    4.403097   16.333946    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018757    2.185826   16.329855    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729450    4.414932   16.288518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445518    2.183382   16.306067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.917928   14.198262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019743    8.136872   14.199773    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300975    5.905986   14.204461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583398    8.142540   14.190661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588459    6.638995   16.290321    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297946    8.857807   16.321571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019433    6.637086   16.319189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300017    1.457543   14.199691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584338    3.689721   14.189068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160257    4.413574   16.279536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582986    2.189262   16.290532    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163531    5.915839   14.189365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447574    8.137845   14.189177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728085    8.864256   16.290731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636760   16.308715    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157811    8.864812   16.280262    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343185    1.741408   19.490113    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300681    2.610173   18.257780    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444553    2.426340   19.905243    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043028    4.559477   19.661718    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203759    4.427511   18.580987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778948    4.024634   19.604609    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409627    4.945334   18.510830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858508    1.481613   20.257131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768914    3.083703   20.288530    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353224    6.194883   19.668192    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352458    7.082480   18.553366    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104440    6.819347   20.089134    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048170    9.029598   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200808    8.958059   18.574279    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786264    8.481257   19.694615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404638    9.309176   18.509305    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669870    5.882497   20.056667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599033    7.600948   20.068675    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459066    2.576105   19.334239    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055765    4.485228   19.587321    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331052    0.415871   19.530226    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353505    2.304695   20.588648    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478427    7.029420   19.566172    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057572    8.935418   19.584065    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342285    4.855091   19.527478    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750925   20.447006    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:13  -6.93   +inf  -269.787291    2             
iter:   2  22:46:18  -6.76  -4.41  -269.787318    2             
iter:   3  22:47:24  -7.71  -4.46  -269.787266    2             

Converged after 3 iterations.

Dipole moment: (46.139924, -8.695503, 0.806050) |e|*Ang

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

Kinetic:       -620.178141
Potential:     +464.461583
External:        +0.000000
XC:            -124.743738
Entropy (-ST):   -0.521894
Local:          +10.933977
--------------------------
Free energy:   -270.048213
Extrapolated:  -269.787266

Fermi level: -1.65874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94111    0.23599
  0   296     -1.92164    0.23318
  0   297     -1.76335    0.18501
  0   298     -1.38127    0.01468

  1   295     -1.98291    0.24059
  1   296     -1.95768    0.23802
  1   297     -1.88223    0.22584
  1   298     -1.75266    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00078    0.03623
  1 Cu    0.00096    0.00086    0.04347
  2 Cu    0.00211    0.00103    0.04433
  3 Cu    0.00130    0.00112    0.04655
  4 Cu    0.01069   -0.01385   -0.02901
  5 Cu    0.01246   -0.00724   -0.02562
  6 Cu   -0.01181   -0.02055   -0.02579
  7 Cu   -0.00564   -0.01671   -0.01586
  8 Cu    0.01194   -0.00731   -0.01392
  9 Cu    0.00308    0.00167    0.00477
 10 Cu   -0.00420   -0.00199    0.00088
 11 Cu   -0.00433    0.00176   -0.00052
 12 Cu   -0.00675    0.00935   -0.01128
 13 Cu    0.00117    0.00411    0.00058
 14 Cu    0.00134   -0.00249    0.02177
 15 Cu   -0.00877    0.00148    0.01589
 16 Cu   -0.00096   -0.00057    0.04912
 17 Cu   -0.00032    0.00138    0.03687
 18 Cu    0.00135    0.00158    0.03727
 19 Cu   -0.00158    0.00062    0.04588
 20 Cu   -0.00880   -0.02691   -0.01899
 21 Cu   -0.00016   -0.01551   -0.00592
 22 Cu   -0.01181   -0.00125   -0.03796
 23 Cu   -0.00040   -0.00132    0.00619
 24 Cu   -0.00122   -0.00075    0.00500
 25 Cu   -0.00132    0.00885   -0.00379
 26 Cu    0.00061   -0.00259    0.00522
 27 Cu   -0.00072    0.00027    0.01593
 28 Cu    0.00010    0.00850    0.01811
 29 Cu   -0.00110    0.00510    0.01073
 30 Cu   -0.00124    0.00050    0.04885
 31 Cu   -0.00099    0.00077    0.03646
 32 Cu   -0.00717   -0.00599   -0.03823
 33 Cu   -0.00120   -0.00997   -0.05603
 34 Cu   -0.00734   -0.00354   -0.00608
 35 Cu   -0.00071    0.00602    0.00087
 36 Cu   -0.00540   -0.00016    0.01653
 37 Cu    0.01471   -0.01716   -0.09748
 38 Cu    0.00153    0.00118    0.04349
 39 Cu    0.00318    0.00049    0.04743
 40 Cu   -0.00503   -0.00834   -0.04931
 41 Cu    0.00954   -0.01305   -0.03457
 42 Cu    0.01121   -0.01093   -0.03047
 43 Cu    0.00098    0.00327    0.00143
 44 Cu    0.00045   -0.00081    0.00767
 45 Cu    0.00127    0.00450    0.01847
 46 Cu   -0.00169   -0.00112    0.01293
 47 Cu   -0.00061    0.00458    0.02133
 48 H     0.00207   -0.06565   -0.06356
 49 H     0.02101   -0.03152    0.55388
 50 H    -0.23633   -0.06169    0.05753
 51 H     0.01664   -0.01971    0.00189
 52 H     0.01091   -0.01276    0.00035
 53 H     0.02938    0.02386   -0.00470
 54 H     0.01015    0.00831   -0.01071
 55 H     0.06775    0.01495   -0.03319
 56 H     0.04674    0.04289   -0.05021
 57 H    -0.00466    0.01249   -0.00335
 58 H    -0.00125    0.00637   -0.01153
 59 H     0.01505    0.00038   -0.02105
 60 H     0.01545    0.02401    0.00306
 61 H     0.00854    0.01750   -0.00998
 62 H    -0.01908    0.01125   -0.00922
 63 H     0.01526   -0.00372   -0.01566
 64 H     0.00744    0.00095   -0.00928
 65 H     0.00904   -0.00838   -0.00001
 66 O    -0.06875   -0.07890   -0.06447
 67 O     0.02128   -0.04319   -0.00308
 68 O    -0.02561    0.03412   -0.00636
 69 O     0.09825   -0.05076   -0.08015
 70 O    -0.01424    0.01054   -0.00632
 71 O     0.01691    0.03835    0.01467
 72 O     0.01783    0.00983   -0.00488
 73 O     0.00761    0.00928   -0.00405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161823    1.465451   14.191022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447612    3.684278   14.189870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736414    1.466091   14.200662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684393   14.202862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301396    4.403095   16.333950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018757    2.185825   16.329860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729450    4.414931   16.288527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445520    2.183382   16.306070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734171    5.917927   14.198264    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019744    8.136872   14.199774    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300975    5.905986   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583398    8.142540   14.190662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588460    6.638994   16.290324    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297947    8.857806   16.321574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019434    6.637085   16.319191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300018    1.457542   14.199691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584339    3.689720   14.189067    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160259    4.413574   16.279541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582986    2.189263   16.290536    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163532    5.915839   14.189365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447575    8.137844   14.189179    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728086    8.864256   16.290734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442512    6.636758   16.308719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157812    8.864811   16.280265    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343183    1.741419   19.490099    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300672    2.610175   18.257781    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444567    2.426358   19.905263    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043034    4.559475   19.661720    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203771    4.427494   18.581028    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778954    4.024631   19.604608    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409633    4.945336   18.510846    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858561    1.481703   20.257195    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768884    3.083765   20.288531    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353229    6.194877   19.668194    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352464    7.082482   18.553375    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104439    6.819340   20.089134    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048169    9.029608   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200826    8.958094   18.574274    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786255    8.481248   19.694614    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404645    9.309174   18.509309    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669868    5.882483   20.056661    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599037    7.600941   20.068682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459078    2.576095   19.334238    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055784    4.485207   19.587283    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331075    0.415890   19.530214    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353507    2.304466   20.588670    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478412    7.029434   19.566153    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057586    8.935425   19.584091    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342297    4.855104   19.527460    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.750961   20.447005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:22  -6.19   +inf  -269.787330    2             
iter:   2  22:52:27  -6.66  -4.31  -269.787344    2             
iter:   3  22:53:32  -7.32  -4.43  -269.787277    2             
iter:   4  22:54:38  -6.96  -4.90  -269.787272    2             
iter:   5  22:55:43  -7.74  -5.40  -269.787270    2             

Converged after 5 iterations.

Dipole moment: (46.139941, -8.696290, 0.806159) |e|*Ang

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

Kinetic:       -620.132732
Potential:     +464.420723
External:        +0.000000
XC:            -124.748256
Entropy (-ST):   -0.521900
Local:          +10.933945
--------------------------
Free energy:   -270.048220
Extrapolated:  -269.787270

Fermi level: -1.65874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94114    0.23599
  0   296     -1.92164    0.23318
  0   297     -1.76335    0.18501
  0   298     -1.38125    0.01467

  1   295     -1.98294    0.24060
  1   296     -1.95769    0.23802
  1   297     -1.88222    0.22583
  1   298     -1.75265    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00084    0.03578
  1 Cu    0.00099    0.00075    0.04312
  2 Cu    0.00212    0.00098    0.04393
  3 Cu    0.00130    0.00100    0.04618
  4 Cu    0.01073   -0.01378   -0.02918
  5 Cu    0.01249   -0.00719   -0.02617
  6 Cu   -0.01187   -0.02050   -0.02609
  7 Cu   -0.00562   -0.01665   -0.01644
  8 Cu    0.01203   -0.00696   -0.01342
  9 Cu    0.00305    0.00177    0.00518
 10 Cu   -0.00420   -0.00173    0.00136
 11 Cu   -0.00427    0.00185   -0.00008
 12 Cu   -0.00619    0.00929   -0.01109
 13 Cu    0.00133    0.00427    0.00065
 14 Cu    0.00138   -0.00245    0.02094
 15 Cu   -0.00901    0.00134    0.01614
 16 Cu   -0.00096   -0.00052    0.04881
 17 Cu   -0.00030    0.00147    0.03654
 18 Cu    0.00136    0.00164    0.03702
 19 Cu   -0.00160    0.00072    0.04550
 20 Cu   -0.00880   -0.02695   -0.01956
 21 Cu   -0.00018   -0.01557   -0.00622
 22 Cu   -0.01183   -0.00127   -0.03833
 23 Cu   -0.00039   -0.00159    0.00654
 24 Cu   -0.00133   -0.00086    0.00543
 25 Cu   -0.00130    0.00846   -0.00320
 26 Cu    0.00064   -0.00278    0.00554
 27 Cu   -0.00062   -0.00031    0.01621
 28 Cu   -0.00007    0.00849    0.01850
 29 Cu   -0.00110    0.00508    0.01104
 30 Cu   -0.00124    0.00047    0.04848
 31 Cu   -0.00101    0.00067    0.03614
 32 Cu   -0.00723   -0.00597   -0.03883
 33 Cu   -0.00119   -0.00990   -0.05640
 34 Cu   -0.00742   -0.00313   -0.00569
 35 Cu   -0.00077    0.00618    0.00169
 36 Cu   -0.00602   -0.00026    0.01658
 37 Cu    0.01478   -0.01648   -0.09690
 38 Cu    0.00152    0.00124    0.04318
 39 Cu    0.00318    0.00059    0.04702
 40 Cu   -0.00504   -0.00840   -0.04994
 41 Cu    0.00955   -0.01312   -0.03518
 42 Cu    0.01126   -0.01095   -0.03077
 43 Cu    0.00093    0.00294    0.00201
 44 Cu    0.00053   -0.00090    0.00826
 45 Cu    0.00101    0.00434    0.01960
 46 Cu   -0.00176   -0.00085    0.01334
 47 Cu   -0.00015    0.00456    0.02210
 48 H     0.00254   -0.06634   -0.06337
 49 H     0.02105   -0.03143    0.55384
 50 H    -0.23575   -0.06240    0.05719
 51 H     0.01635   -0.01979    0.00200
 52 H     0.01146   -0.01300   -0.00307
 53 H     0.02956    0.02420   -0.00474
 54 H     0.01011    0.00843   -0.01210
 55 H     0.06245    0.00609   -0.03707
 56 H     0.05127    0.03676   -0.04768
 57 H    -0.00516    0.01327   -0.00344
 58 H    -0.00138    0.00639   -0.01260
 59 H     0.01492    0.00059   -0.02105
 60 H     0.01664    0.02374    0.00286
 61 H     0.00812    0.01726   -0.00810
 62 H    -0.01796    0.01283   -0.00948
 63 H     0.01540   -0.00374   -0.01580
 64 H     0.00818    0.00256   -0.00853
 65 H     0.00834   -0.00710   -0.00067
 66 O    -0.07055   -0.07680   -0.06455
 67 O     0.01989   -0.04332    0.00210
 68 O    -0.02718    0.03226   -0.00529
 69 O     0.09833   -0.02411   -0.07932
 70 O    -0.01281    0.00861   -0.00458
 71 O     0.01620    0.03772    0.01246
 72 O     0.01717    0.00857   -0.00277
 73 O     0.00749    0.00426   -0.00412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161823    1.465450   14.191023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447612    3.684277   14.189872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736416    1.466089   14.200664    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021497    3.684392   14.202864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301397    4.403093   16.333956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018758    2.185824   16.329866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729452    4.414930   16.288538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445521    2.183381   16.306074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734172    5.917926   14.198267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019744    8.136871   14.199776    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300976    5.905985   14.204460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583399    8.142540   14.190663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588461    6.638992   16.290328    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297948    8.857804   16.321577    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019436    6.637083   16.319194    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300018    1.457542   14.199690    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584340    3.689720   14.189065    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160261    4.413573   16.279548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582987    2.189264   16.290542    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163532    5.915838   14.189365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447577    8.137844   14.189182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728088    8.864255   16.290738    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442513    6.636755   16.308725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157812    8.864810   16.280270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343183    1.741432   19.490081    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300662    2.610178   18.257782    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444586    2.426379   19.905287    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043042    4.559472   19.661722    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203787    4.427472   18.581073    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778962    4.024628   19.604607    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409641    4.945340   18.510863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858616    1.481797   20.257266    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768856    3.083829   20.288538    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353235    6.194872   19.668195    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352470    7.082485   18.553383    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104439    6.819331   20.089134    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048169    9.029620   19.671489    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200848    8.958137   18.574271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786246    8.481240   19.694613    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404653    9.309173   18.509312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669867    5.882468   20.056655    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599042    7.600933   20.068690    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459091    2.576087   19.334238    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055806    4.485180   19.587243    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331102    0.415910   19.530200    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353510    2.304218   20.588698    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478396    7.029449   19.566132    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057602    8.935432   19.584119    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342312    4.855119   19.527441    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.751000   20.447004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:32  -6.37   +inf  -269.787353    2             
iter:   2  22:58:37  -6.54  -4.28  -269.787367    2             
iter:   3  22:59:43  -7.32  -4.36  -269.787283    2             
iter:   4  23:00:48  -6.94  -5.10  -269.787270    2             
iter:   5  23:01:53  -8.34  -5.49  -269.787273    2             

Converged after 5 iterations.

Dipole moment: (46.139869, -8.697066, 0.806204) |e|*Ang

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

Kinetic:       -620.132521
Potential:     +464.420841
External:        +0.000000
XC:            -124.748637
Entropy (-ST):   -0.521896
Local:          +10.933992
--------------------------
Free energy:   -270.048221
Extrapolated:  -269.787273

Fermi level: -1.65863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94101    0.23599
  0   296     -1.92153    0.23318
  0   297     -1.76324    0.18501
  0   298     -1.38115    0.01468

  1   295     -1.98282    0.24059
  1   296     -1.95758    0.23802
  1   297     -1.88215    0.22584
  1   298     -1.75255    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00100   -0.00082    0.03607
  1 Cu    0.00099    0.00080    0.04332
  2 Cu    0.00210    0.00100    0.04419
  3 Cu    0.00132    0.00107    0.04640
  4 Cu    0.01071   -0.01378   -0.02887
  5 Cu    0.01248   -0.00721   -0.02571
  6 Cu   -0.01185   -0.02050   -0.02575
  7 Cu   -0.00560   -0.01667   -0.01602
  8 Cu    0.01200   -0.00707   -0.01346
  9 Cu    0.00306    0.00172    0.00517
 10 Cu   -0.00420   -0.00181    0.00136
 11 Cu   -0.00431    0.00181   -0.00014
 12 Cu   -0.00639    0.00932   -0.01118
 13 Cu    0.00128    0.00416    0.00060
 14 Cu    0.00133   -0.00246    0.02112
 15 Cu   -0.00894    0.00137    0.01600
 16 Cu   -0.00097   -0.00055    0.04903
 17 Cu   -0.00030    0.00142    0.03682
 18 Cu    0.00136    0.00161    0.03725
 19 Cu   -0.00159    0.00067    0.04579
 20 Cu   -0.00881   -0.02695   -0.01914
 21 Cu   -0.00018   -0.01556   -0.00589
 22 Cu   -0.01182   -0.00127   -0.03799
 23 Cu   -0.00041   -0.00151    0.00648
 24 Cu   -0.00129   -0.00080    0.00543
 25 Cu   -0.00131    0.00859   -0.00328
 26 Cu    0.00063   -0.00271    0.00560
 27 Cu   -0.00065   -0.00005    0.01601
 28 Cu    0.00002    0.00853    0.01837
 29 Cu   -0.00110    0.00512    0.01091
 30 Cu   -0.00124    0.00050    0.04869
 31 Cu   -0.00103    0.00072    0.03637
 32 Cu   -0.00722   -0.00597   -0.03839
 33 Cu   -0.00119   -0.00989   -0.05606
 34 Cu   -0.00740   -0.00327   -0.00568
 35 Cu   -0.00073    0.00612    0.00151
 36 Cu   -0.00579   -0.00025    0.01647
 37 Cu    0.01476   -0.01680   -0.09711
 38 Cu    0.00153    0.00121    0.04344
 39 Cu    0.00318    0.00053    0.04726
 40 Cu   -0.00503   -0.00842   -0.04951
 41 Cu    0.00955   -0.01313   -0.03474
 42 Cu    0.01124   -0.01095   -0.03043
 43 Cu    0.00096    0.00303    0.00190
 44 Cu    0.00050   -0.00086    0.00818
 45 Cu    0.00111    0.00441    0.01916
 46 Cu   -0.00174   -0.00093    0.01316
 47 Cu   -0.00036    0.00457    0.02176
 48 H     0.00294   -0.06706   -0.06318
 49 H     0.02104   -0.03146    0.55365
 50 H    -0.23561   -0.06374    0.05712
 51 H     0.01699   -0.01995    0.00175
 52 H     0.01182   -0.01323   -0.00576
 53 H     0.03003    0.02480   -0.00487
 54 H     0.01024    0.00857   -0.01331
 55 H     0.05778   -0.00255   -0.04048
 56 H     0.05581    0.02985   -0.04520
 57 H    -0.00568    0.01415   -0.00364
 58 H    -0.00157    0.00648   -0.01363
 59 H     0.01497    0.00097   -0.02117
 60 H     0.01710    0.02369    0.00289
 61 H     0.00806    0.01722   -0.00701
 62 H    -0.01721    0.01404   -0.00973
 63 H     0.01548   -0.00368   -0.01645
 64 H     0.00871    0.00381   -0.00806
 65 H     0.00788   -0.00600   -0.00116
 66 O    -0.07099   -0.07596   -0.06436
 67 O     0.01956   -0.04344    0.00522
 68 O    -0.02821    0.03085   -0.00462
 69 O     0.09896   -0.00859   -0.07840
 70 O    -0.01208    0.00796   -0.00340
 71 O     0.01530    0.03746    0.01090
 72 O     0.01685    0.00796   -0.00154
 73 O     0.00734    0.00213   -0.00416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161824    1.465449   14.191024    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447613    3.684276   14.189875    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736417    1.466087   14.200666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021498    3.684391   14.202866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301399    4.403090   16.333962    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018760    2.185823   16.329873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729453    4.414928   16.288551    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445523    2.183380   16.306080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734173    5.917925   14.198271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019744    8.136870   14.199779    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300976    5.905984   14.204461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583400    8.142541   14.190664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588462    6.638991   16.290331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297950    8.857802   16.321581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019438    6.637080   16.319198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300019    1.457542   14.199689    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584341    3.689719   14.189064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160263    4.413572   16.279555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582987    2.189265   16.290549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163533    5.915837   14.189366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447578    8.137843   14.189185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728090    8.864255   16.290744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442513    6.636752   16.308731    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157813    8.864808   16.280275    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343183    1.741445   19.490061    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300649    2.610182   18.257782    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444610    2.426400   19.905316    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043053    4.559468   19.661725    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203808    4.427444   18.581119    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778972    4.024626   19.604605    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409650    4.945345   18.510880    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858669    1.481885   20.257342    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768836    3.083885   20.288554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353240    6.194867   19.668196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352478    7.082488   18.553390    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104438    6.819322   20.089133    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048171    9.029634   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200874    8.958188   18.574271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786238    8.481233   19.694610    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404664    9.309172   18.509315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669867    5.882454   20.056648    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599046    7.600928   20.068698    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459105    2.576081   19.334238    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055832    4.485145   19.587206    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331132    0.415931   19.530186    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353515    2.303967   20.588735    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478379    7.029464   19.566110    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057619    8.935440   19.584149    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342329    4.855135   19.527422    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101966    6.751039   20.447002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:42  -6.26   +inf  -269.787396    2             
iter:   2  23:04:48  -6.21  -4.13  -269.787428    2             
iter:   3  23:05:53  -7.05  -4.20  -269.787271    2             
iter:   4  23:06:58  -7.17  -5.17  -269.787265    2             
iter:   5  23:08:03  -7.91  -5.52  -269.787265    2             

Converged after 5 iterations.

