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

User:   hhkri@x002.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    30899
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 268.66 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165988    1.481158   14.197592    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450847    3.702382   14.197372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736731    1.481028   14.201836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019195    3.703617   14.207188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307275    4.438706   16.313722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022537    2.217301   16.322543    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736819    4.441556   16.314964    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451830    2.215011   16.307825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734980    5.929840   14.201844    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022230    8.155790   14.202572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305350    5.927938   14.206904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588275    8.156780   14.200961    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592104    6.671794   16.303181    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306416    8.901990   16.312736    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021435    6.672137   16.304343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303993    1.478845   14.201007    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591259    3.705117   14.200194    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164752    4.442986   16.299384    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591834    2.218290   16.304538    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164889    5.931416   14.196648    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450592    8.153310   14.199055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735374    8.896549   16.297002    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448405    6.671396   16.312450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165269    8.897308   16.292364    ( 0.0000,  0.0000,  0.0000)
  48 H      0.181572    1.280096   20.035304    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085832    2.152893   18.985290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.894703    2.106078   20.710410    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838608    4.277266   20.009338    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782668    4.341210   18.724269    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598591    3.594434   20.049897    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003003    4.640183   18.954587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.442169    1.284815   20.650163    ( 0.0000,  0.0000,  0.0000)
  56 H      4.434452    3.045725   20.583369    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497480    5.935320   20.708200    ( 0.0000,  0.0000,  0.0000)
  58 H      6.842712    6.716820   20.959753    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795915    8.920327   20.029075    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994699    9.011809   18.987975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.696961    7.973868   20.396612    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019737    8.656073   18.952317    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675962    5.776314   20.498158    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635230    7.360237   20.518577    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318487    2.137181   19.952476    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851698    4.239142   19.929164    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115912    8.849070   19.925858    ( 0.0000,  0.0000,  0.0000)
  68 O      4.920650    2.130551   21.069956    ( 0.0000,  0.0000,  0.0000)
  69 O      0.139886    6.800451   21.058029    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821615    8.961073   19.968877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122736    4.450301   19.927100    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154978    6.578768   20.844894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:38  +0.56   +inf  -313.598852    3             
iter:   2  16:46:41  -1.44  -1.13  -302.379632    35            
iter:   3  16:47:44  -0.79  -1.17  -352.486294    39            
iter:   4  16:48:47  -0.33  -1.08  -322.956095    37            
iter:   5  16:49:50  -1.66  -1.40  -288.257473    35            
iter:   6  16:50:53  -1.75  -1.52  -274.212176    4             
iter:   7  16:51:56  -0.93  -1.67  -329.388373    38            
iter:   8  16:52:59  -0.77  -1.27  -279.348887    38            
iter:   9  16:54:02  -1.82  -1.62  -279.316164    36            
iter:  10  16:55:05  -1.43  -1.66  -272.572688    3             
iter:  11  16:56:08  -2.37  -1.71  -269.202461    3             
iter:  12  16:57:11  -2.25  -1.85  -267.023080    4             
iter:  13  16:58:14  -2.60  -2.08  -266.903627    3             
iter:  14  16:59:17  -2.47  -2.17  -266.883824    3             
iter:  15  17:00:19  -3.52  -2.21  -266.529898    4             
iter:  16  17:01:22  -3.45  -2.43  -266.286804    3             
iter:  17  17:02:26  -4.34  -2.92  -266.283553    3             
iter:  18  17:03:28  -4.14  -3.02  -266.286738    3             
iter:  19  17:04:31  -5.01  -3.04  -266.288923    3             
iter:  20  17:05:34  -4.80  -3.00  -266.280645    2             
iter:  21  17:06:37  -5.23  -3.21  -266.279434    3             
iter:  22  17:07:40  -5.16  -3.36  -266.279081    3             
iter:  23  17:08:43  -6.22  -3.73  -266.278991    2             
iter:  24  17:09:46  -5.17  -3.78  -266.280036    3             
iter:  25  17:10:49  -5.88  -3.67  -266.279076    2             
iter:  26  17:11:52  -6.48  -4.04  -266.278950    2             
iter:  27  17:12:55  -6.18  -4.10  -266.278897    2             
iter:  28  17:13:59  -6.70  -4.13  -266.278898    2             
iter:  29  17:15:01  -7.07  -4.50  -266.278882    2             
iter:  30  17:16:04  -6.94  -4.53  -266.278934    3             
iter:  31  17:17:07  -7.87  -4.77  -266.278932    2             

Converged after 31 iterations.

Dipole moment: (22.176364, -0.308395, 0.007897) |e|*Ang

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

Kinetic:       -625.961110
Potential:     +469.304988
External:        +0.000000
XC:            -120.256823
Entropy (-ST):   -0.555629
Local:          +10.911828
--------------------------
Free energy:   -266.556746
Extrapolated:  -266.278932

Fermi level: -2.31757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57324    0.23201
  0   295     -2.52219    0.22139
  0   296     -2.50067    0.21547
  0   297     -2.35425    0.14767

  1   294     -2.61728    0.23811
  1   295     -2.60087    0.23611
  1   296     -2.55420    0.22855
  1   297     -2.45480    0.19944


No gap

Forces in eV/Ang:
  0 Cu    0.00141   -0.00166    0.03793
  1 Cu    0.00284    0.00104    0.04178
  2 Cu   -0.00253   -0.00217    0.04173
  3 Cu    0.00015    0.00326    0.04505
  4 Cu    0.00933   -0.00167   -0.01118
  5 Cu    0.00632   -0.00291   -0.00480
  6 Cu   -0.00217    0.00202   -0.00005
  7 Cu   -0.00163   -0.00517    0.00315
  8 Cu    0.00477   -0.00132    0.00256
  9 Cu    0.00163    0.00946    0.00454
 10 Cu   -0.00122    0.00060   -0.00006
 11 Cu    0.00992   -0.00247   -0.01915
 12 Cu   -0.00023    0.00454    0.00327
 13 Cu   -0.00105    0.00023   -0.00520
 14 Cu   -0.02798    0.00773    0.16463
 15 Cu    0.00338    0.02911    0.01437
 16 Cu   -0.00169   -0.00058    0.04466
 17 Cu    0.00259    0.00659    0.03604
 18 Cu   -0.00057    0.00123    0.04201
 19 Cu   -0.00157    0.00420    0.04418
 20 Cu   -0.00017   -0.00954    0.00105
 21 Cu    0.00612   -0.00193    0.01017
 22 Cu   -0.00732    0.00341   -0.00427
 23 Cu   -0.00633   -0.00419    0.00514
 24 Cu    0.00120   -0.00558    0.00060
 25 Cu   -0.00659   -0.00112   -0.00328
 26 Cu   -0.00260    0.00109   -0.00517
 27 Cu    0.01689   -0.00572    0.00381
 28 Cu    0.00046   -0.00125   -0.00318
 29 Cu   -0.02084   -0.01615    0.01673
 30 Cu    0.00238    0.00029    0.04576
 31 Cu   -0.00158   -0.00180    0.03845
 32 Cu    0.00049   -0.00166    0.00330
 33 Cu   -0.00309    0.00056   -0.02464
 34 Cu   -0.00336    0.00829    0.00567
 35 Cu   -0.01096   -0.00234    0.00033
 36 Cu    0.02838    0.00394    0.00305
 37 Cu   -0.00187   -0.00369   -0.01062
 38 Cu    0.00360    0.00209    0.04326
 39 Cu    0.00015    0.00266    0.04541
 40 Cu   -0.00351    0.00349   -0.01090
 41 Cu    0.00770    0.00078   -0.00782
 42 Cu    0.00470    0.00023   -0.00843
 43 Cu    0.01326   -0.00500    0.01982
 44 Cu    0.00170    0.00261   -0.00618
 45 Cu    0.00084    0.00067   -0.00566
 46 Cu    0.00702   -0.02627    0.00344
 47 Cu   -0.00037   -0.00031   -0.00277
 48 H     0.01170   -0.01440   -0.00732
 49 H    -0.01454    0.00622   -0.18600
 50 H    -0.04117    0.02970   -0.04700
 51 H    -0.16897   -0.07231    0.56901
 52 H     0.81053   -0.56048    3.32311
 53 H    -0.00646   -0.02030   -0.00508
 54 H    -0.01407   -0.00238   -0.00308
 55 H     0.03844    0.13739   -0.00879
 56 H     0.48389   -0.98651    0.22642
 57 H     0.01404   -0.02676   -0.01378
 58 H     0.00493    0.00519    0.00040
 59 H     0.00848   -0.00654   -0.00769
 60 H    -0.00628   -0.00564   -0.00840
 61 H     0.00873    0.02517   -0.00667
 62 H     0.00126    0.00289    0.01208
 63 H     0.01618    0.02726   -0.00965
 64 H    -0.01108    0.01658   -0.00379
 65 O    -0.04027    0.00441    0.21764
 66 O    -0.44568    0.34728   -3.72808
 67 O    -0.01143    0.03649    0.01587
 68 O    -0.65880    1.12533   -0.66709
 69 O     0.00057    0.02062    0.01178
 70 O     0.00356   -0.06640    0.03550
 71 O    -0.00473    0.03470   -0.00914
 72 O    -0.00039    0.02135    0.00401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166028    1.481175   14.197461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450917    3.702492   14.197370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736719    1.481044   14.201684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019084    3.703701   14.207221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307297    4.438810   16.313435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022503    2.217259   16.322142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736604    4.441623   16.317545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451848    2.215077   16.307552    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734943    5.929733   14.201875    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022216    8.155712   14.202454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305262    5.927912   14.206740    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588250    8.156809   14.200767    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592082    6.671891   16.302844    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306407    8.902079   16.312397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021377    6.672104   16.304263    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303946    1.478947   14.200908    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591288    3.705188   14.200256    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164980    4.443082   16.299495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591834    2.218278   16.304064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164971    5.931387   14.196601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450597    8.153169   14.199034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735379    8.896499   16.296600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448437    6.671208   16.312604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165214    8.897281   16.291990    ( 0.0000,  0.0000,  0.0000)
  48 H      0.182914    1.279201   20.035149    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084733    2.152036   18.985198    ( 0.0000,  0.0000,  0.0000)
  50 H      5.894063    2.105812   20.713614    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837923    4.276157   20.014656    ( 0.0000,  0.0000,  0.0000)
  52 H      3.775238    4.345341   18.740696    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598899    3.593857   20.050230    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002553    4.640558   18.955484    ( 0.0000,  0.0000,  0.0000)
  55 H      4.443424    1.286032   20.653002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.437254    3.040101   20.582548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497060    5.934642   20.709128    ( 0.0000,  0.0000,  0.0000)
  58 H      6.841557    6.715998   20.959792    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796077    8.917733   20.029146    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994856    9.010037   18.988566    ( 0.0000,  0.0000,  0.0000)
  61 H      0.695978    7.972372   20.396975    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019235    8.653669   18.952456    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676333    5.774459   20.497441    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634862    7.358436   20.518972    ( 0.0000,  0.0000,  0.0000)
  65 O      7.319823    2.136773   19.955283    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847821    4.242236   19.889971    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115550    8.847439   19.925806    ( 0.0000,  0.0000,  0.0000)
  68 O      4.913865    2.141826   21.065174    ( 0.0000,  0.0000,  0.0000)
  69 O      0.138775    6.800364   21.058270    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821662    8.957601   19.969628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122545    4.450685   19.927713    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154995    6.576938   20.844790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:12  -3.29   +inf  -266.617479    4             
iter:   2  17:22:14  -3.55  -2.72  -266.574984    3             
iter:   3  17:23:17  -4.17  -2.78  -266.525998    3             
iter:   4  17:24:20  -4.05  -3.19  -266.502570    4             
iter:   5  17:25:23  -4.49  -3.26  -266.497319    3             
iter:   6  17:26:27  -4.80  -3.36  -266.495070    2             
iter:   7  17:27:29  -4.88  -3.63  -266.496042    2             
iter:   8  17:28:32  -5.82  -3.56  -266.495067    2             
iter:   9  17:29:35  -5.13  -3.70  -266.494240    3             
iter:  10  17:30:39  -6.16  -3.89  -266.494098    2             
iter:  11  17:31:42  -6.22  -4.15  -266.494021    3             
iter:  12  17:32:45  -6.37  -4.06  -266.494094    2             
iter:  13  17:33:48  -6.47  -4.34  -266.494032    2             
iter:  14  17:34:51  -6.80  -4.45  -266.494104    2             
iter:  15  17:35:54  -7.52  -4.72  -266.494098    1             

Converged after 15 iterations.

Dipole moment: (22.251129, 0.126974, 0.068904) |e|*Ang

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

Kinetic:       -625.751380
Potential:     +469.109748
External:        +0.000000
XC:            -120.509723
Entropy (-ST):   -0.555012
Local:          +10.934764
--------------------------
Free energy:   -266.771604
Extrapolated:  -266.494098

Fermi level: -2.26781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52051    0.23150
  0   295     -2.47473    0.22197
  0   296     -2.45186    0.21575
  0   297     -2.30499    0.14797

  1   294     -2.56707    0.23806
  1   295     -2.55143    0.23615
  1   296     -2.50466    0.22860
  1   297     -2.40576    0.19973


No gap

Forces in eV/Ang:
  0 Cu    0.00170   -0.00187    0.03985
  1 Cu    0.00309    0.00173    0.04246
  2 Cu   -0.00192   -0.00205    0.04239
  3 Cu    0.00025    0.00403    0.04600
  4 Cu    0.00942   -0.00028   -0.00931
  5 Cu    0.00635   -0.00262   -0.00436
  6 Cu   -0.00235    0.00296    0.00147
  7 Cu   -0.00165   -0.00479    0.00336
  8 Cu    0.00351   -0.00150    0.00278
  9 Cu    0.00079    0.00871    0.00606
 10 Cu   -0.00135   -0.00098   -0.00058
 11 Cu    0.01028   -0.00283   -0.01766
 12 Cu   -0.00061    0.00349    0.00723
 13 Cu   -0.00009   -0.00013    0.00179
 14 Cu   -0.02779    0.01056    0.09472
 15 Cu    0.00290    0.02790    0.01851
 16 Cu   -0.00110   -0.00072    0.04592
 17 Cu    0.00241    0.00501    0.03732
 18 Cu   -0.00056    0.00191    0.04192
 19 Cu   -0.00164    0.00348    0.04522
 20 Cu   -0.00040   -0.01023    0.00094
 21 Cu    0.00563   -0.00263    0.01227
 22 Cu   -0.00741    0.00289   -0.00307
 23 Cu   -0.00639   -0.00391    0.00594
 24 Cu    0.00165   -0.00388    0.00051
 25 Cu   -0.00398   -0.00084   -0.00342
 26 Cu   -0.00256    0.00077   -0.00286
 27 Cu    0.01739   -0.00478    0.00667
 28 Cu    0.00107   -0.00137    0.00115
 29 Cu   -0.02104   -0.01593    0.02031
 30 Cu    0.00147    0.00045    0.04639
 31 Cu   -0.00191   -0.00018    0.04047
 32 Cu    0.00049   -0.00127    0.00215
 33 Cu   -0.00295    0.00137   -0.02296
 34 Cu   -0.00193    0.00744    0.00480
 35 Cu   -0.01043   -0.00248   -0.00227
 36 Cu    0.02763    0.00352    0.00683
 37 Cu   -0.00246   -0.00452   -0.00455
 38 Cu    0.00281    0.00212    0.04468
 39 Cu    0.00038    0.00190    0.04673
 40 Cu   -0.00334    0.00291   -0.01053
 41 Cu    0.00774   -0.00016   -0.00587
 42 Cu    0.00522   -0.00038   -0.00596
 43 Cu    0.01072   -0.00468    0.01914
 44 Cu    0.00123    0.00418   -0.00655
 45 Cu    0.00047    0.00108    0.00006
 46 Cu    0.00681   -0.02493    0.00783
 47 Cu   -0.00045   -0.00044    0.00072
 48 H     0.01695   -0.02514   -0.00196
 49 H     0.01174    0.00954   -0.08205
 50 H    -0.06224    0.09890   -0.06133
 51 H    -0.11942   -0.02908    0.43047
 52 H     0.78322   -0.55126    3.03241
 53 H     0.00003   -0.00252   -0.00959
 54 H    -0.01099    0.00294   -0.03305
 55 H    -0.03641    0.14967   -0.04163
 56 H     0.50390   -0.95945    0.14435
 57 H     0.00689   -0.01257   -0.01432
 58 H     0.01489    0.00519   -0.00317
 59 H    -0.00766   -0.00550   -0.00622
 60 H    -0.00183   -0.00585   -0.02215
 61 H     0.01408    0.03744   -0.01429
 62 H     0.00173    0.00402   -0.00669
 63 H     0.03014    0.05356   -0.02854
 64 H    -0.01685    0.01782   -0.01333
 65 O    -0.11780   -0.00038    0.12906
 66 O    -0.50942    0.35187   -3.33855
 67 O    -0.01022    0.03611    0.04225
 68 O    -0.49286    0.89419   -0.57051
 69 O     0.00074   -0.00274    0.02052
 70 O     0.04228   -0.02696    0.07874
 71 O    -0.01025    0.00411    0.04631
 72 O    -0.02189   -0.01696    0.01749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166097    1.481209   14.197201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451050    3.702711   14.197384    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736694    1.481064   14.201377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018863    3.703869   14.207301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307357    4.439011   16.312886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022457    2.217155   16.321390    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736093    4.441829   16.322299    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451877    2.215207   16.307049    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734867    5.929516   14.201948    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022194    8.155565   14.202219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305104    5.927861   14.206409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588196    8.156868   14.200398    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592051    6.672095   16.302193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306398    8.902253   16.311755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021249    6.672036   16.304146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303866    1.479146   14.200702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591350    3.705328   14.200354    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165460    4.443275   16.299765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591822    2.218241   16.303164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165119    5.931329   14.196516    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450605    8.152900   14.198988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735385    8.896404   16.295841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448506    6.670819   16.312973    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165102    8.897224   16.291267    ( 0.0000,  0.0000,  0.0000)
  48 H      0.185677    1.277287   20.034899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082793    2.150352   18.986088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.892441    2.106062   20.719906    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837251    4.274324   20.023878    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760263    4.353604   18.769134    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599594    3.592905   20.050857    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001696    4.641365   18.957003    ( 0.0000,  0.0000,  0.0000)
  55 H      4.445178    1.288761   20.658378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.442924    3.029318   20.579802    ( 0.0000,  0.0000,  0.0000)
  57 H      0.496148    5.933414   20.710990    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839321    6.714342   20.959837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796241    8.912525   20.029311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995218    9.006468   18.989634    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694055    7.969473   20.397635    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018231    8.648845   18.952558    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677188    5.770934   20.495758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634062    7.354817   20.519675    ( 0.0000,  0.0000,  0.0000)
  65 O      7.321669    2.135887   19.960029    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839280    4.248296   19.816708    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114832    8.844159   19.925965    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902000    2.162024   21.056419    ( 0.0000,  0.0000,  0.0000)
  69 O      0.136554    6.799966   21.058839    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822162    8.951030   19.971586    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122010    4.451136   19.929540    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154821    6.572926   20.844730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:17  -2.75   +inf  -267.137148    4             
iter:   2  17:40:20  -3.09  -2.48  -267.012746    4             
iter:   3  17:41:23  -3.72  -2.55  -266.874764    3             
iter:   4  17:42:26  -3.51  -2.94  -266.806364    4             
iter:   5  17:43:29  -3.93  -3.00  -266.788926    3             
iter:   6  17:44:32  -4.28  -3.09  -266.780763    2             
iter:   7  17:45:36  -4.27  -3.37  -266.783267    2             
iter:   8  17:46:39  -5.20  -3.31  -266.780259    3             
iter:   9  17:47:42  -4.61  -3.40  -266.777547    3             
iter:  10  17:48:45  -5.74  -3.70  -266.777052    2             
iter:  11  17:49:48  -5.65  -3.85  -266.776859    3             
iter:  12  17:50:51  -6.28  -3.88  -266.776895    3             
iter:  13  17:51:54  -6.02  -4.07  -266.776870    2             
iter:  14  17:52:57  -6.37  -4.19  -266.776965    2             
iter:  15  17:54:00  -6.95  -4.38  -266.776909    2             
iter:  16  17:55:03  -6.41  -4.56  -266.776820    2             
iter:  17  17:56:06  -7.18  -4.50  -266.776851    2             
iter:  18  17:57:09  -7.62  -4.75  -266.776867    2             

Converged after 18 iterations.

Dipole moment: (22.377510, 0.988107, 0.165402) |e|*Ang

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

Kinetic:       -623.781880
Potential:     +467.541590
External:        +0.000000
XC:            -121.188197
Entropy (-ST):   -0.554328
Local:          +10.928783
--------------------------
Free energy:   -267.054031
Extrapolated:  -266.776867

Fermi level: -2.18987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.43874    0.23084
  0   295     -2.39999    0.22275
  0   296     -2.37493    0.21605
  0   297     -2.22768    0.14835

  1   294     -2.48876    0.23802
  1   295     -2.47381    0.23619
  1   296     -2.42699    0.22865
  1   297     -2.32879    0.20012


No gap

Forces in eV/Ang:
  0 Cu    0.00195   -0.00224    0.04292
  1 Cu    0.00347    0.00106    0.04355
  2 Cu   -0.00110   -0.00201    0.04423
  3 Cu    0.00015    0.00354    0.04717
  4 Cu    0.00944   -0.00021   -0.01017
  5 Cu    0.00567   -0.00363   -0.00708
  6 Cu   -0.00232    0.00215   -0.00021
  7 Cu   -0.00095   -0.00554    0.00040
  8 Cu    0.00278   -0.00248   -0.00252
  9 Cu    0.00288    0.00814    0.01513
 10 Cu   -0.00151   -0.00221   -0.00183
 11 Cu    0.00770   -0.00251   -0.00813
 12 Cu    0.00180    0.00200    0.00508
 13 Cu    0.00139   -0.00120    0.00002
 14 Cu   -0.02538    0.01455   -0.05378
 15 Cu    0.00209    0.02556    0.01332
 16 Cu    0.00017   -0.00069    0.04668
 17 Cu    0.00232    0.00396    0.03957
 18 Cu   -0.00064    0.00276    0.04160
 19 Cu   -0.00159    0.00387    0.04651
 20 Cu    0.00013   -0.00892   -0.00264
 21 Cu    0.00516   -0.00236    0.01141
 22 Cu   -0.00741    0.00370   -0.00573
 23 Cu   -0.00615   -0.00484    0.01394
 24 Cu    0.00153   -0.00164   -0.00396
 25 Cu   -0.00230    0.00032   -0.00363
 26 Cu   -0.00254    0.00058   -0.00704
 27 Cu    0.01798   -0.01004    0.01152
 28 Cu   -0.00122   -0.00164    0.00778
 29 Cu   -0.02119   -0.01510    0.01464
 30 Cu    0.00041    0.00052    0.04819
 31 Cu   -0.00219    0.00079    0.04353
 32 Cu    0.00047   -0.00213   -0.00280
 33 Cu   -0.00294    0.00037   -0.02451
 34 Cu   -0.00100    0.00556   -0.00199
 35 Cu   -0.00991   -0.00338   -0.00810
 36 Cu    0.02193    0.00272    0.00568
 37 Cu   -0.00336    0.00018    0.00942
 38 Cu    0.00153    0.00235    0.04566
 39 Cu    0.00039    0.00212    0.04834
 40 Cu   -0.00389    0.00429   -0.01342
 41 Cu    0.00772    0.00039   -0.00632
 42 Cu    0.00554   -0.00001   -0.00659
 43 Cu    0.00889   -0.00345    0.01750
 44 Cu    0.00141    0.00642   -0.01166
 45 Cu    0.00032    0.00193    0.01005
 46 Cu    0.00635   -0.02201    0.00352
 47 Cu    0.00234   -0.00054    0.00860
 48 H     0.01061   -0.02563    0.00668
 49 H     0.04480    0.01665    0.05225
 50 H    -0.08809    0.21988   -0.09774
 51 H     0.08915    0.03922    0.10715
 52 H     0.61773   -0.41500    1.45095
 53 H     0.00286    0.01747   -0.01312
 54 H     0.00131    0.00453   -0.04529
 55 H    -0.16032    0.17795   -0.09962
 56 H     0.45955   -0.77717   -0.05222
 57 H    -0.00475    0.00757   -0.01613
 58 H     0.03146    0.00442   -0.00909
 59 H    -0.01780   -0.00280   -0.00086
 60 H     0.00461   -0.00723   -0.01884
 61 H     0.02086    0.05413   -0.02356
 62 H     0.00456    0.01103   -0.01766
 63 H     0.04628    0.08096   -0.07102
 64 H    -0.01895    0.00937   -0.02387
 65 O    -0.22147   -0.03066    0.01670
 66 O    -0.60357    0.24079   -1.35942
 67 O    -0.00912    0.03672    0.05084
 68 O    -0.17889    0.39990   -0.34586
 69 O    -0.00009   -0.03140    0.02826
 70 O     0.09217    0.02834    0.11258
 71 O    -0.03091   -0.02315    0.09835
 72 O    -0.05256   -0.04827    0.03730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166195    1.481234   14.196821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451259    3.703039   14.197563    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736649    1.481073   14.200972    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018592    3.704080   14.207441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307495    4.439271   16.312174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022436    2.216977   16.320391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735179    4.442276   16.327348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451914    2.215501   16.306446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734736    5.929192   14.202184    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022173    8.155381   14.201864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304891    5.927805   14.205967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588109    8.156950   14.199857    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592127    6.672264   16.301456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306366    8.902463   16.311027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020958    6.671873   16.304048    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303767    1.479417   14.200373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591385    3.705483   14.200390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166192    4.443536   16.300159    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591772    2.218222   16.302161    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165355    5.931239   14.196513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450627    8.152601   14.198828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735392    8.896305   16.294991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448634    6.670191   16.313470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164991    8.897146   16.290439    ( 0.0000,  0.0000,  0.0000)
  48 H      0.189263    1.274660   20.034703    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080863    2.148340   18.988853    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889445    2.108733   20.727180    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838869    4.272711   20.033411    ( 0.0000,  0.0000,  0.0000)
  52 H      3.743256    4.362937   18.797467    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600546    3.592004   20.051567    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000728    4.642448   18.958590    ( 0.0000,  0.0000,  0.0000)
  55 H      4.445481    1.293697   20.664265    ( 0.0000,  0.0000,  0.0000)
  56 H      4.451967    3.013372   20.573861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494850    5.932053   20.713289    ( 0.0000,  0.0000,  0.0000)
  58 H      6.836734    6.712229   20.959798    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796251    8.905829   20.029571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995766    9.001820   18.990939    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691746    7.966152   20.398288    ( 0.0000,  0.0000,  0.0000)
  62 H      1.016986    8.642751   18.952493    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678641    5.767007   20.492802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632891    7.350145   20.520356    ( 0.0000,  0.0000,  0.0000)
  65 O      7.321840    2.134318   19.965092    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824246    4.256113   19.734325    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113867    8.840140   19.926550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888753    2.185560   21.045113    ( 0.0000,  0.0000,  0.0000)
  69 O      0.133712    6.799038   21.059773    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823765    8.943251   19.975051    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120827    4.451314   19.932977    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154052    6.567234   20.845032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:49  -2.55   +inf  -267.325929    4             
iter:   2  17:59:52  -2.80  -2.34  -267.120696    4             
iter:   3  18:00:55  -3.51  -2.43  -266.850566    3             
iter:   4  18:01:58  -3.36  -2.86  -266.759204    4             
iter:   5  18:03:01  -3.77  -2.94  -266.737869    3             
iter:   6  18:04:04  -4.20  -3.00  -266.725513    3             
iter:   7  18:05:07  -4.00  -3.28  -266.729646    2             
iter:   8  18:06:11  -5.21  -3.21  -266.725488    3             
iter:   9  18:07:14  -4.56  -3.29  -266.720213    3             
iter:  10  18:08:17  -5.79  -3.73  -266.720067    3             
iter:  11  18:09:20  -5.40  -3.78  -266.719971    3             
iter:  12  18:10:23  -6.38  -3.81  -266.719862    3             
iter:  13  18:11:26  -6.06  -4.07  -266.719915    2             
iter:  14  18:12:29  -6.13  -4.04  -266.720058    3             
iter:  15  18:13:32  -6.22  -4.22  -266.719878    2             
iter:  16  18:14:35  -6.92  -4.48  -266.719868    2             
iter:  17  18:15:38  -6.57  -4.51  -266.719901    2             
iter:  18  18:16:41  -6.92  -4.65  -266.719873    2             
iter:  19  18:17:44  -6.82  -4.85  -266.719878    2             
iter:  20  18:18:47  -7.99  -4.97  -266.719890    2             

Converged after 20 iterations.

Dipole moment: (22.485493, 2.053310, 0.253635) |e|*Ang

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

Kinetic:       -619.984423
Potential:     +464.867793
External:        +0.000000
XC:            -122.254075
Entropy (-ST):   -0.553880
Local:          +10.927754
--------------------------
Free energy:   -266.996830
Extrapolated:  -266.719890

Fermi level: -2.11997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.36623    0.23037
  0   295     -2.33209    0.22324
  0   296     -2.30524    0.21611
  0   297     -2.15796    0.14846

  1   294     -2.41864    0.23799
  1   295     -2.40419    0.23623
  1   296     -2.35720    0.22867
  1   297     -2.25992    0.20053


No gap

Forces in eV/Ang:
  0 Cu    0.00193   -0.00252    0.04090
  1 Cu    0.00328    0.00198    0.04055
  2 Cu    0.00015   -0.00185    0.04065
  3 Cu    0.00044    0.00450    0.04420
  4 Cu    0.00932    0.00197   -0.00908
  5 Cu    0.00568   -0.00316   -0.00775
  6 Cu   -0.00290    0.00415    0.00115
  7 Cu   -0.00099   -0.00474   -0.00037
  8 Cu    0.00053   -0.00323   -0.00139
  9 Cu    0.00230    0.00677    0.02236
 10 Cu   -0.00178   -0.00424    0.00009
 11 Cu    0.00745   -0.00219    0.00056
 12 Cu    0.00590    0.00115    0.00443
 13 Cu    0.00446   -0.00474    0.00112
 14 Cu   -0.01753    0.01388   -0.17390
 15 Cu   -0.00126    0.01804    0.01061
 16 Cu    0.00067   -0.00075    0.04425
 17 Cu    0.00241    0.00174    0.03698
 18 Cu   -0.00063    0.00319    0.03959
 19 Cu   -0.00224    0.00271    0.04350
 20 Cu   -0.00015   -0.01022   -0.00365
 21 Cu    0.00421   -0.00353    0.01296
 22 Cu   -0.00718    0.00281   -0.00444
 23 Cu   -0.00542   -0.00467    0.02067
 24 Cu    0.00229    0.00047   -0.00268
 25 Cu    0.00134    0.00144   -0.00107
 26 Cu   -0.00225    0.00021   -0.00283
 27 Cu    0.01763   -0.01021    0.01735
 28 Cu   -0.00067   -0.00299    0.01572
 29 Cu   -0.01666   -0.00978    0.01059
 30 Cu   -0.00083    0.00075    0.04467
 31 Cu   -0.00229    0.00296    0.04202
 32 Cu    0.00046   -0.00113   -0.00494
 33 Cu   -0.00226    0.00224   -0.02271
 34 Cu    0.00154    0.00352   -0.00246
 35 Cu   -0.00902   -0.00393   -0.01108
 36 Cu    0.01014    0.00195    0.00448
 37 Cu   -0.00334    0.00109    0.02245
 38 Cu    0.00112    0.00246    0.04337
 39 Cu    0.00091    0.00089    0.04557
 40 Cu   -0.00354    0.00290   -0.01354
 41 Cu    0.00754   -0.00198   -0.00456
 42 Cu    0.00610   -0.00103   -0.00473
 43 Cu    0.00472   -0.00233    0.01775
 44 Cu    0.00049    0.00845   -0.01081
 45 Cu   -0.00014    0.00200    0.02244
 46 Cu    0.00200   -0.01231   -0.00007
 47 Cu    0.00264   -0.00075    0.01823
 48 H    -0.02373    0.00324    0.01631
 49 H     0.05667    0.02565    0.11636
 50 H    -0.09232    0.33423   -0.15180
 51 H     0.33526    0.10865   -0.34236
 52 H     0.11993    0.05804   -2.60668
 53 H    -0.01057    0.01867   -0.00886
 54 H     0.02547   -0.00631    0.00802
 55 H    -0.27483    0.20711   -0.16226
 56 H     0.21757   -0.24723   -0.40410
 57 H    -0.01278    0.01371   -0.02139
 58 H     0.03958    0.00060   -0.01490
 59 H     0.00669    0.00117    0.01125
 60 H     0.01117   -0.01035    0.02608
 61 H     0.02249    0.06074   -0.02304
 62 H     0.00994    0.02487   -0.00289
 63 H     0.04288    0.07109   -0.13108
 64 H    -0.00983   -0.01537   -0.02628
 65 O    -0.27513   -0.09603   -0.02723
 66 O    -0.34508   -0.23945    3.40125
 67 O    -0.00218    0.04347    0.02328
 68 O     0.26616   -0.39315    0.07709
 69 O     0.00311   -0.04233    0.03635
 70 O     0.09881    0.08970    0.09484
 71 O    -0.06066   -0.01481    0.08508
 72 O    -0.07263   -0.02890    0.06026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166195    1.481219   14.196839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451251    3.703047   14.197624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736645    1.481055   14.200992    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018650    3.704052   14.207403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307490    4.439261   16.312253    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022443    2.216986   16.320474    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735199    4.442278   16.326421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451915    2.215576   16.306542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734719    5.929198   14.202236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022183    8.155392   14.201874    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304908    5.927813   14.205984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588105    8.156945   14.199876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592196    6.672214   16.301566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306365    8.902441   16.311124    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020898    6.671830   16.304112    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303774    1.479420   14.200390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591339    3.705457   14.200348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166201    4.443529   16.300150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591765    2.218225   16.302291    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165364    5.931233   14.196583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450628    8.152655   14.198793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735392    8.896317   16.295119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448640    6.670169   16.313439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165006    8.897149   16.290552    ( 0.0000,  0.0000,  0.0000)
  48 H      0.188996    1.274788   20.034754    ( 0.0000,  0.0000,  0.0000)
  49 H      7.081165    2.148556   18.988863    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889344    2.109653   20.726179    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839469    4.273123   20.032531    ( 0.0000,  0.0000,  0.0000)
  52 H      3.745885    4.361616   18.794743    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600461    3.592108   20.051474    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000834    4.642369   18.958429    ( 0.0000,  0.0000,  0.0000)
  55 H      4.444594    1.294124   20.663346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.453040    3.011820   20.573514    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494904    5.932164   20.713054    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837050    6.712373   20.959749    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796244    8.906254   20.029572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995761    9.002081   18.990871    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691987    7.966619   20.398145    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017097    8.643220   18.952465    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678739    5.767584   20.492578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632915    7.350427   20.520211    ( 0.0000,  0.0000,  0.0000)
  65 O      7.320848    2.134159   19.964915    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823223    4.255754   19.742347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113906    8.840579   19.926659    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889501    2.184478   21.045170    ( 0.0000,  0.0000,  0.0000)
  69 O      0.133895    6.798957   21.059865    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824032    8.943962   19.975249    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120776    4.451247   19.933079    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153848    6.567472   20.845224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:27  -4.45   +inf  -266.760631    3             
iter:   2  18:21:30  -4.72  -3.33  -266.759652    3             
iter:   3  18:22:34  -5.55  -3.41  -266.755823    2             
iter:   4  18:23:36  -5.38  -3.99  -266.755411    3             
iter:   5  18:24:39  -6.06  -4.03  -266.755386    3             
iter:   6  18:25:42  -6.38  -4.12  -266.755246    2             
iter:   7  18:26:45  -6.21  -4.38  -266.755170    2             
iter:   8  18:27:48  -7.28  -4.40  -266.755163    2             
iter:   9  18:28:51  -6.55  -4.51  -266.755227    2             
iter:  10  18:29:54  -7.49  -4.84  -266.755194    2             

Converged after 10 iterations.