Dipole moment: (46.139825, -8.698059, 0.806257) |e|*Ang

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

Kinetic:       -620.132444
Potential:     +464.420869
External:        +0.000000
XC:            -124.748822
Entropy (-ST):   -0.521897
Local:          +10.934081
--------------------------
Free energy:   -270.048213
Extrapolated:  -269.787265

Fermi level: -1.65861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94099    0.23599
  0   296     -1.92151    0.23318
  0   297     -1.76322    0.18501
  0   298     -1.38112    0.01467

  1   295     -1.98279    0.24060
  1   296     -1.95756    0.23802
  1   297     -1.88212    0.22584
  1   298     -1.75252    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00100   -0.00082    0.03597
  1 Cu    0.00099    0.00078    0.04324
  2 Cu    0.00211    0.00099    0.04411
  3 Cu    0.00132    0.00105    0.04629
  4 Cu    0.01071   -0.01378   -0.02890
  5 Cu    0.01248   -0.00720   -0.02582
  6 Cu   -0.01186   -0.02051   -0.02584
  7 Cu   -0.00559   -0.01667   -0.01612
  8 Cu    0.01201   -0.00704   -0.01337
  9 Cu    0.00308    0.00175    0.00523
 10 Cu   -0.00419   -0.00178    0.00143
 11 Cu   -0.00433    0.00182   -0.00004
 12 Cu   -0.00631    0.00933   -0.01113
 13 Cu    0.00131    0.00422    0.00060
 14 Cu    0.00135   -0.00245    0.02096
 15 Cu   -0.00895    0.00138    0.01601
 16 Cu   -0.00097   -0.00054    0.04895
 17 Cu   -0.00029    0.00144    0.03676
 18 Cu    0.00136    0.00162    0.03716
 19 Cu   -0.00160    0.00068    0.04571
 20 Cu   -0.00880   -0.02693   -0.01926
 21 Cu   -0.00019   -0.01556   -0.00598
 22 Cu   -0.01182   -0.00126   -0.03809
 23 Cu   -0.00041   -0.00155    0.00655
 24 Cu   -0.00130   -0.00081    0.00549
 25 Cu   -0.00131    0.00855   -0.00318
 26 Cu    0.00062   -0.00274    0.00564
 27 Cu   -0.00064   -0.00016    0.01607
 28 Cu   -0.00002    0.00852    0.01838
 29 Cu   -0.00110    0.00508    0.01098
 30 Cu   -0.00124    0.00050    0.04865
 31 Cu   -0.00102    0.00070    0.03630
 32 Cu   -0.00723   -0.00599   -0.03852
 33 Cu   -0.00118   -0.00990   -0.05615
 34 Cu   -0.00742   -0.00324   -0.00560
 35 Cu   -0.00073    0.00614    0.00167
 36 Cu   -0.00589   -0.00025    0.01646
 37 Cu    0.01476   -0.01668   -0.09708
 38 Cu    0.00153    0.00122    0.04336
 39 Cu    0.00317    0.00054    0.04720
 40 Cu   -0.00504   -0.00841   -0.04965
 41 Cu    0.00955   -0.01313   -0.03485
 42 Cu    0.01125   -0.01094   -0.03051
 43 Cu    0.00096    0.00300    0.00201
 44 Cu    0.00051   -0.00087    0.00827
 45 Cu    0.00107    0.00437    0.01927
 46 Cu   -0.00175   -0.00090    0.01321
 47 Cu   -0.00029    0.00454    0.02180
 48 H     0.00337   -0.06775   -0.06297
 49 H     0.02103   -0.03143    0.55354
 50 H    -0.23525   -0.06492    0.05693
 51 H     0.01739   -0.02011    0.00161
 52 H     0.01228   -0.01350   -0.00868
 53 H     0.03042    0.02531   -0.00497
 54 H     0.01033    0.00871   -0.01461
 55 H     0.05294   -0.01132   -0.04395
 56 H     0.06023    0.02325   -0.04273
 57 H    -0.00620    0.01500   -0.00382
 58 H    -0.00174    0.00655   -0.01468
 59 H     0.01494    0.00130   -0.02124
 60 H     0.01774    0.02357    0.00286
 61 H     0.00789    0.01717   -0.00568
 62 H    -0.01631    0.01539   -0.00999
 63 H     0.01561   -0.00364   -0.01693
 64 H     0.00931    0.00517   -0.00750
 65 H     0.00736   -0.00486   -0.00169
 66 O    -0.07201   -0.07470   -0.06404
 67 O     0.01904   -0.04379    0.00880
 68 O    -0.02928    0.02934   -0.00380
 69 O     0.09920    0.00909   -0.07728
 70 O    -0.01109    0.00693   -0.00214
 71 O     0.01447    0.03711    0.00919
 72 O     0.01646    0.00716   -0.00015
 73 O     0.00723   -0.00089   -0.00418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161824    1.465449   14.191025    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447614    3.684275   14.189879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736419    1.466085   14.200669    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021499    3.684390   14.202869    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301401    4.403086   16.333971    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018761    2.185822   16.329882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729455    4.414925   16.288568    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445525    2.183380   16.306087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734174    5.917923   14.198276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019745    8.136869   14.199782    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300977    5.905983   14.204461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583402    8.142541   14.190666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588463    6.638988   16.290336    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297952    8.857800   16.321586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019440    6.637077   16.319203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300020    1.457541   14.199688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584342    3.689718   14.189062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160266    4.413571   16.279565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582988    2.189267   16.290558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163533    5.915836   14.189367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447580    8.137842   14.189190    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728093    8.864254   16.290752    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442513    6.636748   16.308739    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157814    8.864806   16.280282    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343186    1.741459   19.490035    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300633    2.610187   18.257780    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444642    2.426424   19.905353    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043068    4.559462   19.661728    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203836    4.427407   18.581167    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778987    4.024626   19.604602    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409664    4.945352   18.510897    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858717    1.481964   20.257427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768828    3.083931   20.288584    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353245    6.194866   19.668196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352487    7.082493   18.553395    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104437    6.819311   20.089131    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048177    9.029651   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200907    8.958256   18.574276    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786230    8.481230   19.694606    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404679    9.309170   18.509316    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669870    5.882442   20.056642    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599049    7.600926   20.068707    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459120    2.576077   19.334240    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055864    4.485098   19.587171    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331167    0.415951   19.530170    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353523    2.303711   20.588788    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478361    7.029480   19.566086    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057637    8.935447   19.584180    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342349    4.855153   19.527402    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101965    6.751078   20.447000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:47  -6.34   +inf  -269.787373    2             
iter:   2  23:10:53  -6.23  -4.14  -269.787406    2             
iter:   3  23:11:58  -7.07  -4.21  -269.787254    2             
iter:   4  23:13:03  -7.16  -5.22  -269.787247    2             
iter:   5  23:14:09  -8.22  -5.55  -269.787248    2             

Converged after 5 iterations.

Dipole moment: (46.139770, -8.699378, 0.806303) |e|*Ang

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

Kinetic:       -620.131806
Potential:     +464.420424
External:        +0.000000
XC:            -124.749060
Entropy (-ST):   -0.521897
Local:          +10.934142
--------------------------
Free energy:   -270.048196
Extrapolated:  -269.787248

Fermi level: -1.65856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94094    0.23599
  0   296     -1.92146    0.23318
  0   297     -1.76317    0.18501
  0   298     -1.38107    0.01467

  1   295     -1.98274    0.24059
  1   296     -1.95751    0.23802
  1   297     -1.88208    0.22584
  1   298     -1.75247    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00082    0.03603
  1 Cu    0.00097    0.00079    0.04327
  2 Cu    0.00213    0.00100    0.04417
  3 Cu    0.00132    0.00105    0.04632
  4 Cu    0.01070   -0.01380   -0.02890
  5 Cu    0.01248   -0.00722   -0.02579
  6 Cu   -0.01184   -0.02050   -0.02582
  7 Cu   -0.00561   -0.01669   -0.01609
  8 Cu    0.01200   -0.00705   -0.01338
  9 Cu    0.00307    0.00174    0.00522
 10 Cu   -0.00421   -0.00178    0.00141
 11 Cu   -0.00432    0.00183   -0.00006
 12 Cu   -0.00634    0.00933   -0.01110
 13 Cu    0.00131    0.00421    0.00064
 14 Cu    0.00133   -0.00245    0.02093
 15 Cu   -0.00895    0.00139    0.01604
 16 Cu   -0.00097   -0.00054    0.04898
 17 Cu   -0.00029    0.00143    0.03681
 18 Cu    0.00135    0.00162    0.03719
 19 Cu   -0.00162    0.00068    0.04576
 20 Cu   -0.00881   -0.02694   -0.01921
 21 Cu   -0.00017   -0.01555   -0.00594
 22 Cu   -0.01183   -0.00126   -0.03807
 23 Cu   -0.00040   -0.00153    0.00652
 24 Cu   -0.00130   -0.00081    0.00547
 25 Cu   -0.00130    0.00857   -0.00321
 26 Cu    0.00062   -0.00274    0.00563
 27 Cu   -0.00066   -0.00013    0.01601
 28 Cu   -0.00000    0.00855    0.01840
 29 Cu   -0.00110    0.00508    0.01099
 30 Cu   -0.00125    0.00050    0.04867
 31 Cu   -0.00101    0.00071    0.03634
 32 Cu   -0.00721   -0.00599   -0.03848
 33 Cu   -0.00118   -0.00990   -0.05613
 34 Cu   -0.00741   -0.00325   -0.00559
 35 Cu   -0.00073    0.00614    0.00166
 36 Cu   -0.00589   -0.00027    0.01644
 37 Cu    0.01475   -0.01674   -0.09705
 38 Cu    0.00154    0.00121    0.04340
 39 Cu    0.00318    0.00055    0.04721
 40 Cu   -0.00503   -0.00841   -0.04959
 41 Cu    0.00955   -0.01313   -0.03480
 42 Cu    0.01125   -0.01093   -0.03047
 43 Cu    0.00095    0.00301    0.00198
 44 Cu    0.00050   -0.00086    0.00823
 45 Cu    0.00108    0.00438    0.01925
 46 Cu   -0.00173   -0.00090    0.01321
 47 Cu   -0.00034    0.00456    0.02176
 48 H     0.00378   -0.06842   -0.06274
 49 H     0.02101   -0.03140    0.55342
 50 H    -0.23496   -0.06612    0.05678
 51 H     0.01798   -0.02030    0.00147
 52 H     0.01271   -0.01379   -0.01147
 53 H     0.03084    0.02586   -0.00506
 54 H     0.01043    0.00886   -0.01589
 55 H     0.04824   -0.01978   -0.04735
 56 H     0.06456    0.01681   -0.04025
 57 H    -0.00673    0.01586   -0.00399
 58 H    -0.00192    0.00663   -0.01572
 59 H     0.01495    0.00165   -0.02133
 60 H     0.01822    0.02347    0.00284
 61 H     0.00777    0.01711   -0.00450
 62 H    -0.01546    0.01668   -0.01023
 63 H     0.01573   -0.00361   -0.01748
 64 H     0.00988    0.00645   -0.00696
 65 H     0.00685   -0.00377   -0.00223
 66 O    -0.07288   -0.07358   -0.06382
 67 O     0.01832   -0.04387    0.01254
 68 O    -0.03055    0.02773   -0.00295
 69 O     0.09970    0.02779   -0.07619
 70 O    -0.01011    0.00590   -0.00071
 71 O     0.01373    0.03688    0.00747
 72 O     0.01608    0.00633    0.00138
 73 O     0.00711   -0.00387   -0.00421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161825    1.465448   14.191027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447615    3.684273   14.189885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736422    1.466082   14.200674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021500    3.684389   14.202874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301403    4.403082   16.333982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018763    2.185820   16.329894    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729457    4.414922   16.288588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445528    2.183379   16.306097    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734175    5.917921   14.198283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019745    8.136867   14.199786    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300978    5.905981   14.204462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583404    8.142542   14.190669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588465    6.638985   16.290342    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297955    8.857797   16.321593    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019443    6.637073   16.319209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300022    1.457541   14.199688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584343    3.689717   14.189060    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160270    4.413569   16.279578    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582989    2.189270   16.290569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163533    5.915835   14.189369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447582    8.137841   14.189196    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728097    8.864253   16.290762    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442513    6.636744   16.308750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157816    8.864804   16.280291    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343191    1.741474   19.490003    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300612    2.610193   18.257777    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444684    2.426447   19.905399    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043090    4.559454   19.661730    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203875    4.427359   18.581212    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779009    4.024628   19.604597    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409681    4.945362   18.510912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858752    1.482017   20.257515    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768841    3.083955   20.288636    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353249    6.194868   19.668196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352497    7.082499   18.553396    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104436    6.819299   20.089129    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048188    9.029673   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200948    8.958340   18.574290    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786226    8.481233   19.694600    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404697    9.309168   18.509315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669877    5.882432   20.056637    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599050    7.600930   20.068715    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459134    2.576080   19.334244    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055902    4.485038   19.587147    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331205    0.415969   19.530155    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353534    2.303481   20.588859    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478343    7.029496   19.566063    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057655    8.935455   19.584210    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342373    4.855172   19.527385    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101963    6.751112   20.446998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:56  -6.30   +inf  -269.787361    2             
iter:   2  23:17:02  -6.20  -4.12  -269.787392    2             
iter:   3  23:18:07  -7.04  -4.20  -269.787231    2             
iter:   4  23:19:12  -7.21  -5.21  -269.787224    2             
iter:   5  23:20:18  -8.25  -5.58  -269.787224    2             

Converged after 5 iterations.