Dipole moment: (22.455749, 1.955903, 0.246761) |e|*Ang

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

Kinetic:       -620.185474
Potential:     +464.986814
External:        +0.000000
XC:            -122.203523
Entropy (-ST):   -0.553938
Local:          +10.923958
--------------------------
Free energy:   -267.032164
Extrapolated:  -266.755194

Fermi level: -2.12596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.37239    0.23040
  0   295     -2.33798    0.22321
  0   296     -2.31125    0.21612
  0   297     -2.16396    0.14847

  1   294     -2.42465    0.23800
  1   295     -2.41017    0.23623
  1   296     -2.36318    0.22867
  1   297     -2.26561    0.20041


No gap

Forces in eV/Ang:
  0 Cu    0.00191   -0.00257    0.03992
  1 Cu    0.00336    0.00141    0.03957
  2 Cu    0.00004   -0.00193    0.03970
  3 Cu    0.00035    0.00389    0.04318
  4 Cu    0.00925    0.00165   -0.00998
  5 Cu    0.00576   -0.00329   -0.00907
  6 Cu   -0.00306    0.00362   -0.00018
  7 Cu   -0.00104   -0.00494   -0.00157
  8 Cu    0.00061   -0.00331   -0.00192
  9 Cu    0.00162    0.00605    0.01897
 10 Cu   -0.00178   -0.00448   -0.00121
 11 Cu    0.00776   -0.00260   -0.00242
 12 Cu    0.00562    0.00066    0.00242
 13 Cu    0.00439   -0.00528   -0.00057
 14 Cu   -0.01736    0.01306   -0.15923
 15 Cu   -0.00117    0.01688    0.00941
 16 Cu    0.00070   -0.00072    0.04318
 17 Cu    0.00241    0.00236    0.03589
 18 Cu   -0.00060    0.00322    0.03844
 19 Cu   -0.00215    0.00327    0.04253
 20 Cu   -0.00025   -0.00983   -0.00491
 21 Cu    0.00401   -0.00316    0.01197
 22 Cu   -0.00711    0.00317   -0.00539
 23 Cu   -0.00527   -0.00347    0.01719
 24 Cu    0.00219    0.00058   -0.00337
 25 Cu    0.00137    0.00182   -0.00218
 26 Cu   -0.00221    0.00036   -0.00317
 27 Cu    0.01714   -0.00871    0.01426
 28 Cu   -0.00029   -0.00271    0.01323
 29 Cu   -0.01598   -0.00875    0.00895
 30 Cu   -0.00070    0.00068    0.04373
 31 Cu   -0.00229    0.00232    0.04088
 32 Cu    0.00044   -0.00144   -0.00631
 33 Cu   -0.00202    0.00185   -0.02377
 34 Cu    0.00146    0.00303   -0.00312
 35 Cu   -0.00864   -0.00393   -0.01165
 36 Cu    0.00995    0.00140    0.00206
 37 Cu   -0.00330   -0.00016    0.01881
 38 Cu    0.00105    0.00249    0.04231
 39 Cu    0.00083    0.00148    0.04462
 40 Cu   -0.00350    0.00320   -0.01475
 41 Cu    0.00761   -0.00166   -0.00572
 42 Cu    0.00624   -0.00076   -0.00562
 43 Cu    0.00454   -0.00196    0.01606
 44 Cu    0.00054    0.00836   -0.01134
 45 Cu   -0.00012    0.00239    0.01957
 46 Cu    0.00182   -0.01112   -0.00170
 47 Cu    0.00219   -0.00048    0.01581
 48 H    -0.02899    0.00829    0.01675
 49 H     0.05219    0.02550    0.10161
 50 H    -0.08028    0.31584   -0.15004
 51 H     0.21652    0.10543   -0.28075
 52 H     0.17903   -0.00590   -2.06854
 53 H    -0.01201    0.01789   -0.00770
 54 H     0.02578   -0.00852    0.02093
 55 H    -0.26164    0.19633   -0.15800
 56 H     0.19764   -0.22310   -0.39466
 57 H    -0.01105    0.00930   -0.02223
 58 H     0.03496    0.00018   -0.01439
 59 H     0.01536    0.00111    0.01228
 60 H     0.01066   -0.01089    0.03494
 61 H     0.02075    0.05700   -0.01989
 62 H     0.01039    0.02602    0.00283
 63 H     0.03425    0.05846   -0.13071
 64 H    -0.00759   -0.01665   -0.02399
 65 O    -0.25446   -0.09858   -0.01678
 66 O    -0.26765   -0.16774    2.75327
 67 O    -0.00021    0.04509    0.01498
 68 O     0.25564   -0.39016    0.08341
 69 O     0.00645   -0.03558    0.03497
 70 O     0.08279    0.08502    0.07899
 71 O    -0.07369   -0.00941    0.06581
 72 O    -0.06325   -0.01214    0.06009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166195    1.481191   14.196869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451237    3.703064   14.197735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736638    1.481020   14.201022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018758    3.704001   14.207331    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307483    4.439244   16.312388    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022457    2.216996   16.320612    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735222    4.442290   16.324732    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451916    2.215713   16.306711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734685    5.929209   14.202330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022202    8.155412   14.201889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304938    5.927828   14.206008    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588098    8.156937   14.199905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592325    6.672125   16.301760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306364    8.902402   16.311295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020785    6.671752   16.304224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303788    1.479427   14.200416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591255    3.705410   14.200267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166224    4.443515   16.300131    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591749    2.218226   16.302523    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165384    5.931224   14.196709    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450629    8.152753   14.198722    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735393    8.896340   16.295347    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448649    6.670125   16.313380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165033    8.897154   16.290753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.188503    1.275023   20.034855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.081712    2.148946   18.988927    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889136    2.111432   20.724353    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840423    4.273905   20.030928    ( 0.0000,  0.0000,  0.0000)
  52 H      3.750631    4.359236   18.789494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600305    3.592299   20.051310    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001036    4.642224   18.958196    ( 0.0000,  0.0000,  0.0000)
  55 H      4.442904    1.294981   20.661660    ( 0.0000,  0.0000,  0.0000)
  56 H      4.454988    3.009044   20.572640    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494990    5.932353   20.712633    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837608    6.712621   20.959655    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796263    8.906983   20.029585    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995760    9.002519   18.990801    ( 0.0000,  0.0000,  0.0000)
  61 H      0.692413    7.967455   20.397892    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017297    8.644048   18.952432    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678913    5.768591   20.492094    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632956    7.350895   20.519948    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318997    2.133805   19.964620    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821429    4.255147   19.756990    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113977    8.841371   19.926838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890962    2.182320   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134222    6.798805   21.060048    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824520    8.945237   19.975616    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120607    4.451136   19.933264    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153470    6.567907   20.845599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:00  -3.97   +inf  -266.809830    3             
iter:   2  18:33:03  -4.89  -3.37  -266.808223    3             
iter:   3  18:34:07  -5.39  -3.43  -266.806238    3             
iter:   4  18:35:10  -4.97  -3.63  -266.804401    3             
iter:   5  18:36:13  -5.46  -3.75  -266.804020    3             
iter:   6  18:37:16  -5.70  -3.94  -266.803796    3             
iter:   7  18:38:19  -5.95  -4.14  -266.803623    2             
iter:   8  18:39:22  -6.62  -4.14  -266.803597    2             
iter:   9  18:40:25  -6.35  -4.29  -266.803692    2             
iter:  10  18:41:28  -7.67  -4.61  -266.803647    2             

Converged after 10 iterations.

Dipole moment: (22.400379, 1.782341, 0.232536) |e|*Ang

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

Kinetic:       -620.640558
Potential:     +465.293997
External:        +0.000000
XC:            -122.098068
Entropy (-ST):   -0.553989
Local:          +10.917977
--------------------------
Free energy:   -267.080642
Extrapolated:  -266.803647

Fermi level: -2.13728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.38398    0.23045
  0   295     -2.34904    0.22315
  0   296     -2.32256    0.21611
  0   297     -2.17525    0.14845

  1   294     -2.43598    0.23800
  1   295     -2.42147    0.23622
  1   296     -2.37448    0.22867
  1   297     -2.27666    0.20030


No gap

Forces in eV/Ang:
  0 Cu    0.00186   -0.00256    0.04055
  1 Cu    0.00336    0.00124    0.04016
  2 Cu   -0.00003   -0.00198    0.04045
  3 Cu    0.00031    0.00368    0.04379
  4 Cu    0.00905    0.00147   -0.00993
  5 Cu    0.00584   -0.00320   -0.00936
  6 Cu   -0.00314    0.00338   -0.00070
  7 Cu   -0.00113   -0.00501   -0.00168
  8 Cu    0.00118   -0.00249   -0.00146
  9 Cu    0.00130    0.00548    0.01625
 10 Cu   -0.00176   -0.00357   -0.00098
 11 Cu    0.00763   -0.00250   -0.00405
 12 Cu    0.00619    0.00048    0.00210
 13 Cu    0.00446   -0.00533   -0.00056
 14 Cu   -0.01670    0.01216   -0.13236
 15 Cu   -0.00149    0.01546    0.00980
 16 Cu    0.00068   -0.00068    0.04375
 17 Cu    0.00242    0.00263    0.03643
 18 Cu   -0.00062    0.00321    0.03881
 19 Cu   -0.00209    0.00346    0.04314
 20 Cu   -0.00032   -0.00974   -0.00505
 21 Cu    0.00390   -0.00286    0.01194
 22 Cu   -0.00697    0.00344   -0.00545
 23 Cu   -0.00471   -0.00292    0.01447
 24 Cu    0.00173   -0.00006   -0.00279
 25 Cu    0.00070    0.00141   -0.00155
 26 Cu   -0.00215    0.00001   -0.00312
 27 Cu    0.01591   -0.00819    0.01327
 28 Cu   -0.00028   -0.00278    0.01256
 29 Cu   -0.01447   -0.00772    0.00918
 30 Cu   -0.00057    0.00064    0.04443
 31 Cu   -0.00224    0.00205    0.04125
 32 Cu    0.00045   -0.00161   -0.00641
 33 Cu   -0.00175    0.00173   -0.02389
 34 Cu    0.00085    0.00326   -0.00255
 35 Cu   -0.00815   -0.00335   -0.00992
 36 Cu    0.00836    0.00072    0.00127
 37 Cu   -0.00300   -0.00030    0.01649
 38 Cu    0.00107    0.00250    0.04287
 39 Cu    0.00077    0.00170    0.04522
 40 Cu   -0.00348    0.00312   -0.01479
 41 Cu    0.00768   -0.00164   -0.00594
 42 Cu    0.00624   -0.00064   -0.00557
 43 Cu    0.00462   -0.00231    0.01562
 44 Cu    0.00094    0.00754   -0.01058
 45 Cu   -0.00012    0.00252    0.01829
 46 Cu    0.00154   -0.00963   -0.00145
 47 Cu    0.00216   -0.00022    0.01549
 48 H    -0.03849    0.01630    0.01827
 49 H     0.04301    0.02529    0.07418
 50 H    -0.05433    0.27923   -0.14787
 51 H    -0.00065    0.09889   -0.17022
 52 H     0.26438   -0.10696   -1.16492
 53 H    -0.01541    0.01484   -0.00481
 54 H     0.02570   -0.01192    0.04114
 55 H    -0.23689    0.17188   -0.15134
 56 H     0.16180   -0.18087   -0.37300
 57 H    -0.00796    0.00176   -0.02294
 58 H     0.02707   -0.00058   -0.01303
 59 H     0.03031    0.00155    0.01488
 60 H     0.01052   -0.01101    0.04966
 61 H     0.01770    0.05059   -0.01379
 62 H     0.01105    0.02798    0.01246
 63 H     0.01977    0.03695   -0.12756
 64 H    -0.00418   -0.01773   -0.01991
 65 O    -0.22089   -0.10077    0.00258
 66 O    -0.10717   -0.06352    1.67430
 67 O     0.00287    0.04771    0.00033
 68 O     0.23047   -0.37261    0.08671
 69 O     0.01104   -0.02414    0.03224
 70 O     0.05629    0.08096    0.05313
 71 O    -0.08784   -0.00004    0.03368
 72 O    -0.04913    0.01284    0.05792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166198    1.481155   14.196898    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451222    3.703094   14.197890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736627    1.480974   14.201054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018896    3.703938   14.207238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307490    4.439226   16.312541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022482    2.216995   16.320766    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735215    4.442326   16.322587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451914    2.215897   16.306921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734639    5.929217   14.202462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022227    8.155433   14.201899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304972    5.927848   14.206033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588085    8.156927   14.199931    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592502    6.672008   16.302003    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306362    8.902352   16.311511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020630    6.671651   16.304369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303805    1.479442   14.200441    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591144    3.705351   14.200156    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166264    4.443501   16.300110    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591726    2.218225   16.302813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165415    5.931208   14.196883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450633    8.152878   14.198621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735394    8.896372   16.295639    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448662    6.670059   16.313309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165068    8.897159   16.291009    ( 0.0000,  0.0000,  0.0000)
  48 H      0.187857    1.275333   20.035008    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082403    2.149435   18.989116    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888826    2.113961   20.721999    ( 0.0000,  0.0000,  0.0000)
  51 H      2.841194    4.274983   20.028918    ( 0.0000,  0.0000,  0.0000)
  52 H      3.756609    4.356219   18.782310    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600093    3.592542   20.051119    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001316    4.642032   18.958052    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440544    1.296269   20.659461    ( 0.0000,  0.0000,  0.0000)
  56 H      4.457462    3.005616   20.570903    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495075    5.932556   20.712111    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838278    6.712895   20.959524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796369    8.907804   20.029635    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995781    9.002987   18.990848    ( 0.0000,  0.0000,  0.0000)
  61 H      0.692924    7.968490   20.397588    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017546    8.645037   18.952435    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679129    5.769765   20.491286    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632998    7.351379   20.519617    ( 0.0000,  0.0000,  0.0000)
  65 O      7.316504    2.133193   19.964324    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819414    4.254474   19.775539    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114067    8.842363   19.927019    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893057    2.179122   21.045748    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134619    6.798601   21.060318    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825147    8.946828   19.976100    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120211    4.451023   19.933494    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152964    6.568460   20.846141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:45:44  -3.76   +inf  -266.848787    2             
iter:   2  18:46:47  -4.64  -3.24  -266.845268    3             
iter:   3  18:47:50  -5.08  -3.32  -266.841860    3             
iter:   4  18:48:53  -4.71  -3.49  -266.838680    3             
iter:   5  18:49:57  -5.17  -3.63  -266.837712    3             
iter:   6  18:51:00  -5.27  -3.79  -266.837354    3             
iter:   7  18:52:03  -5.71  -4.02  -266.837138    2             
iter:   8  18:53:06  -6.05  -3.99  -266.836972    2             
iter:   9  18:54:09  -5.94  -4.13  -266.837097    3             
iter:  10  18:55:12  -7.11  -4.44  -266.837000    2             
iter:  11  18:56:15  -6.91  -4.55  -266.837051    2             
iter:  12  18:57:18  -6.99  -4.58  -266.837018    2             
iter:  13  18:58:21  -7.48  -4.75  -266.837030    2             

Converged after 13 iterations.

Dipole moment: (22.326280, 1.568718, 0.212519) |e|*Ang

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

Kinetic:       -620.978366
Potential:     +465.480131
External:        +0.000000
XC:            -121.988808
Entropy (-ST):   -0.554049
Local:          +10.927038
--------------------------
Free energy:   -267.114054
Extrapolated:  -266.837030

Fermi level: -2.15261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.39971    0.23052
  0   295     -2.36399    0.22306
  0   296     -2.33788    0.21611
  0   297     -2.19055    0.14843

  1   294     -2.45135    0.23800
  1   295     -2.43676    0.23622
  1   296     -2.38977    0.22866
  1   297     -2.29189    0.20026


No gap

Forces in eV/Ang:
  0 Cu    0.00186   -0.00239    0.04144
  1 Cu    0.00332    0.00157    0.04163
  2 Cu   -0.00026   -0.00194    0.04177
  3 Cu    0.00040    0.00396    0.04520
  4 Cu    0.00900    0.00148   -0.00852
  5 Cu    0.00582   -0.00305   -0.00798
  6 Cu   -0.00288    0.00340    0.00028
  7 Cu   -0.00099   -0.00494   -0.00009
  8 Cu    0.00106   -0.00205   -0.00108
  9 Cu    0.00040    0.00454    0.01452
 10 Cu   -0.00167   -0.00266   -0.00021
 11 Cu    0.00780   -0.00283   -0.00455
 12 Cu    0.00383    0.00107    0.00333
 13 Cu    0.00243   -0.00197   -0.00088
 14 Cu   -0.01629    0.01173   -0.11682
 15 Cu    0.00017    0.01763    0.00937
 16 Cu    0.00036   -0.00073    0.04527
 17 Cu    0.00236    0.00268    0.03781
 18 Cu   -0.00055    0.00309    0.04003
 19 Cu   -0.00203    0.00318    0.04453
 20 Cu   -0.00024   -0.00992   -0.00343
 21 Cu    0.00409   -0.00288    0.01327
 22 Cu   -0.00686    0.00335   -0.00403
 23 Cu   -0.00437   -0.00169    0.01305
 24 Cu    0.00153   -0.00049   -0.00227
 25 Cu    0.00005    0.00143   -0.00097
 26 Cu   -0.00189    0.00012   -0.00324
 27 Cu    0.01504   -0.00971    0.01392
 28 Cu   -0.00119   -0.00352    0.01103
 29 Cu   -0.01499   -0.01027    0.00925
 30 Cu   -0.00034    0.00066    0.04575
 31 Cu   -0.00229    0.00200    0.04245
 32 Cu    0.00034   -0.00135   -0.00418
 33 Cu   -0.00195    0.00197   -0.02229
 34 Cu    0.00087    0.00298   -0.00232
 35 Cu   -0.00739   -0.00334   -0.00892
 36 Cu    0.01023    0.00116    0.00281
 37 Cu   -0.00247    0.00199    0.01576
 38 Cu    0.00130    0.00245    0.04435
 39 Cu    0.00077    0.00149    0.04654
 40 Cu   -0.00360    0.00272   -0.01295
 41 Cu    0.00773   -0.00186   -0.00466
 42 Cu    0.00597   -0.00074   -0.00394
 43 Cu    0.00493   -0.00218    0.01504
 44 Cu    0.00086    0.00663   -0.00959
 45 Cu   -0.00038    0.00187    0.01724
 46 Cu    0.00297   -0.01214   -0.00088
 47 Cu    0.00325   -0.00063    0.01319
 48 H    -0.04930    0.02375    0.02051
 49 H     0.03012    0.02399    0.03732
 50 H    -0.01662    0.22249   -0.14364
 51 H    -0.25646    0.08767   -0.04076
 52 H     0.34030   -0.20708   -0.14568
 53 H    -0.02188    0.00832   -0.00044
 54 H     0.02210   -0.01447    0.05944
 55 H    -0.19880    0.13268   -0.14166
 56 H     0.11595   -0.13224   -0.33182
 57 H    -0.00468   -0.00686   -0.02239
 58 H     0.01620   -0.00137   -0.01089
 59 H     0.04779    0.00122    0.01821
 60 H     0.01106   -0.01128    0.06436
 61 H     0.01319    0.04173   -0.00566
 62 H     0.01115    0.02883    0.02178
 63 H     0.00342    0.01118   -0.11943
 64 H    -0.00110   -0.01575   -0.01463
 65 O    -0.17840   -0.09929    0.02934
 66 O     0.11759    0.04932    0.41788
 67 O     0.00660    0.05038   -0.01365
 68 O     0.17950   -0.31713    0.07821
 69 O     0.01797   -0.01124    0.02813
 70 O     0.02228    0.07623    0.02468
 71 O    -0.09984    0.01217    0.00373
 72 O    -0.03444    0.03579    0.05586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166205    1.481116   14.196916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451215    3.703140   14.198083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736610    1.480925   14.201077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019040    3.703876   14.207146    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307515    4.439216   16.312677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022515    2.216983   16.320883    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735132    4.442411   16.320337    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451912    2.216122   16.307130    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734581    5.929213   14.202630    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022254    8.155448   14.201896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305000    5.927871   14.206047    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588065    8.156920   14.199936    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592713    6.671872   16.302259    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306356    8.902297   16.311735    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020438    6.671524   16.304526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303822    1.479467   14.200449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591021    3.705289   14.200026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166343    4.443496   16.300107    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591695    2.218233   16.303117    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165462    5.931185   14.197090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450640    8.153009   14.198496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735394    8.896406   16.295950    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448686    6.669951   16.313250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165109    8.897160   16.291274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.187136    1.275676   20.035221    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083103    2.149933   18.989488    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888453    2.117058   20.719475    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840972    4.276249   20.026970    ( 0.0000,  0.0000,  0.0000)
  52 H      3.762791    4.353017   18.774622    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599832    3.592778   20.050962    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001643    4.641818   18.958184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437716    1.297949   20.657061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.460011    3.002229   20.567948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495115    5.932697   20.711596    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838896    6.713106   20.959368    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796648    8.908456   20.029754    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995848    9.003303   18.991160    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693393    7.969510   20.397311    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017793    8.645947   18.952524    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679339    5.770779   20.490089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633020    7.351686   20.519282    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313656    2.132252   19.964190    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818071    4.254014   19.793743    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114163    8.843373   19.927121    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895591    2.175094   21.046420    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135004    6.798369   21.060665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825792    8.948442   19.976639    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119457    4.450975   19.933742    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152383    6.569022   20.846828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:01  -3.71   +inf  -266.863328    3             
iter:   2  19:01:04  -4.23  -3.07  -266.858302    3             
iter:   3  19:02:07  -4.93  -3.14  -266.847707    3             
iter:   4  19:03:10  -4.67  -3.53  -266.843857    3             
iter:   5  19:04:13  -5.32  -3.62  -266.843391    3             
iter:   6  19:05:16  -5.47  -3.74  -266.842800    3             
iter:   7  19:06:19  -5.61  -3.97  -266.842586    2             
iter:   8  19:07:22  -6.68  -3.94  -266.842534    2             
iter:   9  19:08:25  -5.93  -4.08  -266.842693    3             
iter:  10  19:09:28  -7.25  -4.33  -266.842582    2             
iter:  11  19:10:31  -6.85  -4.58  -266.842682    2             
iter:  12  19:11:34  -6.71  -4.36  -266.842555    2             
iter:  13  19:12:37  -7.57  -4.69  -266.842583    2             

Converged after 13 iterations.

Dipole moment: (22.241878, 1.360366, 0.192185) |e|*Ang

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

Kinetic:       -621.312876
Potential:     +465.689208
External:        +0.000000
XC:            -121.868366
Entropy (-ST):   -0.554166
Local:          +10.926534
--------------------------
Free energy:   -267.119665
Extrapolated:  -266.842583

Fermi level: -2.16872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.41633    0.23061
  0   295     -2.37967    0.22296
  0   296     -2.35394    0.21610
  0   297     -2.20662    0.14841

  1   294     -2.46750    0.23801
  1   295     -2.45282    0.23621
  1   296     -2.40584    0.22865
  1   297     -2.30776    0.20017


No gap

Forces in eV/Ang:
  0 Cu    0.00179   -0.00223    0.04173
  1 Cu    0.00346    0.00158    0.04207
  2 Cu   -0.00065   -0.00191    0.04266
  3 Cu    0.00019    0.00392    0.04570
  4 Cu    0.00870    0.00084   -0.00891
  5 Cu    0.00548   -0.00315   -0.00810
  6 Cu   -0.00242    0.00272   -0.00081
  7 Cu   -0.00070   -0.00523    0.00000
  8 Cu    0.00128   -0.00196   -0.00078
  9 Cu   -0.00059    0.00303    0.01107
 10 Cu   -0.00171   -0.00221    0.00032
 11 Cu    0.00787   -0.00332   -0.00617
 12 Cu    0.00223    0.00126    0.00437
 13 Cu    0.00092   -0.00005   -0.00075
 14 Cu   -0.01492    0.01039   -0.09059
 15 Cu    0.00110    0.01753    0.00963
 16 Cu    0.00039   -0.00076    0.04542
 17 Cu    0.00237    0.00298    0.03835
 18 Cu   -0.00057    0.00290    0.04002
 19 Cu   -0.00173    0.00320    0.04497
 20 Cu    0.00016   -0.00941   -0.00345
 21 Cu    0.00439   -0.00241    0.01263
 22 Cu   -0.00662    0.00379   -0.00456
 23 Cu   -0.00371    0.00018    0.00999
 24 Cu    0.00133   -0.00072   -0.00155
 25 Cu   -0.00051    0.00192   -0.00030
 26 Cu   -0.00161    0.00033   -0.00343
 27 Cu    0.01347   -0.00958    0.01347
 28 Cu   -0.00158   -0.00410    0.00938
 29 Cu   -0.01424   -0.01069    0.00981
 30 Cu    0.00013    0.00066    0.04656
 31 Cu   -0.00222    0.00173    0.04266
 32 Cu    0.00040   -0.00158   -0.00365
 33 Cu   -0.00212    0.00148   -0.02276
 34 Cu    0.00069    0.00213   -0.00198
 35 Cu   -0.00646   -0.00329   -0.00737
 36 Cu    0.01033    0.00080    0.00392
 37 Cu   -0.00183    0.00256    0.01385
 38 Cu    0.00128    0.00239    0.04450
 39 Cu    0.00047    0.00155    0.04696
 40 Cu   -0.00401    0.00299   -0.01275
 41 Cu    0.00776   -0.00138   -0.00499
 42 Cu    0.00545   -0.00049   -0.00436
 43 Cu    0.00484   -0.00157    0.01395
 44 Cu    0.00077    0.00599   -0.00844
 45 Cu   -0.00060    0.00160    0.01535
 46 Cu    0.00375   -0.01199    0.00007
 47 Cu    0.00380   -0.00064    0.01119
 48 H    -0.05954    0.02756    0.02333
 49 H     0.01695    0.02276   -0.00254
 50 H     0.03029    0.15599   -0.14228
 51 H    -0.46031    0.07675    0.06487
 52 H     0.38986   -0.28438    0.71610
 53 H    -0.03037   -0.00214    0.00425
 54 H     0.01763   -0.01501    0.06502
 55 H    -0.15608    0.08251   -0.13381
 56 H     0.08559   -0.11422   -0.26790
 57 H    -0.00221   -0.01232   -0.02089
 58 H     0.00696   -0.00122   -0.00841
 59 H     0.06155    0.00125    0.02106
 60 H     0.01263   -0.01094    0.07173
 61 H     0.01003    0.03564    0.00121
 62 H     0.01101    0.02960    0.02620
 63 H    -0.00631   -0.00395   -0.10737
 64 H     0.00011   -0.00917   -0.01078
 65 O    -0.13172   -0.08978    0.05409
 66 O     0.30307    0.12441   -0.62517
 67 O     0.00943    0.05110   -0.02158
 68 O     0.09810   -0.20623    0.04777
 69 O     0.02267   -0.00037    0.02173
 70 O    -0.01108    0.07036    0.00125
 71 O    -0.10221    0.02306   -0.01561
 72 O    -0.02203    0.04537    0.04774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166219    1.481079   14.196915    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451218    3.703201   14.198299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736587    1.480878   14.201087    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019168    3.703825   14.207070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307559    4.439221   16.312769    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022551    2.216959   16.320929    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734941    4.442557   16.318357    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451912    2.216377   16.307310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734518    5.929195   14.202823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022280    8.155451   14.201876    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305013    5.927896   14.206046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588040    8.156919   14.199909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592940    6.671729   16.302496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306344    8.902241   16.311933    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020220    6.671379   16.304683    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303838    1.479503   14.200432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590902    3.705231   14.199891    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166471    4.443502   16.300137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591660    2.218250   16.303391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165526    5.931158   14.197317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450651    8.153126   14.198357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735389    8.896439   16.296239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448723    6.669797   16.313224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165156    8.897156   16.291509    ( 0.0000,  0.0000,  0.0000)
  48 H      0.186399    1.276009   20.035496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083695    2.150366   18.990007    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888137    2.120409   20.717067    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839132    4.277580   20.025527    ( 0.0000,  0.0000,  0.0000)
  52 H      3.768411    4.349902   18.768581    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599513    3.592939   20.050887    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001975    4.641610   18.958670    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434692    1.299858   20.654724    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462284    2.999345   20.563788    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495084    5.932728   20.711177    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839337    6.713196   20.959203    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797151    8.908759   20.029960    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995980    9.003350   18.991803    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693727    7.970351   20.397125    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017998    8.646602   18.952715    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679517    5.771416   20.488531    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633005    7.351712   20.518992    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310791    2.131002   19.964347    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818115    4.253979   19.807267    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114254    8.844249   19.927103    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898149    2.170834   21.047256    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135316    6.798141   21.061057    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826318    8.949837   19.977163    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118309    4.451048   19.933992    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151783    6.569475   20.847593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:17  -3.90   +inf  -266.847729    3             
iter:   2  19:15:20  -4.37  -3.13  -266.844152    3             
iter:   3  19:16:23  -5.07  -3.21  -266.836335    3             
iter:   4  19:17:26  -4.84  -3.60  -266.833783    3             
iter:   5  19:18:29  -5.47  -3.70  -266.833507    3             
iter:   6  19:19:32  -5.69  -3.82  -266.833062    2             
iter:   7  19:20:35  -5.75  -4.05  -266.832915    2             
iter:   8  19:21:38  -6.88  -3.99  -266.832873    2             
iter:   9  19:22:41  -6.06  -4.13  -266.833015    3             
iter:  10  19:23:44  -7.34  -4.39  -266.832923    2             
iter:  11  19:24:48  -7.04  -4.64  -266.832977    2             
iter:  12  19:25:51  -7.03  -4.50  -266.832899    2             
iter:  13  19:26:54  -7.46  -4.77  -266.832930    2             

Converged after 13 iterations.

Dipole moment: (22.157014, 1.191231, 0.175194) |e|*Ang

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

Kinetic:       -621.714936
Potential:     +465.984761
External:        +0.000000
XC:            -121.750931
Entropy (-ST):   -0.554240
Local:          +10.925297
--------------------------
Free energy:   -267.110050
Extrapolated:  -266.832930

Fermi level: -2.18206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.43007    0.23068
  0   295     -2.39264    0.22287
  0   296     -2.36724    0.21609
  0   297     -2.21990    0.14837

  1   294     -2.48087    0.23801
  1   295     -2.46614    0.23621
  1   296     -2.41915    0.22864
  1   297     -2.32094    0.20010


No gap

Forces in eV/Ang:
  0 Cu    0.00180   -0.00222    0.04182
  1 Cu    0.00329    0.00126    0.04253
  2 Cu   -0.00063   -0.00198    0.04276
  3 Cu    0.00039    0.00356    0.04614
  4 Cu    0.00856    0.00094   -0.00833
  5 Cu    0.00591   -0.00300   -0.00837
  6 Cu   -0.00277    0.00275   -0.00096
  7 Cu   -0.00103   -0.00521    0.00002
  8 Cu    0.00159   -0.00086    0.00074
  9 Cu   -0.00158    0.00198    0.00701
 10 Cu   -0.00155   -0.00117    0.00099
 11 Cu    0.00797   -0.00334   -0.00821
 12 Cu    0.00113    0.00103    0.00561
 13 Cu    0.00001    0.00170    0.00049
 14 Cu   -0.01260    0.00812   -0.06437
 15 Cu    0.00140    0.01674    0.01099
 16 Cu    0.00005   -0.00071    0.04599
 17 Cu    0.00233    0.00353    0.03858
 18 Cu   -0.00050    0.00287    0.04077
 19 Cu   -0.00185    0.00357    0.04544
 20 Cu   -0.00024   -0.00962   -0.00346
 21 Cu    0.00402   -0.00222    0.01313
 22 Cu   -0.00646    0.00393   -0.00389
 23 Cu   -0.00298    0.00129    0.00593
 24 Cu    0.00077   -0.00124   -0.00023
 25 Cu   -0.00090    0.00137    0.00056
 26 Cu   -0.00137   -0.00014   -0.00203
 27 Cu    0.01179   -0.00891    0.01321
 28 Cu   -0.00140   -0.00438    0.00880
 29 Cu   -0.01258   -0.01052    0.01108
 30 Cu    0.00011    0.00059    0.04666
 31 Cu   -0.00225    0.00116    0.04265
 32 Cu    0.00031   -0.00154   -0.00353
 33 Cu   -0.00162    0.00173   -0.02222
 34 Cu    0.00022    0.00226   -0.00050
 35 Cu   -0.00559   -0.00259   -0.00516
 36 Cu    0.00913    0.00002    0.00483
 37 Cu   -0.00120    0.00276    0.01231
 38 Cu    0.00155    0.00243    0.04507
 39 Cu    0.00062    0.00195    0.04739
 40 Cu   -0.00372    0.00249   -0.01249
 41 Cu    0.00788   -0.00170   -0.00501
 42 Cu    0.00570   -0.00045   -0.00356
 43 Cu    0.00451   -0.00198    0.01296
 44 Cu    0.00107    0.00492   -0.00661
 45 Cu   -0.00084    0.00156    0.01409
 46 Cu    0.00366   -0.01081    0.00170
 47 Cu    0.00381   -0.00031    0.01061
 48 H    -0.06585    0.02413    0.02661
 49 H     0.00548    0.02126   -0.03769
 50 H     0.07738    0.08638   -0.14233
 51 H    -0.51619    0.06568    0.11477
 52 H     0.41177   -0.32629    1.26960
 53 H    -0.03981   -0.01527    0.00860
 54 H     0.01167   -0.01226    0.05183
 55 H    -0.11247    0.02695   -0.12802
 56 H     0.07463   -0.12686   -0.18947
 57 H    -0.00139   -0.01294   -0.01806
 58 H     0.00101   -0.00009   -0.00586
 59 H     0.06599    0.00111    0.02276
 60 H     0.01537   -0.01012    0.06659
 61 H     0.00884    0.03368    0.00524
 62 H     0.01032    0.02929    0.02279
 63 H    -0.00616   -0.00495   -0.09261
 64 H    -0.00106    0.00196   -0.00897
 65 O    -0.08986   -0.06956    0.07138
 66 O     0.35447    0.15948   -1.28222
 67 O     0.01063    0.04884   -0.01986
 68 O    -0.00241   -0.05245   -0.00162
 69 O     0.02454    0.00557    0.01412
 70 O    -0.03609    0.06347   -0.00991
 71 O    -0.08902    0.02946   -0.01553
 72 O    -0.01595    0.03631    0.03517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166239    1.481049   14.196899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451230    3.703273   14.198521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736559    1.480839   14.201084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019274    3.703790   14.207012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307620    4.439240   16.312814    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022587    2.216930   16.320901    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734644    4.442758   16.316849    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451915    2.216649   16.307458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734453    5.929163   14.203024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022302    8.155439   14.201844    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305007    5.927919   14.206031    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588010    8.156922   14.199855    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593170    6.671585   16.302703    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306328    8.902183   16.312094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019989    6.671220   16.304838    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303849    1.479548   14.200394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590794    3.705184   14.199763    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166643    4.443519   16.300208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591623    2.218276   16.303619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165605    5.931124   14.197555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450665    8.153220   14.198215    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735381    8.896468   16.296490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448775    6.669603   16.313242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165206    8.897145   16.291702    ( 0.0000,  0.0000,  0.0000)
  48 H      0.185666    1.276300   20.035835    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084119    2.150707   18.990567    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888021    2.123705   20.714873    ( 0.0000,  0.0000,  0.0000)
  51 H      2.835732    4.278887   20.024738    ( 0.0000,  0.0000,  0.0000)
  52 H      3.773287    4.346885   18.765827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599114    3.592972   20.050912    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002281    4.641432   18.959440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.431702    1.301776   20.652559    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464180    2.997002   20.558765    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494978    5.932648   20.710886    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839565    6.713162   20.959045    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797863    8.908682   20.030253    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996183    9.003113   18.992732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693906    7.970969   20.397048    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018146    8.646957   18.952982    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679671    5.771655   20.486708    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632942    7.351480   20.518764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.308136    2.129550   19.964845    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819551    4.254429   19.813834    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114337    8.844935   19.926986    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900284    2.167067   21.048031    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135534    6.797933   21.061456    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826643    8.950928   19.977642    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116855    4.451262   19.934272    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151189    6.569730   20.848362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:34  -4.29   +inf  -266.836341    3             
iter:   2  19:29:37  -4.56  -3.23  -266.834613    3             
iter:   3  19:30:40  -5.32  -3.32  -266.829361    3             
iter:   4  19:31:43  -5.22  -3.76  -266.828400    3             
iter:   5  19:32:46  -5.90  -3.88  -266.828357    3             
iter:   6  19:33:49  -6.11  -3.96  -266.828110    2             
iter:   7  19:34:52  -6.06  -4.23  -266.828005    2             
iter:   8  19:35:54  -7.25  -4.12  -266.827997    2             
iter:   9  19:36:57  -6.28  -4.26  -266.828123    2             
iter:  10  19:38:01  -7.49  -4.49  -266.828049    2             

Converged after 10 iterations.