Dipole moment: (46.139699, -8.701109, 0.806396) |e|*Ang

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

Kinetic:       -620.132539
Potential:     +464.421022
External:        +0.000000
XC:            -124.748959
Entropy (-ST):   -0.521897
Local:          +10.934199
--------------------------
Free energy:   -270.048172
Extrapolated:  -269.787224

Fermi level: -1.65853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94091    0.23599
  0   296     -1.92143    0.23318
  0   297     -1.76315    0.18501
  0   298     -1.38104    0.01467

  1   295     -1.98271    0.24059
  1   296     -1.95749    0.23802
  1   297     -1.88204    0.22584
  1   298     -1.75244    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00103   -0.00080    0.03586
  1 Cu    0.00101    0.00077    0.04304
  2 Cu    0.00207    0.00099    0.04401
  3 Cu    0.00134    0.00107    0.04609
  4 Cu    0.01069   -0.01376   -0.02884
  5 Cu    0.01247   -0.00721   -0.02576
  6 Cu   -0.01186   -0.02052   -0.02585
  7 Cu   -0.00554   -0.01669   -0.01611
  8 Cu    0.01202   -0.00703   -0.01338
  9 Cu    0.00312    0.00175    0.00518
 10 Cu   -0.00420   -0.00173    0.00141
 11 Cu   -0.00441    0.00181   -0.00008
 12 Cu   -0.00631    0.00936   -0.01118
 13 Cu    0.00135    0.00420    0.00043
 14 Cu    0.00132   -0.00242    0.02066
 15 Cu   -0.00897    0.00138    0.01582
 16 Cu   -0.00098   -0.00056    0.04881
 17 Cu   -0.00027    0.00144    0.03672
 18 Cu    0.00136    0.00161    0.03705
 19 Cu   -0.00160    0.00068    0.04566
 20 Cu   -0.00879   -0.02691   -0.01930
 21 Cu   -0.00022   -0.01554   -0.00598
 22 Cu   -0.01179   -0.00123   -0.03815
 23 Cu   -0.00046   -0.00158    0.00645
 24 Cu   -0.00130   -0.00076    0.00543
 25 Cu   -0.00131    0.00856   -0.00322
 26 Cu    0.00062   -0.00271    0.00560
 27 Cu   -0.00065   -0.00012    0.01596
 28 Cu    0.00001    0.00855    0.01828
 29 Cu   -0.00108    0.00508    0.01093
 30 Cu   -0.00123    0.00053    0.04852
 31 Cu   -0.00106    0.00067    0.03616
 32 Cu   -0.00726   -0.00602   -0.03855
 33 Cu   -0.00116   -0.00987   -0.05612
 34 Cu   -0.00745   -0.00325   -0.00558
 35 Cu   -0.00069    0.00613    0.00168
 36 Cu   -0.00593   -0.00024    0.01626
 37 Cu    0.01473   -0.01675   -0.09720
 38 Cu    0.00154    0.00123    0.04327
 39 Cu    0.00315    0.00053    0.04708
 40 Cu   -0.00504   -0.00845   -0.04965
 41 Cu    0.00955   -0.01318   -0.03482
 42 Cu    0.01126   -0.01092   -0.03046
 43 Cu    0.00102    0.00297    0.00194
 44 Cu    0.00050   -0.00085    0.00820
 45 Cu    0.00108    0.00435    0.01906
 46 Cu   -0.00175   -0.00090    0.01309
 47 Cu   -0.00037    0.00453    0.02159
 48 H     0.00412   -0.06896   -0.06252
 49 H     0.02097   -0.03135    0.55334
 50 H    -0.23461   -0.06720    0.05660
 51 H     0.01856   -0.02052    0.00134
 52 H     0.01309   -0.01409   -0.01385
 53 H     0.03121    0.02632   -0.00512
 54 H     0.01054    0.00900   -0.01703
 55 H     0.04434   -0.02687   -0.05015
 56 H     0.06803    0.01156   -0.03814
 57 H    -0.00717    0.01661   -0.00415
 58 H    -0.00208    0.00669   -0.01664
 59 H     0.01493    0.00197   -0.02142
 60 H     0.01856    0.02339    0.00284
 61 H     0.00770    0.01709   -0.00355
 62 H    -0.01471    0.01780   -0.01042
 63 H     0.01586   -0.00358   -0.01795
 64 H     0.01036    0.00755   -0.00649
 65 H     0.00644   -0.00288   -0.00269
 66 O    -0.07375   -0.07266   -0.06330
 67 O     0.01749   -0.04398    0.01572
 68 O    -0.03167    0.02634   -0.00208
 69 O     0.09993    0.04387   -0.07502
 70 O    -0.00918    0.00496    0.00060
 71 O     0.01335    0.03700    0.00624
 72 O     0.01579    0.00554    0.00276
 73 O     0.00703   -0.00657   -0.00424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161827    1.465447   14.191030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447616    3.684271   14.189891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736425    1.466078   14.200679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021501    3.684387   14.202879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301407    4.403076   16.333995    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018766    2.185818   16.329908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729460    4.414918   16.288612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445532    2.183377   16.306108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734177    5.917918   14.198291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019746    8.136865   14.199792    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300979    5.905979   14.204463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583406    8.142542   14.190672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588467    6.638981   16.290349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297958    8.857794   16.321600    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019447    6.637068   16.319216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300024    1.457541   14.199687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584345    3.689716   14.189058    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160274    4.413567   16.279593    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582990    2.189274   16.290584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163534    5.915834   14.189371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447585    8.137839   14.189203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728101    8.864251   16.290774    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442514    6.636738   16.308762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157818    8.864800   16.280301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343201    1.741488   19.489966    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300587    2.610202   18.257771    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444738    2.426469   19.905453    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043119    4.559443   19.661733    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203924    4.427299   18.581250    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779036    4.024633   19.604591    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409702    4.945374   18.510923    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858767    1.482033   20.257602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768881    3.083945   20.288712    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353250    6.194875   19.668194    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352508    7.082507   18.553392    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104435    6.819287   20.089127    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048205    9.029698   19.671487    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200996    8.958441   18.574313    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786225    8.481244   19.694590    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404721    9.309166   18.509310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669889    5.882429   20.056634    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599049    7.600940   20.068721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459146    2.576089   19.334250    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055945    4.484964   19.587138    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331245    0.415982   19.530141    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353551    2.303306   20.588951    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478326    7.029508   19.566043    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057672    8.935463   19.584238    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342400    4.855190   19.527372    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101960    6.751137   20.446994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:06  -6.66   +inf  -269.787253    2             
iter:   2  23:23:12  -6.49  -4.27  -269.787290    2             
iter:   3  23:24:17  -7.34  -4.34  -269.787200    2             
iter:   4  23:25:22  -7.72  -5.39  -269.787199    2             

Converged after 4 iterations.

Dipole moment: (46.139615, -8.703367, 0.806607) |e|*Ang

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

Kinetic:       -620.133413
Potential:     +464.421522
External:        +0.000000
XC:            -124.748612
Entropy (-ST):   -0.521897
Local:          +10.934253
--------------------------
Free energy:   -270.048148
Extrapolated:  -269.787199

Fermi level: -1.65851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94088    0.23599
  0   296     -1.92141    0.23318
  0   297     -1.76314    0.18501
  0   298     -1.38103    0.01467

  1   295     -1.98269    0.24059
  1   296     -1.95747    0.23802
  1   297     -1.88196    0.22583
  1   298     -1.75242    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00076    0.03542
  1 Cu    0.00109    0.00074    0.04248
  2 Cu    0.00192    0.00098    0.04358
  3 Cu    0.00138    0.00111    0.04557
  4 Cu    0.01070   -0.01369   -0.02883
  5 Cu    0.01245   -0.00720   -0.02583
  6 Cu   -0.01190   -0.02058   -0.02601
  7 Cu   -0.00541   -0.01669   -0.01623
  8 Cu    0.01202   -0.00699   -0.01355
  9 Cu    0.00317    0.00179    0.00491
 10 Cu   -0.00417   -0.00163    0.00123
 11 Cu   -0.00456    0.00176   -0.00033
 12 Cu   -0.00629    0.00939   -0.01151
 13 Cu    0.00143    0.00416   -0.00014
 14 Cu    0.00129   -0.00236    0.02001
 15 Cu   -0.00903    0.00134    0.01523
 16 Cu   -0.00100   -0.00060    0.04836
 17 Cu   -0.00025    0.00148    0.03640
 18 Cu    0.00136    0.00160    0.03665
 19 Cu   -0.00156    0.00068    0.04534
 20 Cu   -0.00874   -0.02685   -0.01956
 21 Cu   -0.00032   -0.01554   -0.00613
 22 Cu   -0.01171   -0.00116   -0.03837
 23 Cu   -0.00058   -0.00165    0.00613
 24 Cu   -0.00131   -0.00066    0.00519
 25 Cu   -0.00133    0.00856   -0.00346
 26 Cu    0.00062   -0.00263    0.00537
 27 Cu   -0.00064   -0.00004    0.01565
 28 Cu    0.00005    0.00854    0.01791
 29 Cu   -0.00105    0.00512    0.01061
 30 Cu   -0.00118    0.00059    0.04807
 31 Cu   -0.00118    0.00059    0.03567
 32 Cu   -0.00736   -0.00608   -0.03876
 33 Cu   -0.00112   -0.00981   -0.05618
 34 Cu   -0.00749   -0.00329   -0.00575
 35 Cu   -0.00060    0.00610    0.00147
 36 Cu   -0.00598   -0.00019    0.01576
 37 Cu    0.01471   -0.01683   -0.09768
 38 Cu    0.00156    0.00126    0.04292
 39 Cu    0.00309    0.00047    0.04671
 40 Cu   -0.00508   -0.00853   -0.04984
 41 Cu    0.00955   -0.01329   -0.03495
 42 Cu    0.01127   -0.01089   -0.03051
 43 Cu    0.00116    0.00291    0.00166
 44 Cu    0.00049   -0.00086    0.00795
 45 Cu    0.00109    0.00429    0.01855
 46 Cu   -0.00179   -0.00090    0.01267
 47 Cu   -0.00045    0.00449    0.02114
 48 H     0.00435   -0.06929   -0.06230
 49 H     0.02090   -0.03126    0.55325
 50 H    -0.23428   -0.06794    0.05647
 51 H     0.01914   -0.02076    0.00129
 52 H     0.01340   -0.01442   -0.01541
 53 H     0.03150    0.02665   -0.00513
 54 H     0.01065    0.00912   -0.01787
 55 H     0.04183   -0.03136   -0.05188
 56 H     0.07016    0.00837   -0.03659
 57 H    -0.00748    0.01715   -0.00424
 58 H    -0.00218    0.00673   -0.01731
 59 H     0.01493    0.00220   -0.02149
 60 H     0.01862    0.02334    0.00285
 61 H     0.00771    0.01715   -0.00303
 62 H    -0.01418    0.01853   -0.01053
 63 H     0.01599   -0.00359   -0.01832
 64 H     0.01069    0.00827   -0.00614
 65 H     0.00618   -0.00234   -0.00303
 66 O    -0.07450   -0.07204   -0.06224
 67 O     0.01661   -0.04408    0.01853
 68 O    -0.03263    0.02514   -0.00107
 69 O     0.09987    0.05717   -0.07367
 70 O    -0.00833    0.00415    0.00202
 71 O     0.01331    0.03759    0.00560
 72 O     0.01563    0.00478    0.00418
 73 O     0.00696   -0.00888   -0.00423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161828    1.465445   14.191033    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447618    3.684268   14.189899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736428    1.466074   14.200685    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021502    3.684385   14.202885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301411    4.403069   16.334010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018769    2.185815   16.329924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729463    4.414913   16.288638    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445536    2.183376   16.306120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734179    5.917915   14.198300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019746    8.136863   14.199797    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300980    5.905977   14.204465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583408    8.142543   14.190676    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588470    6.638976   16.290357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297962    8.857790   16.321609    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019452    6.637061   16.319224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300026    1.457540   14.199686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584347    3.689714   14.189056    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160279    4.413564   16.279609    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582992    2.189279   16.290600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163535    5.915832   14.189373    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447588    8.137837   14.189211    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728105    8.864249   16.290786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442514    6.636731   16.308776    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157820    8.864797   16.280312    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343214    1.741500   19.489923    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300558    2.610213   18.257764    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444804    2.426487   19.905517    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043158    4.559429   19.661734    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203985    4.427226   18.581278    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779072    4.024643   19.604583    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409728    4.945391   18.510928    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858756    1.481998   20.257684    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768956    3.083894   20.288818    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353248    6.194890   19.668191    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352521    7.082517   18.553379    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104433    6.819274   20.089123    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048228    9.029727   19.671486    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201053    8.958561   18.574348    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786230    8.481265   19.694578    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404750    9.309163   18.509301    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669906    5.882432   20.056635    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599044    7.600959   20.068726    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459155    2.576108   19.334262    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055991    4.484873   19.587152    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331284    0.415987   19.530131    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353572    2.303217   20.589068    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478313    7.029517   19.566029    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057689    8.935472   19.584261    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342430    4.855207   19.527368    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101955    6.751146   20.446990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:02  -7.11   +inf  -269.787218    2             
iter:   2  23:29:07  -6.90  -4.47  -269.787179    2             
iter:   3  23:30:12  -7.80  -4.54  -269.787175    2             

Converged after 3 iterations.

Dipole moment: (46.139584, -8.706390, 0.806482) |e|*Ang

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

Kinetic:       -620.138870
Potential:     +464.425911
External:        +0.000000
XC:            -124.747464
Entropy (-ST):   -0.521905
Local:          +10.934201
--------------------------
Free energy:   -270.048128
Extrapolated:  -269.787175

Fermi level: -1.65862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94103    0.23599
  0   296     -1.92153    0.23318
  0   297     -1.76325    0.18501
  0   298     -1.38111    0.01467

  1   295     -1.98281    0.24060
  1   296     -1.95758    0.23803
  1   297     -1.88208    0.22583
  1   298     -1.75252    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00079    0.03540
  1 Cu    0.00109    0.00079    0.04261
  2 Cu    0.00195    0.00099    0.04352
  3 Cu    0.00133    0.00112    0.04571
  4 Cu    0.01075   -0.01372   -0.02902
  5 Cu    0.01246   -0.00717   -0.02592
  6 Cu   -0.01188   -0.02052   -0.02606
  7 Cu   -0.00548   -0.01663   -0.01632
  8 Cu    0.01200   -0.00700   -0.01321
  9 Cu    0.00312    0.00178    0.00532
 10 Cu   -0.00422   -0.00165    0.00153
 11 Cu   -0.00444    0.00181    0.00001
 12 Cu   -0.00633    0.00940   -0.01108
 13 Cu    0.00133    0.00420    0.00046
 14 Cu    0.00122   -0.00235    0.02052
 15 Cu   -0.00899    0.00138    0.01585
 16 Cu   -0.00097   -0.00059    0.04834
 17 Cu   -0.00033    0.00142    0.03618
 18 Cu    0.00140    0.00160    0.03661
 19 Cu   -0.00152    0.00065    0.04515
 20 Cu   -0.00877   -0.02689   -0.01951
 21 Cu   -0.00021   -0.01561   -0.00622
 22 Cu   -0.01179   -0.00127   -0.03840
 23 Cu   -0.00052   -0.00158    0.00659
 24 Cu   -0.00127   -0.00075    0.00555
 25 Cu   -0.00127    0.00858   -0.00313
 26 Cu    0.00060   -0.00275    0.00572
 27 Cu   -0.00058   -0.00008    0.01593
 28 Cu    0.00003    0.00857    0.01829
 29 Cu   -0.00116    0.00512    0.01100
 30 Cu   -0.00122    0.00054    0.04800
 31 Cu   -0.00115    0.00069    0.03570
 32 Cu   -0.00732   -0.00596   -0.03880
 33 Cu   -0.00119   -0.00983   -0.05632
 34 Cu   -0.00744   -0.00325   -0.00542
 35 Cu   -0.00065    0.00615    0.00182
 36 Cu   -0.00591   -0.00023    0.01622
 37 Cu    0.01476   -0.01686   -0.09723
 38 Cu    0.00149    0.00122    0.04282
 39 Cu    0.00314    0.00049    0.04663
 40 Cu   -0.00509   -0.00847   -0.04980
 41 Cu    0.00959   -0.01321   -0.03498
 42 Cu    0.01126   -0.01100   -0.03064
 43 Cu    0.00104    0.00296    0.00212
 44 Cu    0.00046   -0.00089    0.00834
 45 Cu    0.00101    0.00430    0.01911
 46 Cu   -0.00174   -0.00085    0.01313
 47 Cu   -0.00038    0.00450    0.02156
 48 H     0.00442   -0.06933   -0.06211
 49 H     0.02081   -0.03111    0.55340
 50 H    -0.23398   -0.06812    0.05636
 51 H     0.01958   -0.02103    0.00137
 52 H     0.01354   -0.01474   -0.01586
 53 H     0.03163    0.02675   -0.00506
 54 H     0.01075    0.00918   -0.01820
 55 H     0.04119   -0.03219   -0.05226
 56 H     0.07047    0.00815   -0.03589
 57 H    -0.00756    0.01736   -0.00422
 58 H    -0.00220    0.00671   -0.01748
 59 H     0.01490    0.00227   -0.02152
 60 H     0.01843    0.02331    0.00285
 61 H     0.00776    0.01725   -0.00294
 62 H    -0.01392    0.01879   -0.01050
 63 H     0.01610   -0.00363   -0.01837
 64 H     0.01080    0.00845   -0.00593
 65 H     0.00610   -0.00230   -0.00323
 66 O    -0.07530   -0.07169   -0.06215
 67 O     0.01535   -0.04386    0.02014
 68 O    -0.03349    0.02413   -0.00061
 69 O     0.09964    0.06842   -0.07254
 70 O    -0.00755    0.00332    0.00282
 71 O     0.01380    0.03867    0.00486
 72 O     0.01548    0.00402    0.00495
 73 O     0.00694   -0.01095   -0.00436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161830    1.465444   14.191037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447620    3.684265   14.189908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736432    1.466069   14.200693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021504    3.684382   14.202892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301417    4.403060   16.334029    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018773    2.185813   16.329942    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729466    4.414908   16.288668    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445540    2.183374   16.306134    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734181    5.917911   14.198311    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019747    8.136860   14.199805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300982    5.905974   14.204467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583411    8.142544   14.190681    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588473    6.638970   16.290365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297967    8.857785   16.321618    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019457    6.637054   16.319233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300028    1.457540   14.199686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584349    3.689712   14.189054    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160285    4.413560   16.279628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582994    2.189284   16.290619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163536    5.915829   14.189377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447592    8.137835   14.189221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728111    8.864247   16.290802    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442515    6.636723   16.308793    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157822    8.864792   16.280324    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343233    1.741511   19.489874    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300523    2.610227   18.257754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444885    2.426501   19.905590    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043209    4.559411   19.661736    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204060    4.427136   18.581292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779118    4.024658   19.604572    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409761    4.945411   18.510924    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858711    1.481903   20.257760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769070    3.083793   20.288960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353242    6.194913   19.668187    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352535    7.082529   18.553357    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104430    6.819261   20.089117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048258    9.029761   19.671485    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201121    8.958704   18.574396    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786241    8.481299   19.694562    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404786    9.309160   18.509288    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669931    5.882445   20.056638    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599036    7.600989   20.068728    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459158    2.576138   19.334280    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056037    4.484763   19.587196    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331321    0.415981   19.530127    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353598    2.303254   20.589217    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478306    7.029518   19.566024    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057706    8.935485   19.584277    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342463    4.855219   19.527375    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101949    6.751134   20.446985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:58  -6.78   +inf  -269.787212    2             
iter:   2  23:34:03  -7.84  -4.83  -269.787184    2             
iter:   3  23:35:09  -7.87  -5.14  -269.787167    2             

Converged after 3 iterations.