Dipole moment: (22.078451, 1.071614, 0.165440) |e|*Ang

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

Kinetic:       -622.091192
Potential:     +466.280090
External:        +0.000000
XC:            -121.658481
Entropy (-ST):   -0.554299
Local:          +10.918682
--------------------------
Free energy:   -267.105198
Extrapolated:  -266.828049

Fermi level: -2.19038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.43858    0.23072
  0   295     -2.40083    0.22284
  0   296     -2.37557    0.21609
  0   297     -2.22820    0.14836

  1   294     -2.48922    0.23801
  1   295     -2.47443    0.23621
  1   296     -2.42746    0.22864
  1   297     -2.32897    0.19998


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00233    0.04000
  1 Cu    0.00328    0.00135    0.04056
  2 Cu   -0.00052   -0.00206    0.04074
  3 Cu    0.00040    0.00359    0.04416
  4 Cu    0.00824    0.00128   -0.00950
  5 Cu    0.00611   -0.00260   -0.00974
  6 Cu   -0.00306    0.00293   -0.00263
  7 Cu   -0.00125   -0.00500   -0.00117
  8 Cu    0.00126   -0.00073    0.00331
  9 Cu   -0.00347   -0.00010    0.00058
 10 Cu   -0.00152   -0.00168    0.00167
 11 Cu    0.00891   -0.00395   -0.01171
 12 Cu    0.00304    0.00038    0.00220
 13 Cu    0.00168   -0.00121   -0.00128
 14 Cu   -0.00890    0.00489   -0.03905
 15 Cu   -0.00070    0.01052    0.01022
 16 Cu    0.00002   -0.00064    0.04408
 17 Cu    0.00234    0.00340    0.03646
 18 Cu   -0.00047    0.00296    0.03899
 19 Cu   -0.00193    0.00347    0.04350
 20 Cu   -0.00047   -0.00996   -0.00469
 21 Cu    0.00357   -0.00203    0.01176
 22 Cu   -0.00608    0.00410   -0.00460
 23 Cu   -0.00200    0.00368   -0.00016
 24 Cu    0.00081   -0.00091    0.00214
 25 Cu    0.00004    0.00187    0.00119
 26 Cu   -0.00108   -0.00020    0.00128
 27 Cu    0.00943   -0.00403    0.00837
 28 Cu    0.00037   -0.00461    0.00501
 29 Cu   -0.00782   -0.00505    0.00912
 30 Cu    0.00002    0.00053    0.04466
 31 Cu   -0.00225    0.00126    0.04052
 32 Cu    0.00033   -0.00145   -0.00480
 33 Cu   -0.00102    0.00215   -0.02307
 34 Cu    0.00049    0.00136    0.00211
 35 Cu   -0.00470   -0.00239   -0.00343
 36 Cu    0.00350   -0.00159    0.00063
 37 Cu   -0.00080   -0.00093    0.00612
 38 Cu    0.00155    0.00249    0.04325
 39 Cu    0.00070    0.00187    0.04551
 40 Cu   -0.00353    0.00176   -0.01336
 41 Cu    0.00794   -0.00235   -0.00617
 42 Cu    0.00579   -0.00050   -0.00455
 43 Cu    0.00263   -0.00119    0.01093
 44 Cu    0.00074    0.00479   -0.00386
 45 Cu   -0.00095    0.00161    0.00869
 46 Cu    0.00111   -0.00347    0.00011
 47 Cu    0.00208    0.00029    0.00699
 48 H    -0.06706    0.01313    0.03104
 49 H    -0.00236    0.01983   -0.06119
 50 H     0.11451    0.02644   -0.14244
 51 H    -0.41105    0.05679    0.10406
 52 H     0.41407   -0.33878    1.50188
 53 H    -0.04734   -0.02837    0.01327
 54 H     0.00720   -0.00670    0.02341
 55 H    -0.07668   -0.02364   -0.12430
 56 H     0.08145   -0.16197   -0.11253
 57 H    -0.00187   -0.00941   -0.01405
 58 H    -0.00031    0.00154   -0.00301
 59 H     0.05850    0.00095    0.02419
 60 H     0.01934   -0.00912    0.04963
 61 H     0.01014    0.03644    0.00617
 62 H     0.00944    0.02806    0.01234
 63 H     0.00272    0.00681   -0.07864
 64 H    -0.00417    0.01393   -0.00847
 65 O    -0.05455   -0.03882    0.07780
 66 O     0.23195    0.16073   -1.54176
 67 O     0.01016    0.04327   -0.00847
 68 O    -0.10706    0.11641   -0.05677
 69 O     0.02337    0.00689    0.00637
 70 O    -0.04803    0.05454   -0.00592
 71 O    -0.05611    0.02754    0.00562
 72 O    -0.01666    0.01122    0.02129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166266    1.481025   14.196880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451247    3.703349   14.198726    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736526    1.480807   14.201072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019361    3.703768   14.206960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307702    4.439270   16.312805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022629    2.216885   16.320800    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734259    4.443000   16.315888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451913    2.216914   16.307574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734390    5.929125   14.203213    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022321    8.155414   14.201809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304989    5.927943   14.206007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587977    8.156928   14.199788    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593394    6.671460   16.302864    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306316    8.902124   16.312207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019764    6.671068   16.304986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303857    1.479600   14.200348    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590700    3.705147   14.199647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166836    4.443538   16.300300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591586    2.218296   16.303780    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165692    5.931086   14.197796    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450682    8.153293   14.198081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735368    8.896495   16.296683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448829    6.669399   16.313296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165253    8.897132   16.291843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.184931    1.276509   20.036246    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084365    2.150963   18.991067    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888221    2.126735   20.712861    ( 0.0000,  0.0000,  0.0000)
  51 H      2.831358    4.280134   20.024498    ( 0.0000,  0.0000,  0.0000)
  52 H      3.777564    4.343855   18.767084    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598612    3.592838   20.051046    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002546    4.641300   18.960353    ( 0.0000,  0.0000,  0.0000)
  55 H      4.428873    1.303518   20.650555    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465771    2.994996   20.553253    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494804    5.932485   20.710723    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839600    6.713023   20.958902    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798732    8.908265   20.030627    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996465    9.002627   18.993847    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693952    7.971399   20.397071    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018242    8.647040   18.953276    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679842    5.771587   20.484699    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632823    7.351062   20.518594    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305803    2.128037   19.965676    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821736    4.255324   19.813009    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114409    8.845427   19.926826    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901613    2.164437   21.048518    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135664    6.797750   21.061832    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826746    8.951715   19.978100    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115254    4.451595   19.934665    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150596    6.569709   20.849080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:54  -4.71   +inf  -266.838055    3             
iter:   2  19:44:57  -6.06  -3.83  -266.837769    3             
iter:   3  19:46:00  -5.69  -3.92  -266.837983    3             
iter:   4  19:47:03  -5.66  -3.74  -266.837374    3             
iter:   5  19:48:06  -6.28  -4.05  -266.837307    3             
iter:   6  19:49:08  -6.27  -4.27  -266.837247    2             
iter:   7  19:50:11  -6.64  -4.49  -266.837174    2             
iter:   8  19:51:14  -7.59  -4.45  -266.837169    2             

Converged after 8 iterations.

Dipole moment: (22.009841, 0.999374, 0.163681) |e|*Ang

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

Kinetic:       -621.772234
Potential:     +465.967728
External:        +0.000000
XC:            -121.675390
Entropy (-ST):   -0.554389
Local:          +10.919921
--------------------------
Free energy:   -267.114364
Extrapolated:  -266.837169

Fermi level: -2.19191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44009    0.23071
  0   295     -2.40250    0.22287
  0   296     -2.37727    0.21614
  0   297     -2.22985    0.14843

  1   294     -2.49083    0.23802
  1   295     -2.47592    0.23620
  1   296     -2.42902    0.22865
  1   297     -2.33061    0.20003


No gap

Forces in eV/Ang:
  0 Cu    0.00189   -0.00201    0.03758
  1 Cu    0.00384    0.00139    0.03847
  2 Cu   -0.00104   -0.00176    0.03863
  3 Cu    0.00009    0.00349    0.04186
  4 Cu    0.00832    0.00127   -0.00960
  5 Cu    0.00579   -0.00223   -0.01097
  6 Cu   -0.00296    0.00228   -0.00421
  7 Cu   -0.00071   -0.00461   -0.00223
  8 Cu    0.00091   -0.00027    0.00336
  9 Cu   -0.00407   -0.00063   -0.00148
 10 Cu   -0.00137   -0.00108    0.00173
 11 Cu    0.00782   -0.00401   -0.01206
 12 Cu    0.00007    0.00064   -0.00206
 13 Cu   -0.00046    0.00198   -0.00617
 14 Cu   -0.00756    0.00429   -0.04909
 15 Cu    0.00079    0.01196    0.00603
 16 Cu    0.00021   -0.00095    0.04143
 17 Cu    0.00211    0.00344    0.03402
 18 Cu   -0.00015    0.00274    0.03642
 19 Cu   -0.00145    0.00338    0.04100
 20 Cu   -0.00035   -0.00943   -0.00612
 21 Cu    0.00330   -0.00232    0.01131
 22 Cu   -0.00588    0.00390   -0.00563
 23 Cu   -0.00235    0.00486   -0.00138
 24 Cu    0.00008   -0.00077    0.00304
 25 Cu   -0.00026    0.00201    0.00193
 26 Cu   -0.00035   -0.00015    0.00223
 27 Cu    0.00903   -0.00433    0.00422
 28 Cu   -0.00022   -0.00567   -0.00083
 29 Cu   -0.00875   -0.00631    0.00447
 30 Cu    0.00042    0.00082    0.04278
 31 Cu   -0.00251    0.00112    0.03844
 32 Cu    0.00011   -0.00097   -0.00612
 33 Cu   -0.00120    0.00183   -0.02371
 34 Cu    0.00070    0.00060    0.00162
 35 Cu   -0.00309   -0.00248   -0.00332
 36 Cu    0.00517   -0.00116   -0.00192
 37 Cu   -0.00019    0.00040    0.00140
 38 Cu    0.00103    0.00222    0.04059
 39 Cu    0.00045    0.00191    0.04307
 40 Cu   -0.00371    0.00189   -0.01409
 41 Cu    0.00800   -0.00247   -0.00652
 42 Cu    0.00586   -0.00077   -0.00404
 43 Cu    0.00332   -0.00095    0.01004
 44 Cu    0.00075    0.00350   -0.00212
 45 Cu   -0.00131    0.00009    0.00260
 46 Cu    0.00223   -0.00406   -0.00299
 47 Cu    0.00301   -0.00075    0.00027
 48 H    -0.06390   -0.00426    0.03568
 49 H    -0.00612    0.01778   -0.06947
 50 H     0.13168   -0.02478   -0.13831
 51 H    -0.19266    0.04910    0.05166
 52 H     0.40117   -0.32506    1.43979
 53 H    -0.05284   -0.03671    0.01666
 54 H     0.00060    0.00011   -0.01195
 55 H    -0.04421   -0.06405   -0.11958
 56 H     0.09270   -0.19390   -0.04810
 57 H    -0.00375   -0.00320   -0.00967
 58 H     0.00256    0.00378   -0.00022
 59 H     0.03943    0.00073    0.02481
 60 H     0.02358   -0.00810    0.02406
 61 H     0.01244    0.04172    0.00497
 62 H     0.00823    0.02614   -0.00183
 63 H     0.01600    0.02331   -0.06621
 64 H    -0.00673    0.02520   -0.00789
 65 O    -0.03659   -0.00415    0.07241
 66 O     0.01904    0.13438   -1.39436
 67 O     0.00752    0.03652    0.01088
 68 O    -0.18142    0.25399   -0.11846
 69 O     0.01833    0.00425    0.00032
 70 O    -0.04403    0.04900    0.01185
 71 O    -0.01985    0.01641    0.03875
 72 O    -0.02371   -0.01608    0.00850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166300    1.481009   14.196857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451265    3.703435   14.198928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736485    1.480780   14.201051    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019433    3.703757   14.206905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307800    4.439314   16.312720    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022672    2.216836   16.320590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733742    4.443310   16.315347    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451914    2.217212   16.307657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734321    5.929082   14.203405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022336    8.155373   14.201774    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304953    5.927971   14.205975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587940    8.156940   14.199707    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593640    6.671337   16.302979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306303    8.902048   16.312258    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019513    6.670897   16.305125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303865    1.479660   14.200287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590615    3.705114   14.199532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167080    4.443564   16.300415    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591548    2.218318   16.303871    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165799    5.931042   14.198066    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450705    8.153348   14.197948    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735347    8.896516   16.296815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448899    6.669158   16.313380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165307    8.897109   16.291916    ( 0.0000,  0.0000,  0.0000)
  48 H      0.184110    1.276582   20.036806    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084438    2.151156   18.991486    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888882    2.129593   20.710782    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826446    4.281427   20.024576    ( 0.0000,  0.0000,  0.0000)
  52 H      3.781849    4.340371   18.772969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597908    3.592475   20.051324    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002771    4.641231   18.961346    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426028    1.305074   20.648473    ( 0.0000,  0.0000,  0.0000)
  56 H      4.467307    2.992895   20.546928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494533    5.932246   20.710688    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839461    6.712778   20.958773    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799781    8.907463   20.031133    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996881    9.001844   18.995161    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693883    7.971724   20.397193    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018291    8.646862   18.953567    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680109    5.771287   20.482327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632621    7.350475   20.518462    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303621    2.126456   19.966939    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823959    4.256697   19.804604    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114470    8.845757   19.926697    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901846    2.163430   21.048426    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135701    6.797565   21.062198    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826635    8.952275   19.978669    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113489    4.452043   19.935373    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149899    6.569284   20.849766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:15  -4.16   +inf  -266.871715    3             
iter:   2  20:00:18  -4.43  -3.15  -266.866986    2             
iter:   3  20:01:21  -5.16  -3.25  -266.860765    2             
iter:   4  20:02:24  -4.62  -3.67  -266.859435    3             
iter:   5  20:03:27  -5.52  -3.70  -266.858551    3             
iter:   6  20:04:30  -5.40  -3.86  -266.858656    3             
iter:   7  20:05:33  -6.32  -4.12  -266.858437    2             
iter:   8  20:06:36  -6.74  -4.33  -266.858449    2             
iter:   9  20:07:39  -6.86  -4.38  -266.858401    2             
iter:  10  20:08:42  -7.18  -4.58  -266.858387    2             
iter:  11  20:09:45  -7.90  -4.74  -266.858365    2             

Converged after 11 iterations.

Dipole moment: (21.945982, 0.969117, 0.167212) |e|*Ang

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

Kinetic:       -621.839167
Potential:     +466.034435
External:        +0.000000
XC:            -121.703318
Entropy (-ST):   -0.554233
Local:          +10.926802
--------------------------
Free energy:   -267.135482
Extrapolated:  -266.858365

Fermi level: -2.18771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.43538    0.23062
  0   295     -2.39859    0.22294
  0   296     -2.37312    0.21615
  0   297     -2.22557    0.14839

  1   294     -2.48651    0.23801
  1   295     -2.47171    0.23620
  1   296     -2.42478    0.22864
  1   297     -2.32672    0.20015


No gap

Forces in eV/Ang:
  0 Cu    0.00179   -0.00235    0.04056
  1 Cu    0.00335    0.00178    0.04133
  2 Cu   -0.00061   -0.00214    0.04147
  3 Cu    0.00040    0.00393    0.04484
  4 Cu    0.00805    0.00172   -0.00786
  5 Cu    0.00589   -0.00237   -0.00934
  6 Cu   -0.00299    0.00298   -0.00254
  7 Cu   -0.00093   -0.00489   -0.00024
  8 Cu    0.00032   -0.00008    0.00298
  9 Cu   -0.00502   -0.00197   -0.00321
 10 Cu   -0.00121   -0.00107    0.00158
 11 Cu    0.00821   -0.00383   -0.01130
 12 Cu   -0.00374    0.00007    0.00505
 13 Cu   -0.00247    0.00597    0.00050
 14 Cu   -0.00225    0.00152   -0.05985
 15 Cu    0.00267    0.01244    0.00997
 16 Cu    0.00007   -0.00048    0.04466
 17 Cu    0.00226    0.00297    0.03732
 18 Cu   -0.00038    0.00313    0.03953
 19 Cu   -0.00179    0.00299    0.04412
 20 Cu   -0.00034   -0.01008   -0.00417
 21 Cu    0.00339   -0.00204    0.01306
 22 Cu   -0.00576    0.00426   -0.00344
 23 Cu   -0.00111    0.00564   -0.00341
 24 Cu    0.00040   -0.00029    0.00236
 25 Cu    0.00062    0.00188    0.00153
 26 Cu   -0.00027   -0.00052    0.00203
 27 Cu    0.00673   -0.00572    0.00881
 28 Cu   -0.00085   -0.00548    0.00291
 29 Cu   -0.00746   -0.00845    0.00879
 30 Cu    0.00010    0.00044    0.04550
 31 Cu   -0.00233    0.00164    0.04151
 32 Cu    0.00023   -0.00122   -0.00410
 33 Cu   -0.00089    0.00246   -0.02168
 34 Cu    0.00115    0.00002    0.00115
 35 Cu   -0.00264   -0.00207   -0.00377
 36 Cu    0.00390   -0.00205    0.00465
 37 Cu   -0.00026    0.00228    0.00769
 38 Cu    0.00139    0.00266    0.04380
 39 Cu    0.00064    0.00144    0.04612
 40 Cu   -0.00382    0.00108   -0.01204
 41 Cu    0.00810   -0.00310   -0.00480
 42 Cu    0.00565   -0.00066   -0.00234
 43 Cu    0.00128   -0.00079    0.00719
 44 Cu    0.00039    0.00371   -0.00249
 45 Cu   -0.00121    0.00091    0.00777
 46 Cu    0.00292   -0.00417    0.00163
 47 Cu    0.00355    0.00001    0.00358
 48 H    -0.05683   -0.02626    0.03941
 49 H    -0.00596    0.01550   -0.06049
 50 H     0.12002   -0.06991   -0.12684
 51 H     0.09251    0.04387   -0.04642
 52 H     0.36221   -0.28036    1.04081
 53 H    -0.05358   -0.03642    0.01725
 54 H    -0.00587    0.00571   -0.04326
 55 H    -0.00988   -0.09052   -0.11120
 56 H     0.10145   -0.20924    0.00266
 57 H    -0.00642    0.00471   -0.00641
 58 H     0.00907    0.00669    0.00142
 59 H     0.00734    0.00140    0.02304
 60 H     0.02668   -0.00637   -0.00688
 61 H     0.01552    0.04866    0.00107
 62 H     0.00709    0.02515   -0.01569
 63 H     0.03076    0.04012   -0.05824
 64 H    -0.00612    0.03261   -0.00740
 65 O    -0.03570    0.03529    0.04602
 66 O    -0.24803    0.08521   -0.85518
 67 O     0.00315    0.02998    0.02802
 68 O    -0.21108    0.34492   -0.17976
 69 O     0.00787   -0.00068   -0.00449
 70 O    -0.01784    0.04834    0.03432
 71 O     0.00675   -0.00156    0.06595
 72 O    -0.03437   -0.04024   -0.00456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166340    1.481000   14.196833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451279    3.703524   14.199120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736435    1.480758   14.201023    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019499    3.703755   14.206844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307891    4.439371   16.312598    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022703    2.216811   16.320298    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733100    4.443686   16.315156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451929    2.217564   16.307738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734249    5.929041   14.203592    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022349    8.155318   14.201739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304904    5.928006   14.205935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587900    8.156953   14.199611    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593905    6.671203   16.303080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306286    8.901948   16.312266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019231    6.670686   16.305289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303874    1.479727   14.200209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590540    3.705088   14.199411    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167380    4.443589   16.300594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591507    2.218353   16.303926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165921    5.930990   14.198365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450732    8.153387   14.197812    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735316    8.896537   16.296914    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448993    6.668872   16.313523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165375    8.897080   16.291939    ( 0.0000,  0.0000,  0.0000)
  48 H      0.183169    1.276374   20.037583    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084327    2.151292   18.991786    ( 0.0000,  0.0000,  0.0000)
  50 H      5.890092    2.131994   20.708530    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822523    4.282787   20.024441    ( 0.0000,  0.0000,  0.0000)
  52 H      3.786447    4.336242   18.783009    ( 0.0000,  0.0000,  0.0000)
  53 H      0.596925    3.591832   20.051775    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002918    4.641261   18.962221    ( 0.0000,  0.0000,  0.0000)
  55 H      4.423311    1.306224   20.646213    ( 0.0000,  0.0000,  0.0000)
  56 H      4.468949    2.990371   20.539972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494141    5.931974   20.710793    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839188    6.712446   20.958667    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800865    8.906268   20.031795    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997485    9.000753   18.996519    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693729    7.972033   20.397399    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018295    8.646436   18.953768    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680589    5.770877   20.479542    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632326    7.349783   20.518363    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301556    2.125042   19.968585    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824582    4.258409   19.789911    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114501    8.845918   19.926720    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900519    2.165012   21.047190    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135599    6.797354   21.062525    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826415    8.952659   19.979507    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111693    4.452521   19.936624    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148998    6.568271   20.850348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:35  -3.84   +inf  -266.894675    3             
iter:   2  20:15:38  -4.36  -3.11  -266.887604    3             
iter:   3  20:16:41  -4.96  -3.19  -266.880988    3             
iter:   4  20:17:44  -4.67  -3.51  -266.876710    3             
iter:   5  20:18:47  -5.13  -3.60  -266.875388    3             
iter:   6  20:19:50  -5.29  -3.73  -266.875244    3             
iter:   7  20:20:53  -5.62  -3.96  -266.875386    2             
iter:   8  20:21:56  -6.27  -3.98  -266.875184    2             
iter:   9  20:22:59  -5.86  -4.09  -266.874916    3             
iter:  10  20:24:02  -6.97  -4.32  -266.874937    2             
iter:  11  20:25:05  -7.18  -4.53  -266.874893    2             
iter:  12  20:26:08  -7.23  -4.64  -266.874928    2             
iter:  13  20:27:11  -7.32  -4.69  -266.874895    2             
iter:  14  20:28:14  -7.49  -4.87  -266.874914    2             

Converged after 14 iterations.

Dipole moment: (21.890792, 0.977569, 0.177828) |e|*Ang

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

Kinetic:       -621.475450
Potential:     +465.786882
External:        +0.000000
XC:            -121.832945
Entropy (-ST):   -0.554120
Local:          +10.923659
--------------------------
Free energy:   -267.151974
Extrapolated:  -266.874914

Fermi level: -2.17904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.42603    0.23050
  0   295     -2.39043    0.22306
  0   296     -2.36457    0.21619
  0   297     -2.21691    0.14839

  1   294     -2.47778    0.23800
  1   295     -2.46308    0.23621
  1   296     -2.41614    0.22865
  1   297     -2.31819    0.20021


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00242    0.03988
  1 Cu    0.00331    0.00194    0.04008
  2 Cu   -0.00028   -0.00205    0.04033
  3 Cu    0.00039    0.00414    0.04372
  4 Cu    0.00776    0.00201   -0.00839
  5 Cu    0.00585   -0.00220   -0.00991
  6 Cu   -0.00309    0.00325   -0.00324
  7 Cu   -0.00102   -0.00485   -0.00056
  8 Cu   -0.00067   -0.00085    0.00486
  9 Cu   -0.00648   -0.00362   -0.00599
 10 Cu   -0.00110   -0.00254    0.00204
 11 Cu    0.00880   -0.00419   -0.01232
 12 Cu   -0.00047   -0.00046    0.00500
 13 Cu   -0.00042    0.00218    0.00323
 14 Cu    0.00248   -0.00123   -0.07225
 15 Cu   -0.00063    0.00533    0.01019
 16 Cu    0.00031   -0.00049    0.04367
 17 Cu    0.00234    0.00240    0.03636
 18 Cu   -0.00049    0.00325    0.03846
 19 Cu   -0.00195    0.00275    0.04303
 20 Cu   -0.00034   -0.01030   -0.00453
 21 Cu    0.00324   -0.00188    0.01260
 22 Cu   -0.00555    0.00451   -0.00343
 23 Cu   -0.00030    0.00737   -0.00644
 24 Cu    0.00089    0.00095    0.00375
 25 Cu    0.00249    0.00279    0.00211
 26 Cu    0.00003   -0.00045    0.00489
 27 Cu    0.00534   -0.00165    0.00880
 28 Cu    0.00117   -0.00548    0.00471
 29 Cu   -0.00251   -0.00205    0.00775
 30 Cu   -0.00022    0.00051    0.04430
 31 Cu   -0.00228    0.00217    0.04066
 32 Cu    0.00036   -0.00127   -0.00481
 33 Cu   -0.00050    0.00270   -0.02194
 34 Cu    0.00202   -0.00156    0.00271
 35 Cu   -0.00195   -0.00214   -0.00298
 36 Cu   -0.00354   -0.00297    0.00357
 37 Cu    0.00064   -0.00122    0.00890
 38 Cu    0.00126    0.00270    0.04296
 39 Cu    0.00072    0.00111    0.04507
 40 Cu   -0.00388    0.00063   -0.01211
 41 Cu    0.00815   -0.00355   -0.00480
 42 Cu    0.00557   -0.00069   -0.00265
 43 Cu   -0.00130    0.00037    0.00553
 44 Cu   -0.00037    0.00452   -0.00057
 45 Cu   -0.00153    0.00096    0.00912
 46 Cu   -0.00113    0.00403    0.00113
 47 Cu    0.00191    0.00064    0.00616
 48 H    -0.05001   -0.04530    0.04349
 49 H    -0.00234    0.01357   -0.03444
 50 H     0.07171   -0.09435   -0.10609
 51 H     0.32630    0.04516   -0.16944
 52 H     0.28951   -0.20363    0.24267
 53 H    -0.04610   -0.02363    0.01743
 54 H    -0.00684    0.00675   -0.04960
 55 H     0.01805   -0.08725   -0.09577
 56 H     0.09708   -0.19050    0.02259
 57 H    -0.00766    0.00952   -0.00479
 58 H     0.01827    0.00898    0.00309
 59 H    -0.03208    0.00421    0.02173
 60 H     0.02749   -0.00419   -0.03115
 61 H     0.01855    0.05421   -0.00246
 62 H     0.00706    0.02656   -0.02186
 63 H     0.03945    0.04893   -0.05859
 64 H    -0.00079    0.02890   -0.00416
 65 O    -0.04181    0.06550    0.00603
 66 O    -0.43515    0.00310    0.11715
 67 O    -0.00112    0.02589    0.03652
 68 O    -0.17315    0.33335   -0.22457
 69 O    -0.00476   -0.00218   -0.00499
 70 O     0.01985    0.04830    0.05110
 71 O     0.02634   -0.02656    0.07233
 72 O    -0.04296   -0.04390   -0.01324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166378    1.480991   14.196832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451265    3.703599   14.199275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736374    1.480726   14.200998    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019585    3.703750   14.206742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307991    4.439435   16.312459    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022732    2.216794   16.319962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732381    4.444100   16.315010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451938    2.217940   16.307849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734179    5.929029   14.203744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022364    8.155258   14.201721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304860    5.928058   14.205897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587858    8.156967   14.199533    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594197    6.671073   16.303196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306279    8.901813   16.312262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018941    6.670466   16.305491    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303896    1.479787   14.200133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590470    3.705059   14.199280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167677    4.443600   16.300833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591471    2.218377   16.303985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166038    5.930938   14.198698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450758    8.153431   14.197681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735271    8.896560   16.297021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449084    6.668602   16.313719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165453    8.897050   16.291952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.182019    1.275707   20.038685    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084081    2.151411   18.992013    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891703    2.133646   20.705918    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821572    4.284330   20.023006    ( 0.0000,  0.0000,  0.0000)
  52 H      3.791855    4.331316   18.793185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595616    3.590960   20.052418    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002978    4.641395   18.962823    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420883    1.306824   20.643597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.470937    2.987040   20.532641    ( 0.0000,  0.0000,  0.0000)
  57 H      0.493621    5.931728   20.711002    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838908    6.712084   20.958597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801684    8.904783   20.032640    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998323    8.999413   18.997698    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693577    7.972517   20.397647    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018283    8.645898   18.953802    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681399    5.770569   20.476247    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631978    7.349075   20.518295    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299431    2.124112   19.970362    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821663    4.259975   19.775317    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114483    8.845996   19.927018    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897582    2.169664   21.044114    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135307    6.797108   21.062806    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826356    8.953045   19.980799    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110051    4.452818   19.938562    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147761    6.566636   20.850765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:57  -3.73   +inf  -266.907082    3             
iter:   2  20:31:00  -4.04  -2.96  -266.893996    3             
iter:   3  20:32:03  -4.72  -3.04  -266.878741    3             
iter:   4  20:33:06  -4.53  -3.45  -266.873131    3             
iter:   5  20:34:09  -5.01  -3.55  -266.871409    3             
iter:   6  20:35:12  -5.17  -3.65  -266.871095    2             
iter:   7  20:36:15  -5.44  -3.89  -266.871323    2             
iter:   8  20:37:18  -6.10  -3.88  -266.871024    2             
iter:   9  20:38:21  -5.76  -3.98  -266.870637    2             
iter:  10  20:39:24  -7.03  -4.29  -266.870658    2             
iter:  11  20:40:27  -6.94  -4.39  -266.870593    2             
iter:  12  20:41:30  -7.32  -4.53  -266.870635    2             
iter:  13  20:42:33  -7.21  -4.59  -266.870636    2             
iter:  14  20:43:36  -7.72  -4.91  -266.870621    2             

Converged after 14 iterations.

Dipole moment: (21.843308, 1.001821, 0.186495) |e|*Ang

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

Kinetic:       -620.687548
Potential:     +465.217105
External:        +0.000000
XC:            -122.047077
Entropy (-ST):   -0.554052
Local:          +10.923925
--------------------------
Free energy:   -267.147647
Extrapolated:  -266.870621

Fermi level: -2.17172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.41811    0.23039
  0   295     -2.38359    0.22318
  0   296     -2.35734    0.21621
  0   297     -2.20963    0.14842

  1   294     -2.47043    0.23800
  1   295     -2.45577    0.23621
  1   296     -2.40884    0.22865
  1   297     -2.31110    0.20030


No gap

Forces in eV/Ang:
  0 Cu    0.00174   -0.00243    0.04018
  1 Cu    0.00332    0.00186    0.03998
  2 Cu   -0.00004   -0.00198    0.04026
  3 Cu    0.00037    0.00405    0.04362
  4 Cu    0.00753    0.00214   -0.00829
  5 Cu    0.00581   -0.00206   -0.01043
  6 Cu   -0.00328    0.00319   -0.00382
  7 Cu   -0.00106   -0.00482   -0.00085
  8 Cu   -0.00113   -0.00096    0.00529
  9 Cu   -0.00672   -0.00449   -0.00679
 10 Cu   -0.00094   -0.00284    0.00228
 11 Cu    0.00794   -0.00390   -0.01115
 12 Cu   -0.00140   -0.00094    0.00518
 13 Cu   -0.00070    0.00264    0.00508
 14 Cu    0.00777   -0.00379   -0.08716
 15 Cu   -0.00089    0.00236    0.00985
 16 Cu    0.00051   -0.00052    0.04371
 17 Cu    0.00236    0.00217    0.03644
 18 Cu   -0.00048    0.00333    0.03850
 19 Cu   -0.00202    0.00276    0.04299
 20 Cu   -0.00037   -0.01024   -0.00493
 21 Cu    0.00295   -0.00175    0.01272
 22 Cu   -0.00527    0.00477   -0.00310
 23 Cu    0.00024    0.00794   -0.00722
 24 Cu    0.00067    0.00170    0.00428
 25 Cu    0.00334    0.00296    0.00285
 26 Cu    0.00053   -0.00065    0.00613
 27 Cu    0.00361   -0.00064    0.00831
 28 Cu    0.00135   -0.00549    0.00479
 29 Cu   -0.00011   -0.00004    0.00660
 30 Cu   -0.00042    0.00059    0.04419
 31 Cu   -0.00229    0.00236    0.04094
 32 Cu    0.00044   -0.00136   -0.00558
 33 Cu   -0.00008    0.00272   -0.02183
 34 Cu    0.00231   -0.00255    0.00284
 35 Cu   -0.00106   -0.00194   -0.00255
 36 Cu   -0.00749   -0.00352    0.00293
 37 Cu    0.00088   -0.00164    0.00950
 38 Cu    0.00106    0.00271    0.04305
 39 Cu    0.00075    0.00113    0.04510
 40 Cu   -0.00389    0.00033   -0.01195
 41 Cu    0.00820   -0.00386   -0.00454
 42 Cu    0.00557   -0.00067   -0.00211
 43 Cu   -0.00257    0.00087    0.00389
 44 Cu   -0.00062    0.00447    0.00057
 45 Cu   -0.00148    0.00078    0.00959
 46 Cu   -0.00235    0.00806    0.00043
 47 Cu    0.00172    0.00076    0.00632
 48 H    -0.05216   -0.04801    0.04665
 49 H     0.00236    0.01253   -0.00112
 50 H    -0.00583   -0.09112   -0.07900
 51 H     0.36790    0.05105   -0.25365
 52 H     0.20687   -0.11901   -0.71255
 53 H    -0.03274    0.00196    0.01770
 54 H    -0.00326   -0.00044   -0.01224
 55 H     0.03584   -0.04844   -0.07297
 56 H     0.05107   -0.09629   -0.00998
 57 H    -0.00633    0.00628   -0.00559
 58 H     0.02312    0.00936    0.00461
 59 H    -0.05988    0.00933    0.02287
 60 H     0.02537   -0.00301   -0.03128
 61 H     0.01821    0.05208   -0.00165
 62 H     0.00847    0.03088   -0.01171
 63 H     0.03118    0.03475   -0.06949
 64 H     0.00825    0.01353    0.00288
 65 O    -0.04596    0.06910   -0.03359
 66 O    -0.39337   -0.08098    1.19354
 67 O    -0.00379    0.02646    0.02582
 68 O    -0.05582    0.17534   -0.22227
 69 O    -0.01421    0.00308   -0.00337
 70 O     0.05397    0.04981    0.04722
 71 O     0.02155   -0.04991    0.03717
 72 O    -0.04125   -0.01468   -0.01353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166409    1.480976   14.196871    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451203    3.703641   14.199378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736305    1.480673   14.200987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019720    3.703722   14.206566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308082    4.439495   16.312345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022756    2.216797   16.319647    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731695    4.444498   16.314338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451940    2.218330   16.308027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734112    5.929074   14.203841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022384    8.155208   14.201737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304839    5.928133   14.205879    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587819    8.156976   14.199500    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594514    6.670945   16.303364    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306285    8.901632   16.312281    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018654    6.670248   16.305743    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303935    1.479826   14.200075    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590398    3.705018   14.199133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167917    4.443583   16.301107    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591442    2.218387   16.304101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166135    5.930892   14.199060    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450779    8.153503   14.197559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735213    8.896587   16.297187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449156    6.668396   16.313933    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165543    8.897024   16.291999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180490    1.274597   20.040176    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083818    2.151596   18.992296    ( 0.0000,  0.0000,  0.0000)
  50 H      5.893191    2.134519   20.702800    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823928    4.286243   20.019404    ( 0.0000,  0.0000,  0.0000)
  52 H      3.798542    4.325641   18.796564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594044    3.590098   20.053229    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003000    4.641542   18.963360    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418818    1.307066   20.640499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.473206    2.983141   20.525049    ( 0.0000,  0.0000,  0.0000)
  57 H      0.493027    5.931521   20.711211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838778    6.711769   20.958571    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801980    8.903275   20.033681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999381    8.997980   18.998626    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693534    7.973360   20.397900    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018320    8.645519   18.953739    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682481    5.770465   20.472351    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631686    7.348403   20.518272    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297010    2.123768   19.971869    ( 0.0000,  0.0000,  0.0000)
  66 O      3.815344    4.260768   19.770802    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114419    8.846203   19.927532    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894095    2.175954   21.039110    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134844    6.796885   21.063056    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826764    8.953731   19.982508    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108582    4.452694   19.940849    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146176    6.564791   20.851044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:43  -4.01   +inf  -266.884768    3             
iter:   2  20:46:46  -4.39  -3.13  -266.878881    3             
iter:   3  20:47:49  -5.09  -3.21  -266.872526    3             
iter:   4  20:48:52  -4.91  -3.58  -266.869979    3             
iter:   5  20:49:55  -5.33  -3.70  -266.869202    3             
iter:   6  20:50:58  -5.76  -3.79  -266.869010    2             
iter:   7  20:52:01  -5.66  -4.11  -266.869340    2             
iter:   8  20:53:04  -6.54  -3.99  -266.869147    2             
iter:   9  20:54:07  -6.03  -4.10  -266.868887    2             
iter:  10  20:55:10  -7.03  -4.47  -266.868913    2             
iter:  11  20:56:13  -6.93  -4.55  -266.868856    2             
iter:  12  20:57:16  -7.63  -4.57  -266.868886    2             

Converged after 12 iterations.