Dipole moment: (46.139475, -8.710478, 0.806708) |e|*Ang

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

Kinetic:       -620.148945
Potential:     +464.434294
External:        +0.000000
XC:            -124.745531
Entropy (-ST):   -0.521897
Local:          +10.933963
--------------------------
Free energy:   -270.048116
Extrapolated:  -269.787167

Fermi level: -1.65862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94096    0.23598
  0   296     -1.92151    0.23318
  0   297     -1.76324    0.18501
  0   298     -1.38113    0.01467

  1   295     -1.98277    0.24059
  1   296     -1.95757    0.23802
  1   297     -1.88199    0.22581
  1   298     -1.75252    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00073    0.03503
  1 Cu    0.00110    0.00065    0.04183
  2 Cu    0.00182    0.00094    0.04322
  3 Cu    0.00147    0.00112    0.04490
  4 Cu    0.01063   -0.01360   -0.02870
  5 Cu    0.01239   -0.00726   -0.02586
  6 Cu   -0.01196   -0.02066   -0.02606
  7 Cu   -0.00528   -0.01677   -0.01635
  8 Cu    0.01206   -0.00696   -0.01374
  9 Cu    0.00333    0.00182    0.00456
 10 Cu   -0.00416   -0.00148    0.00100
 11 Cu   -0.00479    0.00171   -0.00051
 12 Cu   -0.00626    0.00944   -0.01167
 13 Cu    0.00161    0.00417   -0.00076
 14 Cu    0.00138   -0.00230    0.01936
 15 Cu   -0.00909    0.00129    0.01454
 16 Cu   -0.00105   -0.00062    0.04796
 17 Cu   -0.00011    0.00155    0.03630
 18 Cu    0.00129    0.00161    0.03629
 19 Cu   -0.00162    0.00070    0.04522
 20 Cu   -0.00869   -0.02676   -0.01989
 21 Cu   -0.00048   -0.01543   -0.00632
 22 Cu   -0.01158   -0.00097   -0.03867
 23 Cu   -0.00070   -0.00176    0.00569
 24 Cu   -0.00134   -0.00050    0.00482
 25 Cu   -0.00140    0.00852   -0.00377
 26 Cu    0.00061   -0.00250    0.00502
 27 Cu   -0.00071   -0.00000    0.01551
 28 Cu    0.00010    0.00860    0.01762
 29 Cu   -0.00093    0.00510    0.01047
 30 Cu   -0.00115    0.00065    0.04770
 31 Cu   -0.00129    0.00044    0.03521
 32 Cu   -0.00743   -0.00625   -0.03906
 33 Cu   -0.00099   -0.00977   -0.05624
 34 Cu   -0.00758   -0.00332   -0.00584
 35 Cu   -0.00052    0.00605    0.00135
 36 Cu   -0.00616   -0.00015    0.01531
 37 Cu    0.01460   -0.01692   -0.09802
 38 Cu    0.00168    0.00134    0.04265
 39 Cu    0.00302    0.00045    0.04641
 40 Cu   -0.00507   -0.00863   -0.05014
 41 Cu    0.00950   -0.01343   -0.03514
 42 Cu    0.01131   -0.01074   -0.03061
 43 Cu    0.00135    0.00282    0.00130
 44 Cu    0.00051   -0.00081    0.00756
 45 Cu    0.00115    0.00424    0.01791
 46 Cu   -0.00183   -0.00094    0.01229
 47 Cu   -0.00061    0.00449    0.02072
 48 H     0.00421   -0.06903   -0.06188
 49 H     0.02066   -0.03094    0.55351
 50 H    -0.23396   -0.06782    0.05633
 51 H     0.01986   -0.02124    0.00153
 52 H     0.01337   -0.01483   -0.01465
 53 H     0.03150    0.02658   -0.00488
 54 H     0.01077    0.00918   -0.01788
 55 H     0.04348   -0.02780   -0.05071
 56 H     0.06812    0.01181   -0.03657
 57 H    -0.00736    0.01707   -0.00409
 58 H    -0.00217    0.00663   -0.01714
 59 H     0.01492    0.00222   -0.02154
 60 H     0.01781    0.02327    0.00291
 61 H     0.00793    0.01721   -0.00375
 62 H    -0.01420    0.01822   -0.01027
 63 H     0.01607   -0.00370   -0.01822
 64 H     0.01050    0.00777   -0.00605
 65 H     0.00638   -0.00300   -0.00318
 66 O    -0.07543   -0.07223   -0.06141
 67 O     0.01393   -0.04248    0.02067
 68 O    -0.03412    0.02391    0.00018
 69 O     0.09981    0.07065   -0.07264
 70 O    -0.00727    0.00297    0.00379
 71 O     0.01475    0.03964    0.00593
 72 O     0.01534    0.00370    0.00584
 73 O     0.00691   -0.01129   -0.00437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161832    1.465443   14.191042    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447623    3.684261   14.189918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736437    1.466064   14.200702    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021504    3.684378   14.202900    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301424    4.403051   16.334049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018778    2.185809   16.329960    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729470    4.414901   16.288700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445545    2.183372   16.306147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734183    5.917905   14.198322    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019749    8.136858   14.199812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300984    5.905970   14.204468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583415    8.142546   14.190685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588477    6.638964   16.290374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297973    8.857780   16.321627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019464    6.637046   16.319243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300031    1.457539   14.199685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584353    3.689709   14.189050    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160291    4.413556   16.279648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582996    2.189290   16.290639    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163538    5.915826   14.189379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447597    8.137832   14.189231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728118    8.864244   16.290816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442515    6.636713   16.308810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157825    8.864786   16.280336    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343259    1.741522   19.489817    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300481    2.610247   18.257741    ( 0.0000,  0.0000,  0.0000)
  50 H      6.444986    2.426511   19.905676    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043275    4.559387   19.661738    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204153    4.427027   18.581294    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779174    4.024679   19.604560    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409801    4.945438   18.510912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858633    1.481748   20.257831    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769227    3.083642   20.289144    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353233    6.194945   19.668181    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352550    7.082544   18.553325    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104427    6.819247   20.089111    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048294    9.029800   19.671484    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201200    8.958873   18.574459    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786260    8.481347   19.694542    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404830    9.309156   18.509268    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669964    5.882466   20.056646    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599023    7.601030   20.068727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459155    2.576182   19.334309    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056080    4.484634   19.587277    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331355    0.415960   19.530131    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353632    2.303449   20.589403    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478306    7.029511   19.566032    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057726    8.935506   19.584287    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342499    4.855226   19.527397    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101941    6.751094   20.446978    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:08  -5.83   +inf  -269.787776    2             
iter:   2  23:40:13  -5.67  -3.87  -269.787470    2             
iter:   3  23:41:19  -6.55  -3.94  -269.787153    2             
iter:   4  23:42:24  -7.02  -5.06  -269.787152    2             
iter:   5  23:43:29  -7.23  -5.25  -269.787153    2             
iter:   6  23:44:35  -8.19  -5.29  -269.787156    2             

Converged after 6 iterations.

Dipole moment: (46.139293, -8.715959, 0.806150) |e|*Ang

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

Kinetic:       -620.167632
Potential:     +464.450377
External:        +0.000000
XC:            -124.742532
Entropy (-ST):   -0.521894
Local:          +10.933578
--------------------------
Free energy:   -270.048103
Extrapolated:  -269.787156

Fermi level: -1.65887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94126    0.23599
  0   296     -1.92178    0.23318
  0   297     -1.76351    0.18502
  0   298     -1.38139    0.01467

  1   295     -1.98305    0.24059
  1   296     -1.95785    0.23803
  1   297     -1.88236    0.22583
  1   298     -1.75279    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00066    0.03522
  1 Cu    0.00115    0.00069    0.04184
  2 Cu    0.00175    0.00100    0.04340
  3 Cu    0.00147    0.00117    0.04494
  4 Cu    0.01061   -0.01357   -0.02822
  5 Cu    0.01234   -0.00723   -0.02539
  6 Cu   -0.01199   -0.02066   -0.02570
  7 Cu   -0.00520   -0.01675   -0.01591
  8 Cu    0.01208   -0.00693   -0.01288
  9 Cu    0.00343    0.00182    0.00534
 10 Cu   -0.00416   -0.00144    0.00179
 11 Cu   -0.00488    0.00167    0.00035
 12 Cu   -0.00625    0.00953   -0.01098
 13 Cu    0.00164    0.00406    0.00004
 14 Cu    0.00149   -0.00226    0.02035
 15 Cu   -0.00914    0.00122    0.01521
 16 Cu   -0.00104   -0.00069    0.04806
 17 Cu   -0.00010    0.00152    0.03657
 18 Cu    0.00131    0.00157    0.03647
 19 Cu   -0.00159    0.00065    0.04548
 20 Cu   -0.00867   -0.02674   -0.01960
 21 Cu   -0.00052   -0.01545   -0.00590
 22 Cu   -0.01155   -0.00097   -0.03834
 23 Cu   -0.00073   -0.00191    0.00646
 24 Cu   -0.00137   -0.00048    0.00562
 25 Cu   -0.00141    0.00846   -0.00296
 26 Cu    0.00065   -0.00250    0.00582
 27 Cu   -0.00075    0.00001    0.01649
 28 Cu    0.00014    0.00866    0.01860
 29 Cu   -0.00091    0.00511    0.01138
 30 Cu   -0.00113    0.00073    0.04782
 31 Cu   -0.00135    0.00045    0.03534
 32 Cu   -0.00747   -0.00627   -0.03872
 33 Cu   -0.00093   -0.00975   -0.05579
 34 Cu   -0.00759   -0.00327   -0.00493
 35 Cu   -0.00050    0.00596    0.00228
 36 Cu   -0.00623   -0.00011    0.01604
 37 Cu    0.01457   -0.01703   -0.09696
 38 Cu    0.00165    0.00131    0.04285
 39 Cu    0.00298    0.00039    0.04657
 40 Cu   -0.00506   -0.00869   -0.04976
 41 Cu    0.00948   -0.01354   -0.03467
 42 Cu    0.01134   -0.01074   -0.03013
 43 Cu    0.00143    0.00273    0.00207
 44 Cu    0.00053   -0.00078    0.00835
 45 Cu    0.00116    0.00424    0.01868
 46 Cu   -0.00179   -0.00088    0.01305
 47 Cu   -0.00062    0.00451    0.02159
 48 H     0.00358   -0.06824   -0.06159
 49 H     0.02059   -0.03086    0.55433
 50 H    -0.23467   -0.06756    0.05628
 51 H     0.01957   -0.02124    0.00147
 52 H     0.01254   -0.01432   -0.01133
 53 H     0.03092    0.02595   -0.00471
 54 H     0.01068    0.00904   -0.01645
 55 H     0.05014   -0.01692   -0.04660
 56 H     0.06176    0.01996   -0.03999
 57 H    -0.00666    0.01595   -0.00391
 58 H    -0.00213    0.00651   -0.01577
 59 H     0.01490    0.00226   -0.02151
 60 H     0.01693    0.02322    0.00304
 61 H     0.00803    0.01664   -0.00532
 62 H    -0.01521    0.01657   -0.00984
 63 H     0.01585   -0.00364   -0.01747
 64 H     0.00942    0.00590   -0.00686
 65 H     0.00725   -0.00466   -0.00269
 66 O    -0.07386   -0.07441   -0.06498
 67 O     0.01396   -0.03935    0.01476
 68 O    -0.03335    0.02649   -0.00210
 69 O     0.10151    0.04260   -0.07735
 70 O    -0.00881    0.00456    0.00107
 71 O     0.01564    0.03867    0.00768
 72 O     0.01546    0.00515    0.00322
 73 O     0.00709   -0.00614   -0.00440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161835    1.465441   14.191049    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447628    3.684257   14.189931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736443    1.466059   14.200713    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021504    3.684373   14.202912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301433    4.403039   16.334075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018785    2.185805   16.329980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729476    4.414894   16.288737    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445551    2.183369   16.306161    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734184    5.917898   14.198336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019750    8.136856   14.199822    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300986    5.905965   14.204471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583419    8.142548   14.190691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588481    6.638956   16.290386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297981    8.857773   16.321639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019473    6.637035   16.319256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300033    1.457538   14.199687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584357    3.689706   14.189049    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160297    4.413550   16.279672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582998    2.189298   16.290667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163542    5.915820   14.189383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447603    8.137830   14.189245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728126    8.864239   16.290832    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442516    6.636701   16.308831    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157826    8.864780   16.280351    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343291    1.741535   19.489753    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300431    2.610273   18.257722    ( 0.0000,  0.0000,  0.0000)
  50 H      6.445111    2.426516   19.905777    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043360    4.559356   19.661740    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204265    4.426894   18.581291    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779243    4.024706   19.604545    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409851    4.945471   18.510895    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858534    1.481554   20.257912    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769414    3.083455   20.289371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353220    6.194987   19.668174    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352568    7.082562   18.553283    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104423    6.819233   20.089102    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048336    9.029846   19.671483    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201297    8.959075   18.574535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786286    8.481407   19.694520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404885    9.309150   18.509244    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670004    5.882491   20.056657    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599008    7.601078   20.068723    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459149    2.576235   19.334338    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056119    4.484490   19.587387    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331386    0.415929   19.530139    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353679    2.303752   20.589623    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478311    7.029496   19.566048    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057754    8.935533   19.584297    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342541    4.855230   19.527431    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101931    6.751035   20.446969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:19  -5.91   +inf  -269.787274    2             
iter:   2  23:47:24  -6.34  -4.18  -269.787259    2             
iter:   3  23:48:29  -7.09  -4.25  -269.787134    2             
iter:   4  23:49:35  -6.37  -4.92  -269.787120    2             
iter:   5  23:50:40  -7.88  -5.18  -269.787128    2             

Converged after 5 iterations.

Dipole moment: (46.139226, -8.722957, 0.805788) |e|*Ang

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

Kinetic:       -620.180040
Potential:     +464.460061
External:        +0.000000
XC:            -124.739791
Entropy (-ST):   -0.521888
Local:          +10.933585
--------------------------
Free energy:   -270.048072
Extrapolated:  -269.787128

Fermi level: -1.65898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94131    0.23598
  0   296     -1.92188    0.23318
  0   297     -1.76361    0.18502
  0   298     -1.38150    0.01468

  1   295     -1.98312    0.24059
  1   296     -1.95795    0.23803
  1   297     -1.88253    0.22585
  1   298     -1.75290    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00125   -0.00064    0.03580
  1 Cu    0.00118    0.00071    0.04238
  2 Cu    0.00171    0.00102    0.04399
  3 Cu    0.00149    0.00120    0.04549
  4 Cu    0.01062   -0.01356   -0.02780
  5 Cu    0.01232   -0.00725   -0.02497
  6 Cu   -0.01197   -0.02065   -0.02534
  7 Cu   -0.00515   -0.01676   -0.01553
  8 Cu    0.01206   -0.00695   -0.01297
  9 Cu    0.00342    0.00184    0.00519
 10 Cu   -0.00419   -0.00143    0.00165
 11 Cu   -0.00486    0.00170    0.00021
 12 Cu   -0.00629    0.00956   -0.01111
 13 Cu    0.00165    0.00408   -0.00016
 14 Cu    0.00150   -0.00224    0.02008
 15 Cu   -0.00917    0.00121    0.01504
 16 Cu   -0.00104   -0.00070    0.04863
 17 Cu   -0.00011    0.00150    0.03721
 18 Cu    0.00133    0.00156    0.03705
 19 Cu   -0.00157    0.00062    0.04611
 20 Cu   -0.00866   -0.02675   -0.01923
 21 Cu   -0.00051   -0.01546   -0.00549
 22 Cu   -0.01156   -0.00097   -0.03798
 23 Cu   -0.00074   -0.00188    0.00630
 24 Cu   -0.00138   -0.00047    0.00550
 25 Cu   -0.00141    0.00847   -0.00306
 26 Cu    0.00065   -0.00251    0.00570
 27 Cu   -0.00077    0.00005    0.01637
 28 Cu    0.00014    0.00869    0.01842
 29 Cu   -0.00092    0.00513    0.01125
 30 Cu   -0.00112    0.00077    0.04842
 31 Cu   -0.00139    0.00045    0.03590
 32 Cu   -0.00749   -0.00627   -0.03833
 33 Cu   -0.00095   -0.00974   -0.05540
 34 Cu   -0.00757   -0.00328   -0.00503
 35 Cu   -0.00051    0.00597    0.00224
 36 Cu   -0.00626   -0.00012    0.01583
 37 Cu    0.01457   -0.01712   -0.09724
 38 Cu    0.00163    0.00131    0.04346
 39 Cu    0.00297    0.00037    0.04719
 40 Cu   -0.00507   -0.00872   -0.04934
 41 Cu    0.00947   -0.01360   -0.03422
 42 Cu    0.01134   -0.01074   -0.02969
 43 Cu    0.00144    0.00274    0.00197
 44 Cu    0.00050   -0.00078    0.00822
 45 Cu    0.00114    0.00423    0.01848
 46 Cu   -0.00178   -0.00084    0.01283
 47 Cu   -0.00066    0.00454    0.02141
 48 H     0.00300   -0.06715   -0.06145
 49 H     0.02042   -0.03060    0.55486
 50 H    -0.23473   -0.06583    0.05634
 51 H     0.01864   -0.02142    0.00189
 52 H     0.01195   -0.01441   -0.00695
 53 H     0.03034    0.02508   -0.00438
 54 H     0.01067    0.00890   -0.01457
 55 H     0.05788   -0.00275   -0.04076
 56 H     0.05411    0.03151   -0.04327
 57 H    -0.00575    0.01459   -0.00355
 58 H    -0.00186    0.00634   -0.01406
 59 H     0.01489    0.00184   -0.02143
 60 H     0.01604    0.02330    0.00309
 61 H     0.00840    0.01687   -0.00722
 62 H    -0.01642    0.01439   -0.00929
 63 H     0.01582   -0.00380   -0.01657
 64 H     0.00844    0.00371   -0.00755
 65 H     0.00816   -0.00676   -0.00206
 66 O    -0.07351   -0.07605   -0.06455
 67 O     0.01391   -0.03888    0.01091
 68 O    -0.03238    0.02782   -0.00280
 69 O     0.10007    0.02550   -0.07690
 70 O    -0.00938    0.00534   -0.00002
 71 O     0.01747    0.04136    0.00966
 72 O     0.01604    0.00548    0.00189
 73 O     0.00733   -0.00371   -0.00442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161838    1.465440   14.191060    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447634    3.684252   14.189947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736451    1.466053   14.200729    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021502    3.684367   14.202928    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301445    4.403025   16.334107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018796    2.185799   16.330002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729483    4.414885   16.288778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445556    2.183364   16.306175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734185    5.917887   14.198354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019751    8.136854   14.199834    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300988    5.905959   14.204476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583425    8.142552   14.190699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588486    6.638946   16.290402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297991    8.857766   16.321654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019486    6.637022   16.319272    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300037    1.457537   14.199692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584364    3.689700   14.189050    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160302    4.413543   16.279700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583001    2.189307   16.290702    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163548    5.915813   14.189389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447610    8.137826   14.189262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728136    8.864233   16.290849    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442516    6.636687   16.308856    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157828    8.864771   16.280367    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343328    1.741556   19.489677    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300368    2.610312   18.257697    ( 0.0000,  0.0000,  0.0000)
  50 H      6.445269    2.426523   19.905897    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043466    4.559315   19.661743    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204399    4.426730   18.581303    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779326    4.024736   19.604528    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409914    4.945514   18.510878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858445    1.481378   20.258035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769603    3.083277   20.289636    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353209    6.195032   19.668167    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352591    7.082584   18.553239    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104417    6.819215   20.089091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048382    9.029900   19.671483    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201418    8.959320   18.574618    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786314    8.481473   19.694496    ( 0.0000,  0.0000,  0.0000)
  63 H      1.404952    9.309141   18.509218    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670047    5.882512   20.056668    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598994    7.601128   20.068721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459142    2.576293   19.334372    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056153    4.484329   19.587516    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331420    0.415890   19.530148    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353740    2.304109   20.589886    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478320    7.029478   19.566068    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057800    8.935580   19.584315    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342592    4.855234   19.527474    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101918    6.750963   20.446957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:27  -5.74   +inf  -269.787382    2             
iter:   2  23:53:33  -5.87  -3.96  -269.787373    2             
iter:   3  23:54:38  -6.69  -4.03  -269.787065    2             
iter:   4  23:55:44  -6.53  -4.91  -269.787055    2             
iter:   5  23:56:49  -7.12  -5.18  -269.787063    2             
iter:   6  23:57:54  -8.34  -5.15  -269.787058    2             

Converged after 6 iterations.

Dipole moment: (46.139027, -8.732460, 0.805822) |e|*Ang

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

Kinetic:       -620.199580
Potential:     +464.476139
External:        +0.000000
XC:            -124.736316
Entropy (-ST):   -0.521900
Local:          +10.933649
--------------------------
Free energy:   -270.048008
Extrapolated:  -269.787058

Fermi level: -1.65934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94173    0.23599
  0   296     -1.92225    0.23318
  0   297     -1.76397    0.18502
  0   298     -1.38184    0.01467

  1   295     -1.98351    0.24059
  1   296     -1.95831    0.23803
  1   297     -1.88272    0.22581
  1   298     -1.75325    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00124   -0.00064    0.03485
  1 Cu    0.00117    0.00072    0.04140
  2 Cu    0.00174    0.00104    0.04308
  3 Cu    0.00148    0.00119    0.04450
  4 Cu    0.01062   -0.01357   -0.02853
  5 Cu    0.01231   -0.00723   -0.02566
  6 Cu   -0.01197   -0.02061   -0.02609
  7 Cu   -0.00516   -0.01678   -0.01625
  8 Cu    0.01206   -0.00695   -0.01331
  9 Cu    0.00340    0.00183    0.00486
 10 Cu   -0.00423   -0.00143    0.00126
 11 Cu   -0.00481    0.00175   -0.00015
 12 Cu   -0.00632    0.00956   -0.01128
 13 Cu    0.00165    0.00395   -0.00003
 14 Cu    0.00155   -0.00219    0.02015
 15 Cu   -0.00917    0.00105    0.01503
 16 Cu   -0.00104   -0.00071    0.04768
 17 Cu   -0.00013    0.00146    0.03631
 18 Cu    0.00136    0.00154    0.03606
 19 Cu   -0.00157    0.00060    0.04517
 20 Cu   -0.00867   -0.02676   -0.01993
 21 Cu   -0.00046   -0.01543   -0.00620
 22 Cu   -0.01161   -0.00096   -0.03873
 23 Cu   -0.00070   -0.00181    0.00595
 24 Cu   -0.00136   -0.00053    0.00508
 25 Cu   -0.00140    0.00846   -0.00343
 26 Cu    0.00066   -0.00255    0.00529
 27 Cu   -0.00077    0.00010    0.01634
 28 Cu    0.00010    0.00869    0.01856
 29 Cu   -0.00096    0.00517    0.01117
 30 Cu   -0.00114    0.00077    0.04749
 31 Cu   -0.00138    0.00049    0.03499
 32 Cu   -0.00746   -0.00626   -0.03908
 33 Cu   -0.00096   -0.00976   -0.05614
 34 Cu   -0.00752   -0.00328   -0.00537
 35 Cu   -0.00053    0.00602    0.00190
 36 Cu   -0.00626   -0.00008    0.01576
 37 Cu    0.01459   -0.01721   -0.09703
 38 Cu    0.00160    0.00128    0.04250
 39 Cu    0.00299    0.00036    0.04621
 40 Cu   -0.00508   -0.00869   -0.05002
 41 Cu    0.00950   -0.01359   -0.03491
 42 Cu    0.01134   -0.01072   -0.03039
 43 Cu    0.00137    0.00279    0.00165
 44 Cu    0.00048   -0.00079    0.00783
 45 Cu    0.00109    0.00423    0.01854
 46 Cu   -0.00174   -0.00077    0.01276
 47 Cu   -0.00056    0.00460    0.02144
 48 H     0.00223   -0.06603   -0.06124
 49 H     0.02028   -0.03054    0.55575
 50 H    -0.23564   -0.06480    0.05636
 51 H     0.01682   -0.02134    0.00197
 52 H     0.01096   -0.01400   -0.00198
 53 H     0.02949    0.02402   -0.00412
 54 H     0.01061    0.00872   -0.01219
 55 H     0.06753    0.01303   -0.03410
 56 H     0.04510    0.04355   -0.04805
 57 H    -0.00457    0.01273   -0.00324
 58 H    -0.00170    0.00620   -0.01192
 59 H     0.01489    0.00171   -0.02136
 60 H     0.01561    0.02333    0.00324
 61 H     0.00869    0.01661   -0.00922
 62 H    -0.01806    0.01168   -0.00868
 63 H     0.01565   -0.00378   -0.01554
 64 H     0.00694    0.00102   -0.00872
 65 H     0.00938   -0.00915   -0.00120
 66 O    -0.07129   -0.07897   -0.06637
 67 O     0.01651   -0.03643    0.00277
 68 O    -0.03021    0.03195   -0.00515
 69 O     0.10083   -0.01803   -0.08184
 70 O    -0.01170    0.00811   -0.00319
 71 O     0.01792    0.04102    0.01298
 72 O     0.01674    0.00773   -0.00143
 73 O     0.00765    0.00377   -0.00425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161842    1.465439   14.191074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447643    3.684246   14.189965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736460    1.466047   14.200747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021499    3.684359   14.202947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301460    4.403007   16.334145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018809    2.185791   16.330027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729493    4.414875   16.288825    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445562    2.183357   16.306189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734185    5.917874   14.198374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019752    8.136853   14.199848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300990    5.905951   14.204481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583432    8.142557   14.190708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588491    6.638935   16.290422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298004    8.857758   16.321671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019501    6.637006   16.319292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300041    1.457536   14.199699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584372    3.689693   14.189052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160308    4.413535   16.279731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583004    2.189317   16.290748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163556    5.915804   14.189394    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447618    8.137823   14.189281    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728148    8.864225   16.290866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442517    6.636671   16.308884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157829    8.864762   16.280386    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343369    1.741593   19.489592    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300293    2.610365   18.257667    ( 0.0000,  0.0000,  0.0000)
  50 H      6.445458    2.426540   19.906038    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043584    4.559264   19.661750    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204552    4.426535   18.581357    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779418    4.024765   19.604510    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409990    4.945566   18.510876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858417    1.481308   20.258235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769744    3.083174   20.289916    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353204    6.195073   19.668162    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352619    7.082607   18.553204    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104410    6.819194   20.089079    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048428    9.029962   19.671485    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201566    8.959608   18.574699    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786336    8.481530   19.694475    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405033    9.309130   18.509196    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670088    5.882513   20.056672    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598989    7.601165   20.068723    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459149    2.576343   19.334401    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056195    4.484161   19.587621    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331468    0.415866   19.530146    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353816    2.304293   20.590168    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478319    7.029468   19.566077    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057870    8.935648   19.584357    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342657    4.855248   19.527509    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101906    6.750918   20.446942    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:38  -5.80   +inf  -269.787279    2             
iter:   2  00:00:44  -6.19  -4.15  -269.787084    2             
iter:   3  00:01:49  -7.01  -4.17  -269.786995    2             
iter:   4  00:02:54  -6.44  -4.88  -269.786971    2             
iter:   5  00:04:00  -7.66  -5.30  -269.786978    2             

Converged after 5 iterations.

Dipole moment: (46.138985, -8.744062, 0.805616) |e|*Ang

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

Kinetic:       -620.185666
Potential:     +464.461693
External:        +0.000000
XC:            -124.736427
Entropy (-ST):   -0.521902
Local:          +10.934374
--------------------------
Free energy:   -270.047929
Extrapolated:  -269.786978

Fermi level: -1.65936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94169    0.23598
  0   296     -1.92228    0.23318
  0   297     -1.76400    0.18502
  0   298     -1.38186    0.01467

  1   295     -1.98350    0.24059
  1   296     -1.95833    0.23803
  1   297     -1.88280    0.22582
  1   298     -1.75326    0.17972


No gap

Forces in eV/Ang:
  0 Cu    0.00120   -0.00070    0.03537
  1 Cu    0.00113    0.00074    0.04216
  2 Cu    0.00180    0.00100    0.04357
  3 Cu    0.00144    0.00117    0.04523
  4 Cu    0.01066   -0.01361   -0.02844
  5 Cu    0.01238   -0.00725   -0.02548
  6 Cu   -0.01195   -0.02059   -0.02588
  7 Cu   -0.00526   -0.01675   -0.01606
  8 Cu    0.01203   -0.00698   -0.01353
  9 Cu    0.00327    0.00183    0.00476
 10 Cu   -0.00428   -0.00145    0.00105
 11 Cu   -0.00464    0.00181   -0.00035
 12 Cu   -0.00636    0.00960   -0.01175
 13 Cu    0.00148    0.00402   -0.00048
 14 Cu    0.00141   -0.00222    0.01944
 15 Cu   -0.00910    0.00109    0.01483
 16 Cu   -0.00102   -0.00067    0.04824
 17 Cu   -0.00018    0.00147    0.03660
 18 Cu    0.00136    0.00157    0.03662
 19 Cu   -0.00157    0.00063    0.04552
 20 Cu   -0.00869   -0.02680   -0.01956
 21 Cu   -0.00043   -0.01552   -0.00595
 22 Cu   -0.01163   -0.00104   -0.03843
 23 Cu   -0.00063   -0.00163    0.00586
 24 Cu   -0.00129   -0.00062    0.00499
 25 Cu   -0.00133    0.00854   -0.00342
 26 Cu    0.00060   -0.00270    0.00524
 27 Cu   -0.00070    0.00007    0.01573
 28 Cu   -0.00002    0.00865    0.01791
 29 Cu   -0.00108    0.00526    0.01059
 30 Cu   -0.00116    0.00068    0.04799
 31 Cu   -0.00131    0.00054    0.03555
 32 Cu   -0.00741   -0.00616   -0.03878
 33 Cu   -0.00099   -0.00977   -0.05597
 34 Cu   -0.00750   -0.00329   -0.00556
 35 Cu   -0.00061    0.00612    0.00180
 36 Cu   -0.00620   -0.00010    0.01532
 37 Cu    0.01467   -0.01724   -0.09792
 38 Cu    0.00158    0.00128    0.04297
 39 Cu    0.00303    0.00041    0.04668
 40 Cu   -0.00506   -0.00864   -0.04973
 41 Cu    0.00952   -0.01350   -0.03469
 42 Cu    0.01134   -0.01083   -0.03021
 43 Cu    0.00122    0.00290    0.00161
 44 Cu    0.00042   -0.00084    0.00768
 45 Cu    0.00098    0.00423    0.01836
 46 Cu   -0.00173   -0.00065    0.01230
 47 Cu   -0.00042    0.00458    0.02107
 48 H     0.00211   -0.06543   -0.06103
 49 H     0.02013   -0.03027    0.55623
 50 H    -0.23523   -0.06346    0.05621
 51 H     0.01479   -0.02159    0.00241
 52 H     0.01076   -0.01457    0.00062
 53 H     0.02914    0.02331   -0.00384
 54 H     0.01075    0.00870   -0.01080
 55 H     0.07188    0.02069   -0.03008
 56 H     0.04055    0.05053   -0.04953
 57 H    -0.00385    0.01173   -0.00298
 58 H    -0.00145    0.00610   -0.01068
 59 H     0.01487    0.00140   -0.02129
 60 H     0.01598    0.02344    0.00323
 61 H     0.00909    0.01724   -0.00991
 62 H    -0.01879    0.01014   -0.00835
 63 H     0.01583   -0.00398   -0.01497
 64 H     0.00632   -0.00032   -0.00910
 65 H     0.01003   -0.01063   -0.00078
 66 O    -0.07171   -0.07953   -0.06345
 67 O     0.01807   -0.03859    0.00073
 68 O    -0.02860    0.03268   -0.00537
 69 O     0.09750   -0.03086   -0.07865
 70 O    -0.01166    0.00877   -0.00374
 71 O     0.01885    0.04459    0.01402
 72 O     0.01764    0.00779   -0.00225
 73 O     0.00795    0.00509   -0.00420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161847    1.465437   14.191088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447653    3.684239   14.189984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736470    1.466041   14.200766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684350   14.202967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301478    4.402987   16.334185    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018825    2.185781   16.330050    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729504    4.414864   16.288873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445568    2.183348   16.306202    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734186    5.917860   14.198395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019755    8.136851   14.199862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300994    5.905941   14.204487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583440    8.142562   14.190717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588498    6.638922   16.290443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298018    8.857748   16.321688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019519    6.636989   16.319312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300046    1.457534   14.199706    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584382    3.689685   14.189054    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160313    4.413524   16.279764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583008    2.189328   16.290798    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163566    5.915793   14.189400    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447627    8.137818   14.189301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728162    8.864215   16.290883    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442517    6.636652   16.308912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157831    8.864751   16.280405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343412    1.741650   19.489496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300206    2.610435   18.257639    ( 0.0000,  0.0000,  0.0000)
  50 H      6.445678    2.426572   19.906199    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043703    4.559201   19.661762    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204721    4.426306   18.581471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779518    4.024787   19.604491    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410083    4.945628   18.510898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858480    1.481393   20.258538    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769807    3.083189   20.290198    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353212    6.195103   19.668160    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352654    7.082633   18.553184    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104402    6.819166   20.089066    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048477    9.030034   19.671488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201743    8.959945   18.574773    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786348    8.481569   19.694459    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405129    9.309113   18.509183    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670122    5.882484   20.056668    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598996    7.601181   20.068734    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459166    2.576381   19.334441    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056254    4.483972   19.587687    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331541    0.415861   19.530129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353892    2.304213   20.590482    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478310    7.029474   19.566070    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057969    8.935757   19.584432    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342742    4.855275   19.527530    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101895    6.750908   20.446925    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:44  -6.17   +inf  -269.787061    2             
iter:   2  00:06:49  -6.36  -4.20  -269.786956    2             
iter:   3  00:07:55  -7.18  -4.26  -269.786909    2             
iter:   4  00:09:00  -7.15  -5.07  -269.786910    2             
iter:   5  00:10:05  -7.31  -5.34  -269.786912    2             
iter:   6  00:11:11  -8.49  -5.35  -269.786914    2             

Converged after 6 iterations.

Dipole moment: (46.138674, -8.759201, 0.805175) |e|*Ang

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

Kinetic:       -620.200943
Potential:     +464.474775
External:        +0.000000
XC:            -124.734180
Entropy (-ST):   -0.521901
Local:          +10.934384
--------------------------
Free energy:   -270.047864
Extrapolated:  -269.786914

Fermi level: -1.65961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94196    0.23598
  0   296     -1.92253    0.23318
  0   297     -1.76424    0.18502
  0   298     -1.38210    0.01467

  1   295     -1.98376    0.24059
  1   296     -1.95859    0.23803
  1   297     -1.88310    0.22584
  1   298     -1.75352    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00065    0.03542
  1 Cu    0.00115    0.00073    0.04209
  2 Cu    0.00178    0.00103    0.04366
  3 Cu    0.00147    0.00117    0.04518
  4 Cu    0.01064   -0.01360   -0.02795
  5 Cu    0.01234   -0.00725   -0.02506
  6 Cu   -0.01199   -0.02057   -0.02551
  7 Cu   -0.00521   -0.01678   -0.01571
  8 Cu    0.01201   -0.00698   -0.01287
  9 Cu    0.00330    0.00186    0.00528
 10 Cu   -0.00430   -0.00147    0.00163
 11 Cu   -0.00462    0.00185    0.00025
 12 Cu   -0.00632    0.00967   -0.01145
 13 Cu    0.00153    0.00390    0.00007
 14 Cu    0.00152   -0.00212    0.01957
 15 Cu   -0.00911    0.00093    0.01512
 16 Cu   -0.00104   -0.00069    0.04828
 17 Cu   -0.00015    0.00147    0.03683
 18 Cu    0.00137    0.00155    0.03668
 19 Cu   -0.00157    0.00062    0.04571
 20 Cu   -0.00868   -0.02679   -0.01925
 21 Cu   -0.00044   -0.01547   -0.00558
 22 Cu   -0.01164   -0.00099   -0.03814
 23 Cu   -0.00059   -0.00168    0.00641
 24 Cu   -0.00132   -0.00069    0.00557
 25 Cu   -0.00134    0.00848   -0.00285
 26 Cu    0.00062   -0.00277    0.00577
 27 Cu   -0.00073    0.00006    0.01620
 28 Cu   -0.00003    0.00867    0.01848
 29 Cu   -0.00113    0.00530    0.01111
 30 Cu   -0.00115    0.00076    0.04808
 31 Cu   -0.00136    0.00051    0.03561
 32 Cu   -0.00741   -0.00623   -0.03848
 33 Cu   -0.00093   -0.00978   -0.05560
 34 Cu   -0.00743   -0.00324   -0.00489
 35 Cu   -0.00064    0.00608    0.00247
 36 Cu   -0.00628   -0.00006    0.01559
 37 Cu    0.01462   -0.01729   -0.09708
 38 Cu    0.00159    0.00129    0.04306
 39 Cu    0.00301    0.00039    0.04680
 40 Cu   -0.00504   -0.00866   -0.04937
 41 Cu    0.00951   -0.01358   -0.03429
 42 Cu    0.01137   -0.01077   -0.02982
 43 Cu    0.00121    0.00287    0.00220
 44 Cu    0.00043   -0.00084    0.00829
 45 Cu    0.00096    0.00412    0.01931
 46 Cu   -0.00162   -0.00047    0.01277
 47 Cu   -0.00033    0.00458    0.02158
 48 H     0.00224   -0.06593   -0.06054
 49 H     0.02008   -0.03034    0.55721
 50 H    -0.23654   -0.06434    0.05596
 51 H     0.01276   -0.02144    0.00218
 52 H     0.01051   -0.01419   -0.00001
 53 H     0.02877    0.02324   -0.00385
 54 H     0.01063    0.00870   -0.01042
 55 H     0.07142    0.01813   -0.03103
 56 H     0.04185    0.04779   -0.04963
 57 H    -0.00361    0.01129   -0.00301
 58 H    -0.00163    0.00608   -0.01025
 59 H     0.01496    0.00181   -0.02135
 60 H     0.01757    0.02307    0.00311
 61 H     0.00863    0.01628   -0.00901
 62 H    -0.01881    0.00985   -0.00834
 63 H     0.01573   -0.00390   -0.01486
 64 H     0.00591   -0.00033   -0.00932
 65 H     0.01005   -0.01065   -0.00104
 66 O    -0.07052   -0.07959   -0.06824
 67 O     0.02246   -0.03548   -0.00164
 68 O    -0.02825    0.03495   -0.00738
 69 O     0.10051   -0.04077   -0.08514
 70 O    -0.01301    0.01021   -0.00611
 71 O     0.01497    0.04013    0.01253
 72 O     0.01730    0.00954   -0.00435
 73 O     0.00786    0.00785   -0.00415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161852    1.465435   14.191109    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447665    3.684230   14.190009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736481    1.466034   14.200790    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021492    3.684339   14.202993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301500    4.402963   16.334231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018844    2.185768   16.330076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729518    4.414850   16.288922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445574    2.183335   16.306214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734187    5.917843   14.198421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019757    8.136848   14.199881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300998    5.905929   14.204498    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583449    8.142568   14.190729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588506    6.638908   16.290466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298035    8.857736   16.321707    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019540    6.636969   16.319333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300054    1.457532   14.199719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584394    3.689674   14.189062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160318    4.413511   16.279800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583013    2.189341   16.290862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163578    5.915780   14.189410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447638    8.137813   14.189325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728176    8.864202   16.290903    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442518    6.636632   16.308943    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157834    8.864738   16.280426    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343460    1.741728   19.489393    ( 0.0000,  0.0000,  0.0000)
  49 H      7.300105    2.610528   18.257605    ( 0.0000,  0.0000,  0.0000)
  50 H      6.445934    2.426619   19.906379    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043808    4.559126   19.661779    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204909    4.426039   18.581652    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779624    4.024802   19.604472    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410193    4.945703   18.510951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858645    1.481646   20.258955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769784    3.083326   20.290483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353235    6.195116   19.668163    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352698    7.082662   18.553188    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104391    6.819133   20.089052    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048541    9.030112   19.671493    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201952    8.960329   18.574843    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786346    8.481585   19.694450    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405242    9.309090   18.509180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670145    5.882421   20.056651    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599018    7.601172   20.068753    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459208    2.576406   19.334465    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056364    4.483779   19.587691    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331648    0.415894   19.530083    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353984    2.303750   20.590791    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478279    7.029506   19.566027    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058077    8.935882   19.584534    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342848    4.855329   19.527520    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101884    6.750958   20.446906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:13:00  -5.94   +inf  -269.786989    2             
iter:   2  00:14:05  -6.31  -4.16  -269.786990    2             
iter:   3  00:15:11  -7.09  -4.23  -269.786861    2             
iter:   4  00:16:16  -6.14  -4.89  -269.786871    2             
iter:   5  00:17:22  -7.52  -5.01  -269.786855    2             

Converged after 5 iterations.