Dipole moment: (21.797081, 0.997780, 0.184901) |e|*Ang

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

Kinetic:       -620.092205
Potential:     +464.775010
External:        +0.000000
XC:            -122.204313
Entropy (-ST):   -0.554052
Local:          +10.929648
--------------------------
Free energy:   -267.145912
Extrapolated:  -266.868886

Fermi level: -2.17220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.41837    0.23035
  0   295     -2.38429    0.22323
  0   296     -2.35788    0.21623
  0   297     -2.21015    0.14844

  1   294     -2.47092    0.23800
  1   295     -2.45618    0.23620
  1   296     -2.40931    0.22865
  1   297     -2.31184    0.20040


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00224    0.04182
  1 Cu    0.00334    0.00102    0.04181
  2 Cu   -0.00008   -0.00188    0.04196
  3 Cu    0.00047    0.00319    0.04541
  4 Cu    0.00719    0.00170   -0.00715
  5 Cu    0.00585   -0.00217   -0.01044
  6 Cu   -0.00336    0.00242   -0.00406
  7 Cu   -0.00118   -0.00514   -0.00076
  8 Cu   -0.00052   -0.00036    0.00404
  9 Cu   -0.00595   -0.00491   -0.00618
 10 Cu   -0.00094   -0.00180    0.00238
 11 Cu    0.00576   -0.00306   -0.00828
 12 Cu   -0.00548   -0.00151    0.00711
 13 Cu   -0.00339    0.00720    0.00593
 14 Cu    0.01358   -0.00635   -0.10220
 15 Cu    0.00177    0.00318    0.00896
 16 Cu    0.00043   -0.00062    0.04530
 17 Cu    0.00233    0.00299    0.03825
 18 Cu   -0.00036    0.00325    0.04044
 19 Cu   -0.00201    0.00356    0.04470
 20 Cu   -0.00047   -0.00965   -0.00485
 21 Cu    0.00252   -0.00129    0.01375
 22 Cu   -0.00480    0.00534   -0.00206
 23 Cu    0.00066    0.00781   -0.00670
 24 Cu   -0.00044    0.00171    0.00358
 25 Cu    0.00282    0.00241    0.00389
 26 Cu    0.00123   -0.00127    0.00469
 27 Cu    0.00157   -0.00374    0.01049
 28 Cu   -0.00097   -0.00516    0.00665
 29 Cu   -0.00004   -0.00246    0.00584
 30 Cu   -0.00042    0.00075    0.04586
 31 Cu   -0.00239    0.00148    0.04264
 32 Cu    0.00052   -0.00163   -0.00572
 33 Cu    0.00032    0.00218   -0.02108
 34 Cu    0.00170   -0.00286    0.00135
 35 Cu    0.00006   -0.00129   -0.00175
 36 Cu   -0.00874   -0.00398    0.00541
 37 Cu    0.00067    0.00201    0.01407
 38 Cu    0.00103    0.00268    0.04478
 39 Cu    0.00077    0.00197    0.04694
 40 Cu   -0.00380    0.00041   -0.01103
 41 Cu    0.00820   -0.00351   -0.00389
 42 Cu    0.00554   -0.00041   -0.00039
 43 Cu   -0.00235    0.00070    0.00219
 44 Cu   -0.00017    0.00361    0.00052
 45 Cu   -0.00118    0.00110    0.01290
 46 Cu   -0.00092    0.00784    0.00019
 47 Cu    0.00375    0.00089    0.00824
 48 H    -0.06699   -0.02776    0.04565
 49 H     0.00570    0.01181    0.02146
 50 H    -0.08528   -0.07440   -0.05207
 51 H     0.13530    0.05631   -0.22746
 52 H     0.16191   -0.08300   -1.06236
 53 H    -0.02131    0.02978    0.01669
 54 H    -0.00213   -0.01409    0.05294
 55 H     0.05130    0.00857   -0.04538
 56 H    -0.04155    0.07356   -0.08230
 57 H    -0.00417   -0.00086   -0.00736
 58 H     0.01710    0.00888    0.00532
 59 H    -0.05741    0.01692    0.02431
 60 H     0.02005   -0.00308   -0.00575
 61 H     0.01287    0.04024    0.00419
 62 H     0.01046    0.03751    0.01110
 63 H     0.00850    0.00302   -0.08192
 64 H     0.01585   -0.00096    0.01027
 65 O    -0.02785    0.03847   -0.06151
 66 O    -0.06631   -0.09967    1.51692
 67 O    -0.00242    0.03493   -0.00545
 68 O     0.12045   -0.11603   -0.14307
 69 O    -0.01320    0.01456   -0.00404
 70 O     0.05982    0.05123    0.01395
 71 O    -0.01569   -0.06268   -0.03521
 72 O    -0.02356    0.03545   -0.00329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166435    1.480960   14.196946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451089    3.703639   14.199425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736227    1.480605   14.200997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019900    3.703671   14.206324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308122    4.439541   16.312291    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022747    2.216868   16.319378    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731123    4.444844   16.312813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451959    2.218746   16.308282    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734052    5.929187   14.203880    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022398    8.155173   14.201784    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304843    5.928231   14.205895    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587793    8.156974   14.199508    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594841    6.670785   16.303622    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306283    8.901404   16.312355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018369    6.670008   16.306046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303990    1.479840   14.200026    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590331    3.704969   14.198972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168078    4.443530   16.301438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591420    2.218415   16.304339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166211    5.930853   14.199440    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450799    8.153602   14.197444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735143    8.896624   16.297464    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449219    6.668264   16.314155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165668    8.897005   16.292115    ( 0.0000,  0.0000,  0.0000)
  48 H      0.178361    1.273214   20.042090    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083593    2.151873   18.992815    ( 0.0000,  0.0000,  0.0000)
  50 H      5.893823    2.134694   20.699275    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827618    4.288650   20.013662    ( 0.0000,  0.0000,  0.0000)
  52 H      3.806523    4.319312   18.789541    ( 0.0000,  0.0000,  0.0000)
  53 H      0.592283    3.589519   20.054203    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002998    4.641561   18.964422    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417268    1.307427   20.637047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.474994    2.980084   20.516598    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492385    5.931299   20.711371    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838787    6.711525   20.958597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801728    8.901885   20.034949    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000627    8.996491   18.999507    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693589    7.974541   20.398201    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018444    8.645447   18.953784    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683641    5.770343   20.467686    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631537    7.347685   20.518357    ( 0.0000,  0.0000,  0.0000)
  65 O      7.294379    2.123785   19.972796    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808421    4.260574   19.780600    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114327    8.846694   19.927988    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891732    2.181182   21.032753    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134233    6.796800   21.063265    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827740    8.954840   19.984348    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106962    4.451979   19.942808    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144374    6.563248   20.851281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:48  -3.93   +inf  -266.889815    3             
iter:   2  21:04:51  -4.98  -3.43  -266.889290    3             
iter:   3  21:05:54  -5.62  -3.45  -266.887856    2             
iter:   4  21:06:57  -4.71  -3.64  -266.886396    3             
iter:   5  21:08:00  -5.87  -3.87  -266.885829    3             
iter:   6  21:09:03  -5.71  -4.07  -266.885853    2             
iter:   7  21:10:06  -6.48  -4.26  -266.885821    2             
iter:   8  21:11:09  -6.47  -4.46  -266.885810    3             
iter:   9  21:12:12  -7.49  -4.58  -266.885806    2             

Converged after 9 iterations.

Dipole moment: (21.749454, 0.943338, 0.169038) |e|*Ang

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

Kinetic:       -620.158797
Potential:     +464.818214
External:        +0.000000
XC:            -122.185642
Entropy (-ST):   -0.554066
Local:          +10.917452
--------------------------
Free energy:   -267.162839
Extrapolated:  -266.885806

Fermi level: -2.18475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.43094    0.23036
  0   295     -2.39669    0.22319
  0   296     -2.37040    0.21622
  0   297     -2.22270    0.14843

  1   294     -2.48351    0.23800
  1   295     -2.46877    0.23620
  1   296     -2.42185    0.22865
  1   297     -2.32408    0.20028


No gap

Forces in eV/Ang:
  0 Cu    0.00174   -0.00230    0.04189
  1 Cu    0.00335    0.00016    0.04193
  2 Cu   -0.00001   -0.00199    0.04174
  3 Cu    0.00048    0.00223    0.04541
  4 Cu    0.00707    0.00149   -0.00616
  5 Cu    0.00624   -0.00213   -0.01087
  6 Cu   -0.00391    0.00209   -0.00417
  7 Cu   -0.00155   -0.00526   -0.00081
  8 Cu    0.00034    0.00090    0.00535
  9 Cu   -0.00468   -0.00468   -0.00695
 10 Cu   -0.00029   -0.00030    0.00371
 11 Cu    0.00390   -0.00208   -0.00775
 12 Cu   -0.00290   -0.00253    0.00727
 13 Cu   -0.00159    0.00484    0.00735
 14 Cu    0.01906   -0.01008   -0.07373
 15 Cu   -0.00030   -0.00239    0.00892
 16 Cu    0.00041   -0.00055    0.04555
 17 Cu    0.00234    0.00382    0.03808
 18 Cu   -0.00028    0.00335    0.04069
 19 Cu   -0.00204    0.00445    0.04477
 20 Cu   -0.00095   -0.00941   -0.00508
 21 Cu    0.00201   -0.00085    0.01468
 22 Cu   -0.00460    0.00585   -0.00094
 23 Cu    0.00138    0.00672   -0.00799
 24 Cu   -0.00155    0.00132    0.00500
 25 Cu    0.00191    0.00105    0.00579
 26 Cu    0.00148   -0.00206    0.00539
 27 Cu   -0.00061   -0.00240    0.01063
 28 Cu   -0.00109   -0.00375    0.00935
 29 Cu    0.00431    0.00235    0.00528
 30 Cu   -0.00045    0.00071    0.04560
 31 Cu   -0.00240    0.00061    0.04241
 32 Cu    0.00051   -0.00193   -0.00635
 33 Cu    0.00095    0.00196   -0.02058
 34 Cu    0.00015   -0.00219    0.00323
 35 Cu    0.00033   -0.00013    0.00233
 36 Cu   -0.01583   -0.00491    0.00163
 37 Cu    0.00074    0.00093    0.01395
 38 Cu    0.00097    0.00276    0.04500
 39 Cu    0.00080    0.00292    0.04697
 40 Cu   -0.00344    0.00012   -0.01076
 41 Cu    0.00835   -0.00348   -0.00380
 42 Cu    0.00586   -0.00010    0.00106
 43 Cu   -0.00206   -0.00030    0.00208
 44 Cu    0.00069    0.00235    0.00235
 45 Cu   -0.00035    0.00161    0.01378
 46 Cu   -0.00347    0.01334   -0.00135
 47 Cu    0.00297    0.00180    0.01208
 48 H    -0.08782    0.00715    0.04112
 49 H     0.00348    0.01136    0.02033
 50 H    -0.12914   -0.05639   -0.03894
 51 H    -0.30768    0.05873   -0.10080
 52 H     0.15101   -0.11822   -0.35942
 53 H    -0.01938    0.03902    0.01757
 54 H    -0.00418   -0.02514    0.09824
 55 H     0.06279    0.05630   -0.02435
 56 H    -0.13761    0.23480   -0.14105
 57 H    -0.00299   -0.00382   -0.00535
 58 H    -0.00073    0.00767    0.00603
 59 H    -0.01924    0.02663    0.02535
 60 H     0.01387   -0.00315    0.02969
 61 H     0.00649    0.02515    0.01205
 62 H     0.01184    0.04291    0.03125
 63 H    -0.01309   -0.02033   -0.08391
 64 H     0.01343   -0.00262    0.01242
 65 O     0.00848   -0.00957   -0.05942
 66 O     0.43006   -0.04095    0.53842
 67 O     0.00224    0.04506   -0.02975
 68 O     0.23741   -0.35963   -0.04287
 69 O     0.00227    0.02034   -0.00742
 70 O     0.01942    0.04211   -0.03100
 71 O    -0.04864   -0.04511   -0.09054
 72 O     0.00713    0.06319   -0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166470    1.480958   14.197073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450943    3.703596   14.199414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736143    1.480541   14.201041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020085    3.703621   14.206044    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308132    4.439566   16.312287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022719    2.216994   16.319148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730699    4.445109   16.310911    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451975    2.219128   16.308614    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734010    5.929350   14.203852    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022392    8.155144   14.201883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304859    5.928337   14.205971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587782    8.156950   14.199563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595155    6.670606   16.303968    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306269    8.901134   16.312504    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018140    6.669795   16.306403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304043    1.479834   14.200001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590279    3.704928   14.198847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168070    4.443425   16.301811    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591407    2.218453   16.304693    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166270    5.930806   14.199845    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450830    8.153707   14.197362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735067    8.896677   16.297857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449246    6.668277   16.314395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165825    8.897003   16.292332    ( 0.0000,  0.0000,  0.0000)
  48 H      0.175332    1.271864   20.044464    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083349    2.152205   18.993695    ( 0.0000,  0.0000,  0.0000)
  50 H      5.892780    2.134301   20.695582    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827908    4.291601   20.006784    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815501    4.311955   18.777380    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590321    3.589383   20.055415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002936    4.641315   18.966720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416511    1.308627   20.633554    ( 0.0000,  0.0000,  0.0000)
  56 H      4.474868    2.980272   20.506032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.491667    5.931003   20.711553    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838694    6.711311   20.958699    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801255    8.900611   20.036515    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002038    8.994837   19.000781    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693627    7.975849   20.398679    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018661    8.645677   18.954205    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684656    5.769807   20.462015    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631506    7.346783   20.518621    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292016    2.123660   19.973074    ( 0.0000,  0.0000,  0.0000)
  66 O      3.806564    4.259756   19.796005    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114240    8.847528   19.928085    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891986    2.182490   21.025839    ( 0.0000,  0.0000,  0.0000)
  69 O      0.133562    6.796943   21.063389    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828939    8.956209   19.985847    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104740    4.450759   19.943771    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142662    6.562282   20.851483    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:11  -3.59   +inf  -266.916815    3             
iter:   2  21:21:14  -4.05  -2.98  -266.909254    3             
iter:   3  21:22:17  -4.78  -3.05  -266.893166    3             
iter:   4  21:23:20  -4.47  -3.49  -266.889508    3             
iter:   5  21:24:23  -5.11  -3.57  -266.888202    3             
iter:   6  21:25:26  -5.19  -3.72  -266.887767    3             
iter:   7  21:26:29  -5.61  -3.95  -266.887467    2             
iter:   8  21:27:32  -6.10  -3.96  -266.887302    2             
iter:   9  21:28:35  -5.89  -4.07  -266.887420    2             
iter:  10  21:29:38  -7.04  -4.31  -266.887311    2             
iter:  11  21:30:41  -6.95  -4.41  -266.887383    2             
iter:  12  21:31:44  -7.29  -4.52  -266.887338    2             
iter:  13  21:32:47  -7.05  -4.70  -266.887321    2             
iter:  14  21:33:50  -7.56  -4.82  -266.887332    2             

Converged after 14 iterations.

Dipole moment: (21.703580, 0.849293, 0.148170) |e|*Ang

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

Kinetic:       -620.558594
Potential:     +465.084613
External:        +0.000000
XC:            -122.059042
Entropy (-ST):   -0.554175
Local:          +10.922778
--------------------------
Free energy:   -267.164420
Extrapolated:  -266.887332

Fermi level: -2.20163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44835    0.23045
  0   295     -2.41323    0.22311
  0   296     -2.38733    0.21624
  0   297     -2.23960    0.14845

  1   294     -2.50050    0.23801
  1   295     -2.48552    0.23618
  1   296     -2.43870    0.22864
  1   297     -2.34060    0.20014


No gap

Forces in eV/Ang:
  0 Cu    0.00162   -0.00219    0.04166
  1 Cu    0.00327    0.00102    0.04205
  2 Cu   -0.00027   -0.00203    0.04226
  3 Cu    0.00049    0.00303    0.04549
  4 Cu    0.00685    0.00117   -0.00754
  5 Cu    0.00582   -0.00207   -0.01084
  6 Cu   -0.00297    0.00200   -0.00554
  7 Cu   -0.00123   -0.00542   -0.00055
  8 Cu   -0.00033    0.00011    0.00400
  9 Cu   -0.00491   -0.00527   -0.00899
 10 Cu    0.00003    0.00002    0.00325
 11 Cu    0.00370   -0.00211   -0.00860
 12 Cu   -0.00676   -0.00188    0.00631
 13 Cu   -0.00361    0.00850    0.00660
 14 Cu    0.02196   -0.01191   -0.06072
 15 Cu    0.00124   -0.00077    0.00550
 16 Cu    0.00014   -0.00049    0.04556
 17 Cu    0.00234    0.00330    0.03835
 18 Cu   -0.00027    0.00323    0.04034
 19 Cu   -0.00195    0.00352    0.04480
 20 Cu   -0.00051   -0.00947   -0.00476
 21 Cu    0.00280   -0.00051    0.01318
 22 Cu   -0.00441    0.00606   -0.00144
 23 Cu    0.00184    0.00746   -0.00908
 24 Cu   -0.00097    0.00171    0.00402
 25 Cu    0.00156    0.00155    0.00494
 26 Cu    0.00178   -0.00144    0.00356
 27 Cu   -0.00248   -0.00302    0.00846
 28 Cu   -0.00136   -0.00379    0.00432
 29 Cu    0.00385    0.00017    0.00208
 30 Cu   -0.00007    0.00064    0.04601
 31 Cu   -0.00235    0.00107    0.04238
 32 Cu    0.00061   -0.00178   -0.00501
 33 Cu    0.00023    0.00191   -0.02150
 34 Cu    0.00048   -0.00324    0.00237
 35 Cu    0.00042   -0.00054    0.00182
 36 Cu   -0.01365   -0.00398   -0.00140
 37 Cu    0.00091    0.00189    0.00851
 38 Cu    0.00122    0.00280    0.04501
 39 Cu    0.00068    0.00206    0.04699
 40 Cu   -0.00401   -0.00026   -0.01015
 41 Cu    0.00849   -0.00322   -0.00469
 42 Cu    0.00492    0.00001   -0.00023
 43 Cu   -0.00216    0.00066   -0.00074
 44 Cu   -0.00016    0.00213    0.00196
 45 Cu   -0.00015    0.00044    0.00775
 46 Cu   -0.00193    0.01116   -0.00396
 47 Cu    0.00291    0.00159    0.00521
 48 H    -0.09489    0.03584    0.02833
 49 H    -0.00222    0.00757   -0.00957
 50 H    -0.09178   -0.05725   -0.04759
 51 H    -0.55116    0.04218    0.01714
 52 H     0.13899   -0.15218    0.62930
 53 H    -0.03231    0.01250    0.01704
 54 H    -0.02055   -0.02210    0.05735
 55 H     0.06867    0.04576   -0.01960
 56 H    -0.16645    0.26596   -0.09636
 57 H    -0.00397    0.00590    0.00218
 58 H    -0.02265    0.00907    0.00667
 59 H     0.03974    0.03849    0.01986
 60 H     0.00790    0.00012    0.04222
 61 H     0.00356    0.01547    0.01401
 62 H     0.00956    0.04223    0.02651
 63 H    -0.01535   -0.00740   -0.05259
 64 H    -0.00229    0.02462    0.00485
 65 O     0.04819   -0.03563   -0.02985
 66 O     0.69437    0.00878   -0.64009
 67 O     0.00482    0.04296   -0.01747
 68 O     0.18958   -0.35655    0.00109
 69 O     0.02509    0.01042   -0.01590
 70 O    -0.05005    0.02136   -0.05066
 71 O    -0.01789   -0.00508   -0.05691
 72 O     0.02804    0.02591   -0.00822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166511    1.480967   14.197239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450772    3.703509   14.199326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736057    1.480489   14.201116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020250    3.703587   14.205740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308049    4.439577   16.312314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022637    2.217242   16.318931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730448    4.445275   16.309010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452011    2.219493   16.308980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733994    5.929562   14.203755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022367    8.155120   14.202026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304878    5.928460   14.206100    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587794    8.156909   14.199640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595428    6.670400   16.304376    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306240    8.900813   16.312657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017967    6.669578   16.306780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304094    1.479794   14.199986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590253    3.704898   14.198763    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167899    4.443271   16.302205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591406    2.218515   16.305086    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166311    5.930761   14.200244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450863    8.153803   14.197317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734986    8.896730   16.298283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449252    6.668431   16.314637    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166019    8.897013   16.292556    ( 0.0000,  0.0000,  0.0000)
  48 H      0.171190    1.270934   20.047196    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082985    2.152518   18.994636    ( 0.0000,  0.0000,  0.0000)
  50 H      5.890172    2.133330   20.691661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820893    4.294888   20.000198    ( 0.0000,  0.0000,  0.0000)
  52 H      3.825309    4.302919   18.772617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.587941    3.589394   20.056920    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002576    4.640811   18.969951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416763    1.310813   20.630159    ( 0.0000,  0.0000,  0.0000)
  56 H      4.471947    2.984942   20.493271    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490826    5.930744   20.711901    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838142    6.711129   20.958901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801344    8.899555   20.038358    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003564    8.992978   19.002716    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693566    7.977106   20.399409    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018936    8.646168   18.955007    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685482    5.768893   20.455566    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631370    7.345975   20.519003    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290586    2.122993   19.973019    ( 0.0000,  0.0000,  0.0000)
  66 O      3.814374    4.258815   19.801268    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114187    8.848659   19.927929    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894551    2.179417   21.018799    ( 0.0000,  0.0000,  0.0000)
  69 O      0.133098    6.797211   21.063299    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829436    8.957502   19.986683    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102231    4.449510   19.944069    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141336    6.561399   20.851517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:36  -3.83   +inf  -266.902990    3             
iter:   2  21:37:38  -4.63  -3.22  -266.900710    3             
iter:   3  21:38:41  -5.17  -3.27  -266.896893    3             
iter:   4  21:39:44  -4.60  -3.47  -266.893341    3             
iter:   5  21:40:47  -5.51  -3.65  -266.892825    3             
iter:   6  21:41:50  -5.50  -3.84  -266.892454    2             
iter:   7  21:42:53  -5.95  -3.99  -266.892243    3             
iter:   8  21:43:56  -6.38  -4.04  -266.892204    2             
iter:   9  21:44:59  -6.14  -4.21  -266.892379    2             
iter:  10  21:46:02  -7.22  -4.30  -266.892270    2             
iter:  11  21:47:05  -6.83  -4.60  -266.892372    2             
iter:  12  21:48:08  -6.75  -4.35  -266.892270    2             
iter:  13  21:49:11  -7.64  -4.86  -266.892246    2             

Converged after 13 iterations.