Dipole moment: (46.138404, -8.775052, 0.805027) |e|*Ang

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

Kinetic:       -620.202561
Potential:     +464.475077
External:        +0.000000
XC:            -124.733999
Entropy (-ST):   -0.521896
Local:          +10.935576
--------------------------
Free energy:   -270.047803
Extrapolated:  -269.786855

Fermi level: -1.65955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94187    0.23598
  0   296     -1.92247    0.23318
  0   297     -1.76419    0.18502
  0   298     -1.38206    0.01467

  1   295     -1.98368    0.24059
  1   296     -1.95853    0.23803
  1   297     -1.88312    0.22585
  1   298     -1.75346    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00065    0.03589
  1 Cu    0.00115    0.00073    0.04254
  2 Cu    0.00180    0.00105    0.04415
  3 Cu    0.00147    0.00117    0.04561
  4 Cu    0.01063   -0.01363   -0.02763
  5 Cu    0.01233   -0.00725   -0.02474
  6 Cu   -0.01195   -0.02057   -0.02519
  7 Cu   -0.00519   -0.01678   -0.01539
  8 Cu    0.01200   -0.00700   -0.01291
  9 Cu    0.00324    0.00187    0.00520
 10 Cu   -0.00434   -0.00150    0.00155
 11 Cu   -0.00454    0.00189    0.00013
 12 Cu   -0.00637    0.00970   -0.01166
 13 Cu    0.00148    0.00393   -0.00004
 14 Cu    0.00148   -0.00212    0.01919
 15 Cu   -0.00907    0.00098    0.01506
 16 Cu   -0.00103   -0.00067    0.04874
 17 Cu   -0.00014    0.00145    0.03730
 18 Cu    0.00137    0.00156    0.03713
 19 Cu   -0.00159    0.00061    0.04616
 20 Cu   -0.00867   -0.02679   -0.01897
 21 Cu   -0.00041   -0.01550   -0.00528
 22 Cu   -0.01166   -0.00103   -0.03787
 23 Cu   -0.00055   -0.00158    0.00635
 24 Cu   -0.00131   -0.00070    0.00553
 25 Cu   -0.00131    0.00851   -0.00287
 26 Cu    0.00060   -0.00286    0.00572
 27 Cu   -0.00074    0.00006    0.01598
 28 Cu   -0.00013    0.00876    0.01832
 29 Cu   -0.00124    0.00535    0.01091
 30 Cu   -0.00116    0.00075    0.04856
 31 Cu   -0.00136    0.00052    0.03606
 32 Cu   -0.00740   -0.00621   -0.03817
 33 Cu   -0.00094   -0.00980   -0.05528
 34 Cu   -0.00743   -0.00325   -0.00493
 35 Cu   -0.00069    0.00611    0.00248
 36 Cu   -0.00629   -0.00007    0.01534
 37 Cu    0.01459   -0.01738   -0.09756
 38 Cu    0.00158    0.00128    0.04352
 39 Cu    0.00301    0.00040    0.04725
 40 Cu   -0.00503   -0.00865   -0.04900
 41 Cu    0.00952   -0.01358   -0.03393
 42 Cu    0.01137   -0.01078   -0.02949
 43 Cu    0.00111    0.00291    0.00222
 44 Cu    0.00040   -0.00080    0.00824
 45 Cu    0.00092    0.00412    0.01926
 46 Cu   -0.00156   -0.00040    0.01255
 47 Cu   -0.00027    0.00461    0.02138
 48 H     0.00318   -0.06722   -0.06005
 49 H     0.02004   -0.03032    0.55748
 50 H    -0.23596   -0.06655    0.05538
 51 H     0.01280   -0.02190    0.00181
 52 H     0.01150   -0.01517   -0.00499
 53 H     0.02957    0.02412   -0.00405
 54 H     0.01099    0.00905   -0.01232
 55 H     0.06253    0.00048   -0.03662
 56 H     0.05066    0.03417   -0.04462
 57 H    -0.00440    0.01272   -0.00339
 58 H    -0.00194    0.00631   -0.01197
 59 H     0.01499    0.00253   -0.02152
 60 H     0.01913    0.02313    0.00308
 61 H     0.00860    0.01671   -0.00656
 62 H    -0.01723    0.01207   -0.00895
 63 H     0.01616   -0.00389   -0.01608
 64 H     0.00684    0.00205   -0.00851
 65 H     0.00934   -0.00883   -0.00187
 66 O    -0.07203   -0.07769   -0.06579
 67 O     0.02458   -0.03883    0.00221
 68 O    -0.02858    0.03334   -0.00665
 69 O     0.09825   -0.02447   -0.08051
 70 O    -0.01168    0.00986   -0.00517
 71 O     0.01315    0.04101    0.00963
 72 O     0.01808    0.00878   -0.00340
 73 O     0.00794    0.00537   -0.00411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161857    1.465433   14.191136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447678    3.684220   14.190038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736492    1.466026   14.200819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021490    3.684327   14.203025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301528    4.402936   16.334282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018866    2.185752   16.330101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729534    4.414835   16.288967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445581    2.183318   16.306224    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734188    5.917824   14.198453    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019761    8.136844   14.199904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301003    5.905914   14.204514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583460    8.142572   14.190745    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588516    6.638890   16.290491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298055    8.857724   16.321725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019564    6.636947   16.319356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300064    1.457530   14.199739    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584406    3.689662   14.189075    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160321    4.413495   16.279837    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583020    2.189357   16.290938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163590    5.915765   14.189426    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447650    8.137806   14.189355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728192    8.864186   16.290927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442521    6.636612   16.308975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157839    8.864724   16.280447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343524    1.741823   19.489283    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299992    2.610652   18.257566    ( 0.0000,  0.0000,  0.0000)
  50 H      6.446236    2.426666   19.906575    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043897    4.559033   19.661798    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205125    4.425722   18.581869    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779745    4.024815   19.604449    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410330    4.945799   18.511026    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858857    1.481952   20.259458    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769730    3.083492   20.290807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353269    6.195122   19.668168    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352748    7.082695   18.553204    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104379    6.819099   20.089035    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048635    9.030197   19.671499    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202197    8.960770   18.574928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786343    8.481590   19.694444    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405381    9.309058   18.509180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670163    5.882333   20.056626    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599052    7.601147   20.068776    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459270    2.576433   19.334489    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056552    4.483550   19.587651    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331794    0.415958   19.530005    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354077    2.302960   20.591124    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478235    7.029569   19.565949    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058180    8.936034   19.584644    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342986    4.855409   19.527480    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101876    6.751059   20.446885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:57  -5.65   +inf  -269.787138    2             
iter:   2  00:21:02  -5.79  -3.90  -269.787115    2             
iter:   3  00:22:07  -6.62  -3.97  -269.786744    2             
iter:   4  00:23:13  -6.17  -4.77  -269.786739    2             
iter:   5  00:24:18  -7.17  -4.94  -269.786743    2             
iter:   6  00:25:23  -7.48  -4.94  -269.786721    2             

Converged after 6 iterations.

Dipole moment: (46.138268, -8.793774, 0.805499) |e|*Ang

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

Kinetic:       -620.230293
Potential:     +464.500757
External:        +0.000000
XC:            -124.731234
Entropy (-ST):   -0.521911
Local:          +10.935003
--------------------------
Free energy:   -270.047677
Extrapolated:  -269.786721

Fermi level: -1.65965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94202    0.23599
  0   296     -1.92257    0.23318
  0   297     -1.76428    0.18502
  0   298     -1.38213    0.01467

  1   295     -1.98379    0.24059
  1   296     -1.95863    0.23803
  1   297     -1.88302    0.22581
  1   298     -1.75355    0.17973


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00070    0.03472
  1 Cu    0.00111    0.00071    0.04137
  2 Cu    0.00186    0.00105    0.04300
  3 Cu    0.00148    0.00113    0.04439
  4 Cu    0.01064   -0.01369   -0.02836
  5 Cu    0.01233   -0.00724   -0.02546
  6 Cu   -0.01194   -0.02054   -0.02593
  7 Cu   -0.00520   -0.01682   -0.01612
  8 Cu    0.01194   -0.00701   -0.01342
  9 Cu    0.00317    0.00184    0.00466
 10 Cu   -0.00434   -0.00156    0.00099
 11 Cu   -0.00438    0.00194   -0.00041
 12 Cu   -0.00635    0.00966   -0.01155
 13 Cu    0.00151    0.00403   -0.00023
 14 Cu    0.00141   -0.00206    0.01859
 15 Cu   -0.00903    0.00102    0.01477
 16 Cu   -0.00103   -0.00063    0.04756
 17 Cu   -0.00015    0.00142    0.03623
 18 Cu    0.00138    0.00158    0.03592
 19 Cu   -0.00161    0.00060    0.04503
 20 Cu   -0.00870   -0.02679   -0.01970
 21 Cu   -0.00034   -0.01543   -0.00606
 22 Cu   -0.01172   -0.00098   -0.03870
 23 Cu   -0.00047   -0.00145    0.00583
 24 Cu   -0.00129   -0.00080    0.00490
 25 Cu   -0.00129    0.00848   -0.00343
 26 Cu    0.00061   -0.00292    0.00508
 27 Cu   -0.00065   -0.00008    0.01535
 28 Cu   -0.00013    0.00874    0.01771
 29 Cu   -0.00134    0.00522    0.01070
 30 Cu   -0.00120    0.00072    0.04743
 31 Cu   -0.00133    0.00054    0.03499
 32 Cu   -0.00737   -0.00622   -0.03899
 33 Cu   -0.00095   -0.00986   -0.05607
 34 Cu   -0.00735   -0.00325   -0.00544
 35 Cu   -0.00076    0.00615    0.00193
 36 Cu   -0.00624   -0.00009    0.01505
 37 Cu    0.01455   -0.01727   -0.09738
 38 Cu    0.00157    0.00129    0.04236
 39 Cu    0.00305    0.00041    0.04601
 40 Cu   -0.00502   -0.00862   -0.04976
 41 Cu    0.00956   -0.01352   -0.03473
 42 Cu    0.01137   -0.01072   -0.03030
 43 Cu    0.00103    0.00297    0.00173
 44 Cu    0.00038   -0.00086    0.00769
 45 Cu    0.00085    0.00398    0.01905
 46 Cu   -0.00146   -0.00043    0.01248
 47 Cu   -0.00022    0.00452    0.02084
 48 H     0.00449   -0.06955   -0.05936
 49 H     0.02004   -0.03037    0.55761
 50 H    -0.23689   -0.06917    0.05468
 51 H     0.01568   -0.02222    0.00149
 52 H     0.01249   -0.01525   -0.01375
 53 H     0.03056    0.02615   -0.00422
 54 H     0.01097    0.00931   -0.01625
 55 H     0.04669   -0.02711   -0.04907
 56 H     0.06658    0.01266   -0.03696
 57 H    -0.00619    0.01547   -0.00375
 58 H    -0.00256    0.00634   -0.01533
 59 H     0.01512    0.00331   -0.02165
 60 H     0.01983    0.02248    0.00266
 61 H     0.00733    0.01517   -0.00373
 62 H    -0.01425    0.01635   -0.00977
 63 H     0.01616   -0.00388   -0.01807
 64 H     0.00853    0.00616   -0.00668
 65 H     0.00730   -0.00542   -0.00397
 66 O    -0.07360   -0.07317   -0.06861
 67 O     0.01966   -0.03437    0.01660
 68 O    -0.03447    0.02827   -0.00195
 69 O     0.10359    0.05224   -0.08266
 70 O    -0.00829    0.00514    0.00100
 71 O     0.00946    0.03426    0.00492
 72 O     0.01511    0.00605    0.00285
 73 O     0.00717   -0.00612   -0.00399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161861    1.465430   14.191166    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447691    3.684208   14.190068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736506    1.466016   14.200848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021491    3.684314   14.203057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301562    4.402902   16.334338    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018892    2.185732   16.330123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729553    4.414818   16.289001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445588    2.183297   16.306229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734192    5.917805   14.198487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019767    8.136838   14.199925    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301011    5.905896   14.204530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583473    8.142575   14.190759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588528    6.638868   16.290511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298077    8.857709   16.321736    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019590    6.636920   16.319375    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300078    1.457528   14.199760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584420    3.689648   14.189089    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160324    4.413474   16.279873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583028    2.189376   16.291034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163603    5.915747   14.189442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447662    8.137798   14.189385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728208    8.864162   16.290951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442526    6.636590   16.309006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157848    8.864707   16.280463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343620    1.741916   19.489174    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299867    2.610814   18.257502    ( 0.0000,  0.0000,  0.0000)
  50 H      6.446591    2.426687   19.906779    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043995    4.558918   19.661818    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205384    4.425347   18.582040    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779890    4.024846   19.604419    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410498    4.945923   18.511088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858956    1.482036   20.259930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769799    3.083471   20.291252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353301    6.195146   19.668172    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352799    7.082735   18.553202    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104366    6.819072   20.089014    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048774    9.030281   19.671502    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202471    8.961258   18.575057    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786368    8.481628   19.694437    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405550    9.309016   18.509163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670194    5.882258   20.056611    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599081    7.601139   20.068783    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459344    2.576513   19.334488    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056782    4.483323   19.587703    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331928    0.416007   19.529940    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354220    2.302567   20.591462    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478209    7.029621   19.565892    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058239    8.936145   19.584714    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343132    4.855496   19.527467    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101861    6.751104   20.446862    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:19  -5.63   +inf  -269.787086    2             
iter:   2  00:29:24  -5.91  -3.99  -269.786781    2             
iter:   3  00:30:29  -6.74  -4.03  -269.786596    2             
iter:   4  00:31:35  -6.49  -4.78  -269.786550    2             
iter:   5  00:32:40  -6.88  -5.02  -269.786565    2             
iter:   6  00:33:45  -8.00  -5.15  -269.786572    2             

Converged after 6 iterations.

Dipole moment: (46.138301, -8.809707, 0.805071) |e|*Ang

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

Kinetic:       -620.237553
Potential:     +464.506577
External:        +0.000000
XC:            -124.729880
Entropy (-ST):   -0.521890
Local:          +10.935229
--------------------------
Free energy:   -270.047517
Extrapolated:  -269.786572

Fermi level: -1.65943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94171    0.23597
  0   296     -1.92234    0.23318
  0   297     -1.76406    0.18502
  0   298     -1.38196    0.01468

  1   295     -1.98353    0.24059
  1   296     -1.95841    0.23803
  1   297     -1.88304    0.22586
  1   298     -1.75336    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00066    0.03631
  1 Cu    0.00110    0.00073    0.04277
  2 Cu    0.00187    0.00108    0.04458
  3 Cu    0.00151    0.00114    0.04573
  4 Cu    0.01060   -0.01370   -0.02705
  5 Cu    0.01228   -0.00725   -0.02415
  6 Cu   -0.01191   -0.02053   -0.02466
  7 Cu   -0.00510   -0.01688   -0.01485
  8 Cu    0.01193   -0.00701   -0.01324
  9 Cu    0.00321    0.00190    0.00493
 10 Cu   -0.00435   -0.00154    0.00122
 11 Cu   -0.00442    0.00198   -0.00014
 12 Cu   -0.00661    0.00981   -0.01140
 13 Cu    0.00145    0.00412    0.00010
 14 Cu    0.00144   -0.00197    0.01952
 15 Cu   -0.00898    0.00120    0.01500
 16 Cu   -0.00103   -0.00063    0.04907
 17 Cu   -0.00010    0.00140    0.03793
 18 Cu    0.00138    0.00157    0.03744
 19 Cu   -0.00164    0.00058    0.04673
 20 Cu   -0.00868   -0.02681   -0.01855
 21 Cu   -0.00030   -0.01540   -0.00484
 22 Cu   -0.01175   -0.00096   -0.03751
 23 Cu   -0.00045   -0.00146    0.00601
 24 Cu   -0.00132   -0.00079    0.00516
 25 Cu   -0.00132    0.00851   -0.00316
 26 Cu    0.00058   -0.00300    0.00534
 27 Cu   -0.00070   -0.00004    0.01562
 28 Cu   -0.00012    0.00883    0.01809
 29 Cu   -0.00140    0.00512    0.01094
 30 Cu   -0.00120    0.00078    0.04895
 31 Cu   -0.00134    0.00054    0.03658
 32 Cu   -0.00738   -0.00627   -0.03776
 33 Cu   -0.00092   -0.00987   -0.05482
 34 Cu   -0.00738   -0.00324   -0.00519
 35 Cu   -0.00078    0.00613    0.00229
 36 Cu   -0.00611    0.00001    0.01535
 37 Cu    0.01451   -0.01755   -0.09736
 38 Cu    0.00157    0.00129    0.04396
 39 Cu    0.00303    0.00041    0.04747
 40 Cu   -0.00501   -0.00868   -0.04856
 41 Cu    0.00955   -0.01364   -0.03345
 42 Cu    0.01138   -0.01068   -0.02904
 43 Cu    0.00103    0.00297    0.00193
 44 Cu    0.00038   -0.00080    0.00784
 45 Cu    0.00086    0.00405    0.01860
 46 Cu   -0.00141   -0.00056    0.01248
 47 Cu   -0.00032    0.00456    0.02087
 48 H     0.00498   -0.07015   -0.05937
 49 H     0.02011   -0.03046    0.55787
 50 H    -0.23650   -0.07093    0.05358
 51 H     0.02009   -0.02286    0.00084
 52 H     0.01321   -0.01599   -0.01701
 53 H     0.03170    0.02747   -0.00455
 54 H     0.01141    0.00960   -0.01856
 55 H     0.04093   -0.03874   -0.05332
 56 H     0.07224    0.00429   -0.03363
 57 H    -0.00725    0.01740   -0.00422
 58 H    -0.00292    0.00653   -0.01740
 59 H     0.01504    0.00407   -0.02185
 60 H     0.01735    0.02289    0.00271
 61 H     0.00738    0.01552   -0.00358
 62 H    -0.01271    0.01880   -0.01038
 63 H     0.01636   -0.00381   -0.01935
 64 H     0.00940    0.00831   -0.00598
 65 H     0.00661   -0.00388   -0.00492
 66 O    -0.07476   -0.07274   -0.06704
 67 O     0.01519   -0.03490    0.01921
 68 O    -0.03666    0.02596   -0.00042
 69 O     0.10219    0.07217   -0.07808
 70 O    -0.00657    0.00369    0.00279
 71 O     0.01252    0.03657    0.00439
 72 O     0.01572    0.00423    0.00433
 73 O     0.00748   -0.00905   -0.00426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161864    1.465426   14.191200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447705    3.684193   14.190101    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736520    1.466005   14.200878    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021495    3.684300   14.203093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301600    4.402864   16.334401    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018921    2.185710   16.330142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729574    4.414800   16.289030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445597    2.183273   16.306229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734197    5.917785   14.198523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019774    8.136829   14.199948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301021    5.905874   14.204550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583488    8.142575   14.190772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588543    6.638841   16.290526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298102    8.857693   16.321741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019619    6.636887   16.319392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300097    1.457526   14.199787    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584435    3.689630   14.189108    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160328    4.413449   16.279910    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583037    2.189399   16.291151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163616    5.915727   14.189462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447676    8.137789   14.189416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728224    8.864134   16.290968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442535    6.636565   16.309036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157858    8.864688   16.280471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343760    1.742004   19.489064    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299736    2.611023   18.257413    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447005    2.426661   19.906974    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044151    4.558771   19.661831    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205693    4.424903   18.582123    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780075    4.024911   19.604377    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410705    4.946084   18.511110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858868    1.481749   20.260309    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770062    3.083153   20.291855    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353316    6.195212   19.668171    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352849    7.082783   18.553157    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104351    6.819060   20.088987    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048934    9.030366   19.671502    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202774    8.961794   18.575231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786441    8.481727   19.694421    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405754    9.308959   18.509114    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670247    5.882218   20.056612    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599096    7.601163   20.068762    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459422    2.576657   19.334478    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057004    4.483090   19.587885    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332027    0.416012   19.529908    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354400    2.302839   20.591847    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478222    7.029643   19.565879    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058282    8.936235   19.584736    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343295    4.855570   19.527501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101843    6.751054   20.446834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:36  -5.49   +inf  -269.786987    2             
iter:   2  00:36:41  -5.70  -3.85  -269.786913    2             
iter:   3  00:37:46  -6.48  -3.94  -269.786459    2             
iter:   4  00:38:52  -6.11  -4.66  -269.786438    2             
iter:   5  00:39:57  -6.93  -5.02  -269.786450    2             
iter:   6  00:41:02  -7.73  -4.88  -269.786434    2             

Converged after 6 iterations.

Dipole moment: (46.138857, -8.826421, 0.805159) |e|*Ang

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

Kinetic:       -620.270050
Potential:     +464.534455
External:        +0.000000
XC:            -124.724336
Entropy (-ST):   -0.521906
Local:          +10.934451
--------------------------
Free energy:   -270.047387
Extrapolated:  -269.786434

Fermi level: -1.65983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94218    0.23598
  0   296     -1.92273    0.23318
  0   297     -1.76445    0.18501
  0   298     -1.38233    0.01467

  1   295     -1.98397    0.24059
  1   296     -1.95881    0.23803
  1   297     -1.88323    0.22582
  1   298     -1.75376    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00070    0.03516
  1 Cu    0.00107    0.00072    0.04165
  2 Cu    0.00192    0.00104    0.04342
  3 Cu    0.00151    0.00112    0.04463
  4 Cu    0.01061   -0.01372   -0.02799
  5 Cu    0.01227   -0.00724   -0.02505
  6 Cu   -0.01189   -0.02049   -0.02554
  7 Cu   -0.00512   -0.01688   -0.01574
  8 Cu    0.01184   -0.00700   -0.01383
  9 Cu    0.00318    0.00194    0.00433
 10 Cu   -0.00432   -0.00153    0.00047
 11 Cu   -0.00435    0.00201   -0.00076
 12 Cu   -0.00701    0.00986   -0.01110
 13 Cu    0.00132    0.00410    0.00102
 14 Cu    0.00141   -0.00204    0.02100
 15 Cu   -0.00882    0.00132    0.01570
 16 Cu   -0.00102   -0.00060    0.04796
 17 Cu   -0.00011    0.00138    0.03675
 18 Cu    0.00138    0.00158    0.03623
 19 Cu   -0.00165    0.00058    0.04551
 20 Cu   -0.00869   -0.02682   -0.01943
 21 Cu   -0.00026   -0.01538   -0.00571
 22 Cu   -0.01177   -0.00096   -0.03841
 23 Cu   -0.00042   -0.00138    0.00544
 24 Cu   -0.00124   -0.00084    0.00444
 25 Cu   -0.00132    0.00854   -0.00378
 26 Cu    0.00052   -0.00305    0.00469
 27 Cu   -0.00072    0.00016    0.01595
 28 Cu   -0.00006    0.00890    0.01875
 29 Cu   -0.00138    0.00501    0.01126
 30 Cu   -0.00123    0.00074    0.04779
 31 Cu   -0.00132    0.00055    0.03549
 32 Cu   -0.00735   -0.00624   -0.03869
 33 Cu   -0.00091   -0.00988   -0.05573
 34 Cu   -0.00734   -0.00327   -0.00576
 35 Cu   -0.00083    0.00616    0.00165
 36 Cu   -0.00571    0.00009    0.01589
 37 Cu    0.01446   -0.01800   -0.09679
 38 Cu    0.00156    0.00131    0.04280
 39 Cu    0.00305    0.00040    0.04632
 40 Cu   -0.00500   -0.00867   -0.04941
 41 Cu    0.00957   -0.01362   -0.03433
 42 Cu    0.01138   -0.01068   -0.02993
 43 Cu    0.00099    0.00302    0.00135
 44 Cu    0.00035   -0.00088    0.00708
 45 Cu    0.00098    0.00430    0.01841
 46 Cu   -0.00141   -0.00085    0.01278
 47 Cu   -0.00055    0.00470    0.02121
 48 H     0.00419   -0.06885   -0.05990
 49 H     0.02022   -0.03074    0.55875
 50 H    -0.23743   -0.06921    0.05261
 51 H     0.02308   -0.02294    0.00073
 52 H     0.01223   -0.01554   -0.01227
 53 H     0.03161    0.02748   -0.00447
 54 H     0.01147    0.00937   -0.01762
 55 H     0.05042   -0.02254   -0.04766
 56 H     0.06391    0.01743   -0.03823
 57 H    -0.00682    0.01686   -0.00401
 58 H    -0.00287    0.00638   -0.01644
 59 H     0.01505    0.00399   -0.02176
 60 H     0.01295    0.02328    0.00279
 61 H     0.00754    0.01521   -0.00711
 62 H    -0.01383    0.01722   -0.00996
 63 H     0.01590   -0.00376   -0.01868
 64 H     0.00852    0.00681   -0.00658
 65 H     0.00724   -0.00557   -0.00468
 66 O    -0.07341   -0.07628   -0.06793
 67 O     0.00865   -0.03043    0.01423
 68 O    -0.03755    0.02711   -0.00021
 69 O     0.10295    0.05250   -0.08053
 70 O    -0.00700    0.00363    0.00306
 71 O     0.01861    0.03794    0.00905
 72 O     0.01542    0.00374    0.00405
 73 O     0.00793   -0.00690   -0.00429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161864    1.465421   14.191231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447719    3.684177   14.190126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736535    1.465991   14.200898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021505    3.684286   14.203123    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301639    4.402819   16.334476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018952    2.185684   16.330170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729598    4.414778   16.289073    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445611    2.183246   16.306233    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734207    5.917767   14.198554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019784    8.136816   14.199959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301033    5.905848   14.204565    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583504    8.142570   14.190774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588561    6.638812   16.290539    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298133    8.857676   16.321746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019650    6.636845   16.319410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300123    1.457523   14.199812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584450    3.689610   14.189122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160339    4.413419   16.279956    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583047    2.189419   16.291310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163629    5.915704   14.189477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447690    8.137775   14.189435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728243    8.864100   16.290971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442547    6.636532   16.309066    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157868    8.864667   16.280472    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343947    1.742109   19.488945    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299609    2.611295   18.257277    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447491    2.426604   19.907136    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044427    4.558582   19.661834    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206051    4.424382   18.582155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780311    4.025025   19.604317    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410966    4.946294   18.511093    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858670    1.481217   20.260639    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770450    3.082642   20.292586    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353315    6.195326   19.668165    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352896    7.082842   18.553070    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104334    6.819063   20.088955    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049053    9.030452   19.671499    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203115    8.962375   18.575411    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786562    8.481885   19.694403    ( 0.0000,  0.0000,  0.0000)
  63 H      1.405999    9.308883   18.509032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670319    5.882201   20.056628    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599101    7.601204   20.068709    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459531    2.576836   19.334447    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057111    4.482917   19.588163    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332066    0.415969   19.529927    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354636    2.303712   20.592250    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478282    7.029625   19.565931    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058395    8.936312   19.584764    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343472    4.855620   19.527595    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101828    6.750909   20.446801    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:46  -5.49   +inf  -269.786596    3             
iter:   2  00:44:52  -6.24  -4.15  -269.786346    2             
iter:   3  00:45:57  -7.01  -4.14  -269.786261    2             
iter:   4  00:47:02  -5.89  -4.56  -269.786223    2             
iter:   5  00:48:08  -6.94  -4.71  -269.786256    2             
iter:   6  00:49:13  -6.98  -4.80  -269.786229    2             
iter:   7  00:50:18  -6.99  -4.86  -269.786208    2             
iter:   8  00:51:24  -8.73  -5.29  -269.786207    2             

Converged after 8 iterations.

Dipole moment: (46.140415, -8.844787, 0.804696) |e|*Ang

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

Kinetic:       -620.215993
Potential:     +464.483752
External:        +0.000000
XC:            -124.726869
Entropy (-ST):   -0.521916
Local:          +10.933862
--------------------------
Free energy:   -270.047165
Extrapolated:  -269.786207

Fermi level: -1.66001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94230    0.23598
  0   296     -1.92292    0.23318
  0   297     -1.76464    0.18501
  0   298     -1.38250    0.01467

  1   295     -1.98416    0.24059
  1   296     -1.95897    0.23802
  1   297     -1.88353    0.22584
  1   298     -1.75394    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00111   -0.00088    0.03560
  1 Cu    0.00108    0.00073    0.04301
  2 Cu    0.00194    0.00088    0.04361
  3 Cu    0.00131    0.00110    0.04614
  4 Cu    0.01078   -0.01377   -0.02806
  5 Cu    0.01259   -0.00724   -0.02479
  6 Cu   -0.01207   -0.02051   -0.02521
  7 Cu   -0.00556   -0.01667   -0.01545
  8 Cu    0.01169   -0.00699   -0.01352
  9 Cu    0.00287    0.00198    0.00474
 10 Cu   -0.00430   -0.00161    0.00047
 11 Cu   -0.00392    0.00209   -0.00054
 12 Cu   -0.00727    0.00977   -0.01222
 13 Cu    0.00097    0.00386    0.00154
 14 Cu    0.00122   -0.00229    0.02092
 15 Cu   -0.00856    0.00120    0.01618
 16 Cu   -0.00098   -0.00052    0.04859
 17 Cu   -0.00033    0.00148    0.03613
 18 Cu    0.00136    0.00169    0.03681
 19 Cu   -0.00154    0.00073    0.04514
 20 Cu   -0.00879   -0.02688   -0.01849
 21 Cu   -0.00043   -0.01572   -0.00513
 22 Cu   -0.01165   -0.00128   -0.03759
 23 Cu   -0.00031   -0.00113    0.00599
 24 Cu   -0.00092   -0.00114    0.00507
 25 Cu   -0.00111    0.00871   -0.00299
 26 Cu    0.00033   -0.00345    0.00541
 27 Cu   -0.00056    0.00036    0.01493
 28 Cu   -0.00023    0.00886    0.01839
 29 Cu   -0.00155    0.00531    0.01015
 30 Cu   -0.00121    0.00046    0.04814
 31 Cu   -0.00111    0.00064    0.03584
 32 Cu   -0.00718   -0.00593   -0.03805
 33 Cu   -0.00088   -0.00988   -0.05544
 34 Cu   -0.00719   -0.00326   -0.00540
 35 Cu   -0.00096    0.00631    0.00220
 36 Cu   -0.00528    0.00004    0.01523
 37 Cu    0.01454   -0.01831   -0.09778
 38 Cu    0.00153    0.00132    0.04293
 39 Cu    0.00314    0.00053    0.04688
 40 Cu   -0.00487   -0.00845   -0.04873
 41 Cu    0.00957   -0.01328   -0.03383
 42 Cu    0.01146   -0.01117   -0.02967
 43 Cu    0.00066    0.00328    0.00202
 44 Cu    0.00022   -0.00120    0.00738
 45 Cu    0.00102    0.00461    0.01894
 46 Cu   -0.00141   -0.00069    0.01219
 47 Cu   -0.00037    0.00483    0.02108
 48 H     0.00279   -0.06650   -0.06100
 49 H     0.02063   -0.03137    0.56025
 50 H    -0.23916   -0.06485    0.05157
 51 H     0.01820   -0.02194    0.00100
 52 H     0.00986   -0.01409   -0.00142
 53 H     0.02970    0.02528   -0.00424
 54 H     0.01106    0.00864   -0.01286
 55 H     0.07293    0.01581   -0.03296
 56 H     0.04281    0.04825   -0.05047
 57 H    -0.00437    0.01308   -0.00339
 58 H    -0.00228    0.00598   -0.01175
 59 H     0.01514    0.00325   -0.02148
 60 H     0.01183    0.02345    0.00261
 61 H     0.00761    0.01454   -0.01138
 62 H    -0.01785    0.01093   -0.00871
 63 H     0.01508   -0.00366   -0.01552
 64 H     0.00603    0.00228   -0.00868
 65 H     0.00922   -0.00995   -0.00316
 66 O    -0.07035   -0.08204   -0.06923
 67 O     0.01228   -0.02717   -0.00075
 68 O    -0.03238    0.03420   -0.00542
 69 O     0.10307   -0.03024   -0.08734
 70 O    -0.01103    0.00786   -0.00251
 71 O     0.02127    0.03946    0.01560
 72 O     0.01594    0.00699   -0.00134
 73 O     0.00866    0.00309   -0.00410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161863    1.465421   14.191231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447719    3.684177   14.190126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736536    1.465990   14.200896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021508    3.684286   14.203122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301639    4.402817   16.334476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018951    2.185683   16.330172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729598    4.414777   16.289075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445612    2.183245   16.306234    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734208    5.917768   14.198554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019786    8.136815   14.199958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301034    5.905847   14.204566    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583504    8.142568   14.190774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588563    6.638812   16.290536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298134    8.857676   16.321745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019650    6.636844   16.319407    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300125    1.457523   14.199812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584450    3.689610   14.189122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160342    4.413418   16.279955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583047    2.189418   16.291315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163628    5.915704   14.189478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447689    8.137774   14.189434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728243    8.864100   16.290969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442548    6.636531   16.309064    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157868    8.864667   16.280471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343953    1.742119   19.488941    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299612    2.611306   18.257269    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447500    2.426610   19.907126    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044434    4.558578   19.661833    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206052    4.424373   18.582175    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780314    4.025028   19.604315    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410975    4.946302   18.511099    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858713    1.481280   20.260669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770413    3.082694   20.292572    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353319    6.195324   19.668166    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352897    7.082843   18.553076    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104334    6.819064   20.088955    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049042    9.030452   19.671498    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203120    8.962379   18.575401    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786559    8.481878   19.694407    ( 0.0000,  0.0000,  0.0000)
  63 H      1.406004    9.308879   18.509035    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670315    5.882193   20.056625    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599105    7.601194   20.068708    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459546    2.576827   19.334441    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057100    4.482937   19.588139    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332070    0.415979   19.529921    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354645    2.303593   20.592233    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478279    7.029629   19.565928    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058415    8.936314   19.584781    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343476    4.855624   19.527591    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101831    6.750919   20.446800    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:08  -6.27   +inf  -269.786296    2             
iter:   2  00:54:13  -6.72  -4.40  -269.786290    2             
iter:   3  00:55:18  -7.47  -4.46  -269.786229    2             

Converged after 3 iterations.

Dipole moment: (46.140547, -8.844409, 0.804702) |e|*Ang

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

Kinetic:       -620.196947
Potential:     +464.467348
External:        +0.000000
XC:            -124.729129
Entropy (-ST):   -0.521900
Local:          +10.933450
--------------------------
Free energy:   -270.047179
Extrapolated:  -269.786229

Fermi level: -1.66002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94225    0.23597
  0   296     -1.92292    0.23318
  0   297     -1.76464    0.18501
  0   298     -1.38254    0.01468

  1   295     -1.98413    0.24059
  1   296     -1.95899    0.23803
  1   297     -1.88352    0.22584
  1   298     -1.75396    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00121   -0.00044    0.03535
  1 Cu    0.00109    0.00076    0.04130
  2 Cu    0.00185    0.00118    0.04384
  3 Cu    0.00168    0.00119    0.04426
  4 Cu    0.01057   -0.01360   -0.02754
  5 Cu    0.01211   -0.00726   -0.02481
  6 Cu   -0.01187   -0.02049   -0.02549
  7 Cu   -0.00480   -0.01698   -0.01562
  8 Cu    0.01207   -0.00697   -0.01328
  9 Cu    0.00338    0.00182    0.00471
 10 Cu   -0.00435   -0.00141    0.00116
 11 Cu   -0.00463    0.00186   -0.00031
 12 Cu   -0.00629    0.01033   -0.01244
 13 Cu    0.00103    0.00378   -0.00133
 14 Cu    0.00149   -0.00224    0.01778
 15 Cu   -0.00893    0.00068    0.01406
 16 Cu   -0.00109   -0.00081    0.04813
 17 Cu    0.00002    0.00131    0.03765
 18 Cu    0.00143    0.00140    0.03650
 19 Cu   -0.00169    0.00046    0.04635
 20 Cu   -0.00860   -0.02686   -0.01961
 21 Cu   -0.00027   -0.01528   -0.00564
 22 Cu   -0.01176   -0.00081   -0.03860
 23 Cu   -0.00049   -0.00163    0.00548
 24 Cu   -0.00141   -0.00064    0.00485
 25 Cu   -0.00134    0.00837   -0.00338
 26 Cu    0.00065   -0.00294    0.00506
 27 Cu   -0.00066    0.00002    0.01592
 28 Cu   -0.00019    0.00814    0.01749
 29 Cu   -0.00077    0.00547    0.01014
 30 Cu   -0.00121    0.00104    0.04826
 31 Cu   -0.00150    0.00052    0.03567
 32 Cu   -0.00745   -0.00640   -0.03875
 33 Cu   -0.00086   -0.00987   -0.05550
 34 Cu   -0.00748   -0.00325   -0.00535
 35 Cu   -0.00067    0.00607    0.00233
 36 Cu   -0.00635    0.00036    0.01445
 37 Cu    0.01489   -0.01770   -0.09948
 38 Cu    0.00159    0.00125    0.04324
 39 Cu    0.00297    0.00030    0.04668
 40 Cu   -0.00505   -0.00888   -0.04942
 41 Cu    0.00957   -0.01394   -0.03423
 42 Cu    0.01143   -0.01049   -0.02958
 43 Cu    0.00119    0.00281    0.00178
 44 Cu    0.00045   -0.00068    0.00767
 45 Cu    0.00068    0.00422    0.01813
 46 Cu   -0.00196   -0.00013    0.01178
 47 Cu    0.00003    0.00420    0.02080
 48 H     0.00287   -0.06675   -0.06085
 49 H     0.02102   -0.03160    0.56055
 50 H    -0.23928   -0.06505    0.05110
 51 H     0.01673   -0.02137    0.00091
 52 H     0.00949   -0.01283   -0.00279
 53 H     0.02906    0.02514   -0.00429
 54 H     0.01037    0.00841   -0.01313
 55 H     0.07083    0.01129   -0.03497
 56 H     0.04361    0.04588   -0.05162
 57 H    -0.00453    0.01300   -0.00355
 58 H    -0.00237    0.00581   -0.01202
 59 H     0.01511    0.00321   -0.02131
 60 H     0.01298    0.02301    0.00237
 61 H     0.00649    0.01286   -0.01046
 62 H    -0.01746    0.01115   -0.00897
 63 H     0.01475   -0.00361   -0.01548
 64 H     0.00605    0.00273   -0.00862
 65 H     0.00911   -0.00990   -0.00308
 66 O    -0.06990   -0.08029   -0.06820
 67 O     0.01517   -0.02922    0.00036
 68 O    -0.03063    0.03539   -0.00625
 69 O     0.10330   -0.04560   -0.08925
 70 O    -0.01115    0.00842   -0.00347
 71 O     0.01904    0.03541    0.01577
 72 O     0.01555    0.00778   -0.00141
 73 O     0.00849    0.00308   -0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161862    1.465420   14.191232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447718    3.684176   14.190125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736536    1.465990   14.200894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021510    3.684286   14.203121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301640    4.402816   16.334473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018949    2.185680   16.330168    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729598    4.414775   16.289069    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445614    2.183242   16.306232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734209    5.917768   14.198552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019787    8.136813   14.199956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301035    5.905846   14.204567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583504    8.142566   14.190772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588564    6.638811   16.290532    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298135    8.857673   16.321739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019652    6.636843   16.319401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300128    1.457523   14.199813    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584450    3.689609   14.189123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160343    4.413417   16.279952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583049    2.189417   16.291320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163628    5.915703   14.189479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447689    8.137772   14.189432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728243    8.864099   16.290964    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442548    6.636530   16.309060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157870    8.864666   16.280466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343963    1.742139   19.488933    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299621    2.611327   18.257256    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447516    2.426623   19.907105    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044443    4.558570   19.661831    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206052    4.424360   18.582211    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780320    4.025033   19.604309    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410990    4.946315   18.511110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858791    1.481392   20.260721    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770342    3.082790   20.292539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353327    6.195320   19.668168    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352899    7.082844   18.553086    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104334    6.819065   20.088956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049024    9.030450   19.671496    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203128    8.962381   18.575383    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786555    8.481865   19.694413    ( 0.0000,  0.0000,  0.0000)
  63 H      1.406013    9.308872   18.509043    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670309    5.882177   20.056620    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599112    7.601176   20.068705    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459575    2.576815   19.334430    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057087    4.482971   19.588095    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332083    0.416003   19.529909    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354663    2.303315   20.592194    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478273    7.029639   19.565918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058448    8.936305   19.584816    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343482    4.855636   19.527583    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101836    6.750938   20.446801    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:17  -5.27   +inf  -269.786656    2             
iter:   2  01:00:23  -6.64  -4.42  -269.786380    2             
iter:   3  01:01:28  -6.62  -4.56  -269.786293    2             
iter:   4  01:02:33  -6.20  -4.71  -269.786216    2             
iter:   5  01:03:39  -6.99  -5.12  -269.786210    2             
iter:   6  01:04:44  -7.62  -5.55  -269.786216    2             

Converged after 6 iterations.

Dipole moment: (46.140816, -8.843046, 0.804757) |e|*Ang

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

Kinetic:       -620.206765
Potential:     +464.476850
External:        +0.000000
XC:            -124.728785
Entropy (-ST):   -0.521908
Local:          +10.933438
--------------------------
Free energy:   -270.047170
Extrapolated:  -269.786216

Fermi level: -1.66002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94230    0.23597
  0   296     -1.92291    0.23318
  0   297     -1.76464    0.18501
  0   298     -1.38252    0.01467

  1   295     -1.98415    0.24059
  1   296     -1.95899    0.23803
  1   297     -1.88351    0.22584
  1   298     -1.75395    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00067    0.03531
  1 Cu    0.00107    0.00074    0.04191
  2 Cu    0.00191    0.00107    0.04358
  3 Cu    0.00149    0.00113    0.04485
  4 Cu    0.01064   -0.01373   -0.02781
  5 Cu    0.01231   -0.00723   -0.02482
  6 Cu   -0.01191   -0.02053   -0.02538
  7 Cu   -0.00514   -0.01683   -0.01556
  8 Cu    0.01192   -0.00698   -0.01329
  9 Cu    0.00316    0.00187    0.00479
 10 Cu   -0.00433   -0.00150    0.00092
 11 Cu   -0.00430    0.00194   -0.00038
 12 Cu   -0.00677    0.00998   -0.01186
 13 Cu    0.00103    0.00390    0.00040
 14 Cu    0.00132   -0.00231    0.01916
 15 Cu   -0.00874    0.00106    0.01537
 16 Cu   -0.00101   -0.00063    0.04809
 17 Cu   -0.00014    0.00139    0.03681
 18 Cu    0.00138    0.00155    0.03647
 19 Cu   -0.00163    0.00059    0.04561
 20 Cu   -0.00869   -0.02686   -0.01915
 21 Cu   -0.00030   -0.01549   -0.00546
 22 Cu   -0.01173   -0.00105   -0.03820
 23 Cu   -0.00043   -0.00143    0.00583
 24 Cu   -0.00120   -0.00085    0.00502
 25 Cu   -0.00118    0.00851   -0.00317
 26 Cu    0.00055   -0.00318    0.00528
 27 Cu   -0.00058    0.00012    0.01575
 28 Cu   -0.00018    0.00856    0.01834
 29 Cu   -0.00118    0.00528    0.01052
 30 Cu   -0.00122    0.00075    0.04798
 31 Cu   -0.00130    0.00058    0.03564
 32 Cu   -0.00732   -0.00616   -0.03848
 33 Cu   -0.00088   -0.00990   -0.05551
 34 Cu   -0.00737   -0.00326   -0.00532
 35 Cu   -0.00077    0.00618    0.00231
 36 Cu   -0.00576    0.00019    0.01509
 37 Cu    0.01468   -0.01793   -0.09829
 38 Cu    0.00156    0.00127    0.04294
 39 Cu    0.00305    0.00042    0.04645
 40 Cu   -0.00497   -0.00868   -0.04915
 41 Cu    0.00958   -0.01359   -0.03410
 42 Cu    0.01141   -0.01080   -0.02965
 43 Cu    0.00096    0.00298    0.00194
 44 Cu    0.00035   -0.00089    0.00767
 45 Cu    0.00090    0.00442    0.01911
 46 Cu   -0.00165   -0.00056    0.01230
 47 Cu   -0.00020    0.00449    0.02127
 48 H     0.00336   -0.06774   -0.06075
 49 H     0.02107   -0.03175    0.56043
 50 H    -0.23931   -0.06584    0.05118
 51 H     0.01584   -0.02136    0.00095
 52 H     0.00989   -0.01310   -0.00559
 53 H     0.02918    0.02530   -0.00434
 54 H     0.01039    0.00844   -0.01381
 55 H     0.06465    0.00101   -0.03947
 56 H     0.05061    0.03679   -0.04793
 57 H    -0.00487    0.01360   -0.00360
 58 H    -0.00247    0.00592   -0.01268
 59 H     0.01518    0.00332   -0.02138
 60 H     0.01471    0.02278    0.00226
 61 H     0.00631    0.01282   -0.00868
 62 H    -0.01667    0.01239   -0.00920
 63 H     0.01482   -0.00358   -0.01615
 64 H     0.00666    0.00385   -0.00813
 65 H     0.00853   -0.00875   -0.00357
 66 O    -0.07140   -0.07880   -0.06900
 67 O     0.01645   -0.03007    0.00481
 68 O    -0.03231    0.03291   -0.00509
 69 O     0.10340   -0.01139   -0.08653
 70 O    -0.01034    0.00759   -0.00225
 71 O     0.01637    0.03604    0.01200
 72 O     0.01557    0.00734   -0.00041
 73 O     0.00842    0.00019   -0.00385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161860    1.465420   14.191233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447718    3.684174   14.190124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736537    1.465989   14.200891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021514    3.684285   14.203119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301643    4.402814   16.334471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018948    2.185675   16.330164    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729599    4.414772   16.289060    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445617    2.183238   16.306228    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734211    5.917768   14.198551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019790    8.136810   14.199954    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301038    5.905843   14.204568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583505    8.142562   14.190770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588567    6.638809   16.290528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298136    8.857669   16.321733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019655    6.636840   16.319392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300132    1.457523   14.199815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584451    3.689607   14.189125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160346    4.413415   16.279949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583051    2.189416   16.291329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163627    5.915701   14.189481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447689    8.137770   14.189428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728243    8.864098   16.290958    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442548    6.636529   16.309054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157873    8.864663   16.280461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343982    1.742165   19.488922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299634    2.611358   18.257234    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447542    2.426640   19.907072    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044452    4.558560   19.661828    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206054    4.424340   18.582255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780327    4.025042   19.604300    ( 0.0000,  0.0000,  0.0000)
  54 H      1.411013    4.946337   18.511125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858887    1.481521   20.260783    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770259    3.082903   20.292501    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353337    6.195316   19.668171    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352902    7.082845   18.553100    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104333    6.819067   20.088956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049004    9.030446   19.671491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203138    8.962382   18.575362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786553    8.481849   19.694422    ( 0.0000,  0.0000,  0.0000)
  63 H      1.406027    9.308860   18.509052    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670300    5.882158   20.056613    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599120    7.601152   20.068699    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459616    2.576805   19.334414    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057075    4.483018   19.588044    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332099    0.416034   19.529892    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354691    2.302980   20.592140    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478266    7.029652   19.565906    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058487    8.936287   19.584858    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343490    4.855653   19.527573    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101843    6.750957   20.446802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:28  -5.85   +inf  -269.786309    2             
iter:   2  01:07:33  -7.13  -4.60  -269.786254    2             
iter:   3  01:08:38  -7.36  -4.69  -269.786217    2             
iter:   4  01:09:44  -6.25  -4.94  -269.786200    2             
iter:   5  01:10:49  -7.46  -5.30  -269.786193    2             

Converged after 5 iterations.

Dipole moment: (46.141236, -8.840602, 0.804780) |e|*Ang

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

Kinetic:       -620.206974
Potential:     +464.477560
External:        +0.000000
XC:            -124.729406
Entropy (-ST):   -0.521911
Local:          +10.933582
--------------------------
Free energy:   -270.047148
Extrapolated:  -269.786193

Fermi level: -1.65993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.94219    0.23597
  0   296     -1.92282    0.23318
  0   297     -1.76455    0.18501
  0   298     -1.38243    0.01467

  1   295     -1.98407    0.24059
  1   296     -1.95888    0.23802
  1   297     -1.88344    0.22584
  1   298     -1.75386    0.17974


No gap

Forces in eV/Ang:
  0 Cu    0.00113   -0.00090    0.03561
  1 Cu    0.00108    0.00075    0.04299
  2 Cu    0.00194    0.00088    0.04369
  3 Cu    0.00132    0.00112    0.04608
  4 Cu    0.01074   -0.01373   -0.02812
  5 Cu    0.01256   -0.00725   -0.02487
  6 Cu   -0.01202   -0.02050   -0.02535
  7 Cu   -0.00551   -0.01671   -0.01554
  8 Cu    0.01180   -0.00703   -0.01344
  9 Cu    0.00295    0.00197    0.00471
 10 Cu   -0.00428   -0.00163    0.00061
 11 Cu   -0.00402    0.00206   -0.00055
 12 Cu   -0.00694    0.00972   -0.01221
 13 Cu    0.00099    0.00393    0.00089
 14 Cu    0.00121   -0.00246    0.01951
 15 Cu   -0.00862    0.00119    0.01588
 16 Cu   -0.00098   -0.00049    0.04860
 17 Cu   -0.00031    0.00146    0.03629
 18 Cu    0.00137    0.00170    0.03685
 19 Cu   -0.00155    0.00070    0.04527
 20 Cu   -0.00878   -0.02691   -0.01865
 21 Cu   -0.00041   -0.01569   -0.00528
 22 Cu   -0.01166   -0.00126   -0.03779
 23 Cu   -0.00034   -0.00119    0.00595
 24 Cu   -0.00100   -0.00109    0.00508
 25 Cu   -0.00109    0.00868   -0.00306
 26 Cu    0.00040   -0.00343    0.00540
 27 Cu   -0.00050    0.00016    0.01488
 28 Cu   -0.00028    0.00873    0.01789
 29 Cu   -0.00142    0.00533    0.00982
 30 Cu   -0.00122    0.00045    0.04821
 31 Cu   -0.00113    0.00066    0.03591
 32 Cu   -0.00719   -0.00597   -0.03817
 33 Cu   -0.00089   -0.00986   -0.05558
 34 Cu   -0.00728   -0.00329   -0.00541
 35 Cu   -0.00089    0.00634    0.00218
 36 Cu   -0.00552   -0.00001    0.01500
 37 Cu    0.01460   -0.01790   -0.09846
 38 Cu    0.00153    0.00133    0.04300
 39 Cu    0.00314    0.00050    0.04690
 40 Cu   -0.00487   -0.00851   -0.04885
 41 Cu    0.00957   -0.01332   -0.03394
 42 Cu    0.01145   -0.01110   -0.02974
 43 Cu    0.00073    0.00322    0.00198
 44 Cu    0.00027   -0.00117    0.00752
 45 Cu    0.00100    0.00454    0.01910
 46 Cu   -0.00152   -0.00057    0.01204
 47 Cu   -0.00020    0.00464    0.02096
 48 H     0.00400   -0.06873   -0.06064
 49 H     0.02125   -0.03186    0.56035
 50 H    -0.23901   -0.06762    0.05101
 51 H     0.01490   -0.02129    0.00076
 52 H     0.01020   -0.01329   -0.00861
 53 H     0.02936    0.02545   -0.00444
 54 H     0.01052    0.00850   -0.01454
 55 H     0.05829   -0.01117   -0.04420
 56 H     0.05747    0.02638   -0.04454
 57 H    -0.00524    0.01423   -0.00372
 58 H    -0.00260    0.00602   -0.01343
 59 H     0.01518    0.00351   -0.02140
 60 H     0.01667    0.02256    0.00230
 61 H     0.00623    0.01275   -0.00665
 62 H    -0.01577    0.01388   -0.00949
 63 H     0.01495   -0.00344   -0.01689
 64 H     0.00718    0.00501   -0.00776
 65 H     0.00806   -0.00760   -0.00391
 66 O    -0.07209   -0.07715   -0.06860
 67 O     0.01777   -0.03157    0.00755
 68 O    -0.03267    0.03159   -0.00442
 69 O     0.10327    0.00501   -0.08562
 70 O    -0.00978    0.00731   -0.00147
 71 O     0.01412    0.03486    0.00981
 72 O     0.01552    0.00716    0.00024
 73 O     0.00842   -0.00136   -0.00378

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   771.060   771.055   0.8% |
 Symmetrize density:                         0.006     0.006   0.0% |
Forces:                                   4634.244  4634.244   4.6% |-|
Hamiltonian:                               480.889     1.631   0.0% |
 Atomic:                                    72.131     2.559   0.0% |
  XC Correction:                            69.572    69.572   0.1% |
 Calculate atomic Hamiltonians:            292.316   292.316   0.3% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.931     0.931   0.0% |
 XC 3D grid:                               113.871   113.871   0.1% |
LCAO initialization:                        84.364     0.163   0.0% |
 LCAO eigensolver:                           7.450     0.002   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.359     0.359   0.0% |
  Potential matrix:                          6.843     6.843   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              73.199    73.199   0.1% |
 Set positions (LCAO WFS):                   3.552     0.759   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.229     2.229   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.179     0.179   0.0% |
PWDescriptor:                                0.101     0.101   0.0% |
Redistribute:                                2.519     2.519   0.0% |
SCF-cycle:                               78645.668     1.812   0.0% |
 Davidson:                               70142.774 21054.362  20.7% |-------|
  Apply H:                                5705.454  5569.510   5.5% |-|
   HMM T:                                  135.943   135.943   0.1% |
  Subspace diag:                         11130.618     0.599   0.0% |
   calc_h_matrix:                         7470.845  1784.749   1.8% ||
    Apply H:                              5686.096  5551.206   5.5% |-|
     HMM T:                                134.890   134.890   0.1% |
   diagonalize:                            133.935   133.935   0.1% |
   rotate_psi:                            3525.239  3525.239   3.5% ||
  calc. matrices:                        23388.360 12107.285  11.9% |----|
   Apply H:                              11281.075 11013.490  10.8% |---|
    HMM T:                                 267.585   267.585   0.3% |
  diagonalize:                            1827.295  1827.295   1.8% ||
  rotate_psi:                             7036.685  7036.685   6.9% |--|
 Density:                                 4531.963     0.038   0.0% |
  Atomic density matrices:                  19.780    19.780   0.0% |
  Mix:                                    1807.068  1807.068   1.8% ||
  Multipole moments:                         1.354     1.354   0.0% |
  Pseudo density:                         2703.723  2703.683   2.7% ||
   Symmetrize density:                       0.040     0.040   0.0% |
 Hamiltonian:                             2831.246     9.776   0.0% |
  Atomic:                                  426.166    17.721   0.0% |
   XC Correction:                          408.445   408.445   0.4% |
  Calculate atomic Hamiltonians:          1723.746  1723.746   1.7% ||
  Communicate:                               0.177     0.177   0.0% |
  Poisson:                                   5.768     5.768   0.0% |
  XC 3D grid:                              665.613   665.613   0.7% |
 Orthonormalize:                          1137.873     0.107   0.0% |
  calc_s_matrix:                           135.858   135.858   0.1% |
  inverse-cholesky:                          6.933     6.933   0.0% |
  projections:                             737.830   737.830   0.7% |
  rotate_psi_s:                            257.146   257.146   0.3% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                   17050.876 17050.876  16.8% |------|
-------------------------------------------------------------------
Total:                                             101669.722 100.0%

Date: Fri Aug 27 01:11:20 2021