Dipole moment: (21.664101, 0.744578, 0.138641) |e|*Ang

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

Kinetic:       -620.942668
Potential:     +465.354304
External:        +0.000000
XC:            -121.945161
Entropy (-ST):   -0.554223
Local:          +10.918390
--------------------------
Free energy:   -267.169358
Extrapolated:  -266.892246

Fermi level: -2.20957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45646    0.23048
  0   295     -2.42100    0.22307
  0   296     -2.39537    0.21627
  0   297     -2.24757    0.14847

  1   294     -2.50852    0.23802
  1   295     -2.49346    0.23619
  1   296     -2.44666    0.22864
  1   297     -2.34837    0.20007


No gap

Forces in eV/Ang:
  0 Cu    0.00159   -0.00198    0.03958
  1 Cu    0.00343    0.00253    0.03999
  2 Cu   -0.00049   -0.00180    0.04049
  3 Cu    0.00033    0.00449    0.04345
  4 Cu    0.00658    0.00172   -0.00923
  5 Cu    0.00519   -0.00131   -0.01087
  6 Cu   -0.00222    0.00259   -0.00734
  7 Cu   -0.00093   -0.00483   -0.00058
  8 Cu   -0.00155   -0.00077    0.00582
  9 Cu   -0.00646   -0.00533   -0.01198
 10 Cu    0.00001   -0.00063    0.00386
 11 Cu    0.00451   -0.00223   -0.01143
 12 Cu   -0.00533   -0.00170    0.00713
 13 Cu   -0.00207    0.00576    0.00817
 14 Cu    0.02337   -0.01325   -0.04242
 15 Cu   -0.00082   -0.00490    0.00435
 16 Cu    0.00019   -0.00070    0.04343
 17 Cu    0.00232    0.00189    0.03637
 18 Cu   -0.00026    0.00298    0.03811
 19 Cu   -0.00179    0.00195    0.04264
 20 Cu   -0.00013   -0.01017   -0.00456
 21 Cu    0.00329   -0.00080    0.01130
 22 Cu   -0.00410    0.00563   -0.00186
 23 Cu    0.00142    0.00833   -0.01146
 24 Cu   -0.00022    0.00234    0.00564
 25 Cu    0.00286    0.00181    0.00494
 26 Cu    0.00265   -0.00115    0.00613
 27 Cu   -0.00356    0.00052    0.00724
 28 Cu    0.00069   -0.00275    0.00326
 29 Cu    0.00652    0.00383    0.00131
 30 Cu    0.00018    0.00084    0.04416
 31 Cu   -0.00236    0.00247    0.04031
 32 Cu    0.00094   -0.00109   -0.00454
 33 Cu   -0.00029    0.00246   -0.02265
 34 Cu    0.00167   -0.00413    0.00463
 35 Cu    0.00086   -0.00062    0.00288
 36 Cu   -0.01523   -0.00291   -0.00417
 37 Cu    0.00120   -0.00143    0.00536
 38 Cu    0.00114    0.00263    0.04304
 39 Cu    0.00054    0.00055    0.04490
 40 Cu   -0.00426   -0.00135   -0.00954
 41 Cu    0.00839   -0.00381   -0.00544
 42 Cu    0.00417   -0.00040   -0.00141
 43 Cu   -0.00307    0.00145   -0.00191
 44 Cu   -0.00174    0.00206    0.00457
 45 Cu   -0.00009   -0.00000    0.00469
 46 Cu   -0.00409    0.01352   -0.00527
 47 Cu    0.00054    0.00173    0.00325
 48 H    -0.07251    0.02633    0.01175
 49 H    -0.00265   -0.00006   -0.04737
 50 H     0.01979   -0.07662   -0.08206
 51 H    -0.14690    0.00940   -0.02274
 52 H     0.15526   -0.15660    0.91322
 53 H    -0.04937   -0.03444    0.01577
 54 H    -0.04317   -0.00494   -0.05823
 55 H     0.05933   -0.02993   -0.04106
 56 H    -0.07728    0.10496    0.03860
 57 H    -0.00703    0.02219    0.00992
 58 H    -0.02547    0.01303    0.00719
 59 H     0.06575    0.04447    0.00688
 60 H     0.00381    0.00050    0.01133
 61 H     0.00968    0.02372    0.00268
 62 H     0.00570    0.03755   -0.00185
 63 H     0.01212    0.03835   -0.01993
 64 H    -0.01495    0.05073   -0.00200
 65 O     0.06779   -0.00562    0.00001
 66 O     0.21481    0.02367   -0.89731
 67 O     0.00140    0.02752    0.02684
 68 O    -0.03683   -0.05212   -0.00725
 69 O     0.02325   -0.00463   -0.02157
 70 O    -0.09051   -0.01200   -0.02929
 71 O     0.07002    0.02501    0.04564
 72 O     0.02498   -0.03486   -0.02900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166540    1.480973   14.197482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450548    3.703372   14.199114    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735965    1.480441   14.201235    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020403    3.703570   14.205368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307874    4.439576   16.312401    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022513    2.217594   16.318763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730432    4.445299   16.307407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452038    2.219780   16.309379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734001    5.929844   14.203553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022332    8.155111   14.202247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304924    5.928606   14.206292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587846    8.156852   14.199785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595637    6.670216   16.304839    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306227    8.900445   16.312796    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017900    6.669412   16.307177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304162    1.479702   14.200020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590260    3.704878   14.198740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167503    4.443077   16.302579    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591424    2.218549   16.305474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166320    5.930731   14.200623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450875    8.153887   14.197354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734901    8.896776   16.298699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449197    6.668791   16.314861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166220    8.897041   16.292759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166100    1.270352   20.050079    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082491    2.152694   18.995007    ( 0.0000,  0.0000,  0.0000)
  50 H      5.887531    2.131442   20.686850    ( 0.0000,  0.0000,  0.0000)
  51 H      2.811936    4.298027   19.993269    ( 0.0000,  0.0000,  0.0000)
  52 H      3.836588    4.291652   18.781298    ( 0.0000,  0.0000,  0.0000)
  53 H      0.584784    3.588818   20.058744    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001510    4.640285   18.972376    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418000    1.312968   20.626478    ( 0.0000,  0.0000,  0.0000)
  56 H      4.467251    2.992164   20.480085    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489794    5.930800   20.712556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837023    6.711060   20.959228    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802517    8.898872   20.040310    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005154    8.990902   19.004908    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693500    7.978458   20.400241    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019219    8.646910   18.955792    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686542    5.768314   20.448735    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630903    7.345717   20.519403    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290540    2.122185   19.973059    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825644    4.257972   19.790588    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114122    8.849904   19.928205    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896092    2.176245   21.011443    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132857    6.797377   21.062874    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828457    8.958195   19.987097    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100843    4.448713   19.945265    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140403    6.559642   20.851024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:41  -3.72   +inf  -266.916305    3             
iter:   2  21:55:44  -4.56  -3.16  -266.912102    3             
iter:   3  21:56:47  -5.13  -3.23  -266.908535    2             
iter:   4  21:57:50  -4.32  -3.43  -266.905013    3             
iter:   5  21:58:53  -5.07  -3.57  -266.902632    3             
iter:   6  21:59:56  -5.44  -3.80  -266.902556    3             
iter:   7  22:00:59  -5.81  -4.07  -266.902713    3             
iter:   8  22:02:02  -6.29  -4.10  -266.902658    2             
iter:   9  22:03:05  -6.04  -4.16  -266.902497    2             
iter:  10  22:04:08  -7.28  -4.39  -266.902510    2             
iter:  11  22:05:11  -6.70  -4.52  -266.902437    2             
iter:  12  22:06:14  -6.77  -4.39  -266.902465    2             
iter:  13  22:07:17  -7.36  -4.81  -266.902471    2             
iter:  14  22:08:20  -8.48  -5.10  -266.902469    2             

Converged after 14 iterations.

Dipole moment: (21.651951, 0.675525, 0.143324) |e|*Ang

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

Kinetic:       -620.977428
Potential:     +465.413175
External:        +0.000000
XC:            -121.980077
Entropy (-ST):   -0.554117
Local:          +10.918919
--------------------------
Free energy:   -267.179528
Extrapolated:  -266.902469

Fermi level: -2.20515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45163    0.23041
  0   295     -2.41687    0.22314
  0   296     -2.39112    0.21631
  0   297     -2.24316    0.14848

  1   294     -2.50407    0.23802
  1   295     -2.48902    0.23618
  1   296     -2.44226    0.22865
  1   297     -2.34423    0.20018


No gap

Forces in eV/Ang:
  0 Cu    0.00158   -0.00207    0.04097
  1 Cu    0.00340    0.00134    0.04113
  2 Cu   -0.00039   -0.00195    0.04142
  3 Cu    0.00031    0.00332    0.04439
  4 Cu    0.00652    0.00085   -0.00870
  5 Cu    0.00531   -0.00164   -0.01058
  6 Cu   -0.00236    0.00163   -0.00718
  7 Cu   -0.00107   -0.00538    0.00013
  8 Cu   -0.00190   -0.00085    0.00597
  9 Cu   -0.00606   -0.00447   -0.01157
 10 Cu    0.00080   -0.00078    0.00374
 11 Cu    0.00427   -0.00230   -0.01191
 12 Cu   -0.00516   -0.00196    0.00863
 13 Cu   -0.00180    0.00418    0.01135
 14 Cu    0.02142   -0.01262   -0.04396
 15 Cu   -0.00102   -0.00535    0.00589
 16 Cu    0.00046   -0.00045    0.04436
 17 Cu    0.00238    0.00282    0.03754
 18 Cu   -0.00037    0.00322    0.03922
 19 Cu   -0.00174    0.00313    0.04378
 20 Cu   -0.00035   -0.00942   -0.00388
 21 Cu    0.00334    0.00014    0.01175
 22 Cu   -0.00403    0.00649   -0.00067
 23 Cu    0.00119    0.00772   -0.01151
 24 Cu   -0.00025    0.00317    0.00534
 25 Cu    0.00296    0.00124    0.00483
 26 Cu    0.00242   -0.00128    0.00668
 27 Cu   -0.00448    0.00122    0.00735
 28 Cu    0.00076   -0.00086    0.00348
 29 Cu    0.00640    0.00488    0.00177
 30 Cu    0.00009    0.00071    0.04520
 31 Cu   -0.00233    0.00144    0.04141
 32 Cu    0.00098   -0.00195   -0.00448
 33 Cu   -0.00012    0.00147   -0.02238
 34 Cu    0.00113   -0.00414    0.00560
 35 Cu    0.00052   -0.00057    0.00385
 36 Cu   -0.01245   -0.00203   -0.00291
 37 Cu    0.00081   -0.00243    0.00485
 38 Cu    0.00097    0.00289    0.04397
 39 Cu    0.00042    0.00163    0.04595
 40 Cu   -0.00422   -0.00106   -0.00893
 41 Cu    0.00858   -0.00286   -0.00507
 42 Cu    0.00408    0.00035   -0.00065
 43 Cu   -0.00302    0.00116   -0.00270
 44 Cu   -0.00144    0.00219    0.00483
 45 Cu    0.00076    0.00051    0.00411
 46 Cu   -0.00368    0.01121   -0.00370
 47 Cu   -0.00069    0.00233    0.00441
 48 H    -0.01573   -0.02460   -0.00319
 49 H     0.00722   -0.00981   -0.05764
 50 H     0.11310   -0.08211   -0.10934
 51 H     0.46164   -0.02750   -0.14699
 52 H     0.17006   -0.12385    0.23779
 53 H    -0.03160   -0.03832    0.01267
 54 H    -0.05401    0.00605   -0.11922
 55 H     0.02503   -0.11596   -0.06967
 56 H     0.04919   -0.10218    0.16868
 57 H    -0.00146    0.01818    0.00747
 58 H     0.00005    0.01626    0.00817
 59 H     0.01569    0.04446   -0.00857
 60 H    -0.00469   -0.00099   -0.03939
 61 H     0.02018    0.03768   -0.01403
 62 H     0.00380    0.03555   -0.01608
 63 H     0.03493    0.06531   -0.00606
 64 H    -0.00246    0.03604    0.00651
 65 O     0.03340    0.07518    0.00081
 66 O    -0.51164   -0.00556   -0.02111
 67 O    -0.00863    0.00514    0.06020
 68 O    -0.24635    0.30840   -0.03307
 69 O    -0.01671   -0.00077   -0.01051
 70 O    -0.03845   -0.04433    0.01411
 71 O     0.14675    0.00538    0.09577
 72 O    -0.00083   -0.03304   -0.04714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166551    1.480975   14.197818    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450269    3.703193   14.198773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735883    1.480392   14.201405    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020543    3.703572   14.204904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307585    4.439557   16.312602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022342    2.218044   16.318728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730680    4.445155   16.306005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452054    2.219972   16.309860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734028    5.930196   14.203238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022285    8.155135   14.202556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305007    5.928771   14.206558    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587943    8.156772   14.200021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595760    6.670067   16.305379    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306233    8.900055   16.312931    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017951    6.669318   16.307617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304237    1.479552   14.200131    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590295    3.704870   14.198806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166889    4.442850   16.302948    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591458    2.218533   16.305859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166291    5.930711   14.200966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450866    8.153965   14.197488    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734826    8.896826   16.299103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449074    6.669356   16.315087    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166405    8.897102   16.292968    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160952    1.269228   20.052859    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082062    2.152546   18.994472    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886635    2.128429   20.680378    ( 0.0000,  0.0000,  0.0000)
  51 H      2.812244    4.300316   19.983521    ( 0.0000,  0.0000,  0.0000)
  52 H      3.850202    4.278167   18.793027    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581052    3.587494   20.060876    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999430    4.639934   18.972682    ( 0.0000,  0.0000,  0.0000)
  55 H      4.419681    1.313460   20.621833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462984    2.998282   20.468906    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488657    5.931154   20.713495    ( 0.0000,  0.0000,  0.0000)
  58 H      6.835761    6.711206   20.959716    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803996    8.898676   20.042092    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006652    8.988582   19.006419    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693654    7.980234   20.400863    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019488    8.647964   18.956285    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688312    5.768693   20.441721    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630289    7.345856   20.519972    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291403    2.122769   19.973214    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827114    4.256722   19.778329    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113859    8.850905   19.929624    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892449    2.179809   21.003220    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132138    6.797499   21.062275    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826754    8.957647   19.987839    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102257    4.448053   19.948447    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139429    6.556959   20.849586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:05  -3.61   +inf  -266.930879    3             
iter:   2  22:12:08  -4.12  -2.99  -266.920047    3             
iter:   3  22:13:11  -4.79  -3.07  -266.908233    3             
iter:   4  22:14:14  -4.49  -3.41  -266.902105    3             
iter:   5  22:15:17  -5.05  -3.49  -266.900494    3             
iter:   6  22:16:20  -5.11  -3.64  -266.900158    2             
iter:   7  22:17:23  -5.37  -3.84  -266.900381    2             
iter:   8  22:18:26  -6.20  -3.83  -266.900091    2             
iter:   9  22:19:29  -5.74  -3.96  -266.899655    3             
iter:  10  22:20:32  -7.01  -4.25  -266.899692    2             
iter:  11  22:21:35  -6.64  -4.45  -266.899637    2             
iter:  12  22:22:38  -6.58  -4.28  -266.899725    2             
iter:  13  22:23:41  -7.60  -4.60  -266.899683    2             

Converged after 13 iterations.

Dipole moment: (21.695588, 0.706408, 0.147313) |e|*Ang

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

Kinetic:       -620.393904
Potential:     +465.012272
External:        +0.000000
XC:            -122.162923
Entropy (-ST):   -0.554066
Local:          +10.921905
--------------------------
Free energy:   -267.176716
Extrapolated:  -266.899683

Fermi level: -2.20176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44783    0.23033
  0   295     -2.41386    0.22323
  0   296     -2.38790    0.21636
  0   297     -2.23984    0.14851

  1   294     -2.50068    0.23802
  1   295     -2.48557    0.23617
  1   296     -2.43891    0.22866
  1   297     -2.34108    0.20027


No gap

Forces in eV/Ang:
  0 Cu    0.00160   -0.00213    0.04116
  1 Cu    0.00304    0.00100    0.04144
  2 Cu    0.00016   -0.00199    0.04117
  3 Cu    0.00082    0.00289    0.04452
  4 Cu    0.00653    0.00086   -0.00898
  5 Cu    0.00583   -0.00131   -0.01055
  6 Cu   -0.00286    0.00155   -0.00752
  7 Cu   -0.00182   -0.00521    0.00004
  8 Cu   -0.00184   -0.00065    0.00486
  9 Cu   -0.00452   -0.00313   -0.00998
 10 Cu    0.00135   -0.00023    0.00291
 11 Cu    0.00398   -0.00217   -0.01158
 12 Cu   -0.00718   -0.00280    0.00884
 13 Cu   -0.00132    0.00341    0.01400
 14 Cu    0.01950   -0.01093   -0.05561
 15 Cu    0.00090   -0.00439    0.00575
 16 Cu    0.00008   -0.00042    0.04466
 17 Cu    0.00229    0.00297    0.03745
 18 Cu   -0.00022    0.00339    0.03983
 19 Cu   -0.00221    0.00344    0.04383
 20 Cu   -0.00124   -0.00953   -0.00366
 21 Cu    0.00294    0.00035    0.01163
 22 Cu   -0.00418    0.00641    0.00014
 23 Cu    0.00102    0.00587   -0.01032
 24 Cu   -0.00058    0.00352    0.00402
 25 Cu    0.00220   -0.00028    0.00408
 26 Cu    0.00219   -0.00129    0.00653
 27 Cu   -0.00623    0.00129    0.00656
 28 Cu   -0.00015    0.00203    0.00427
 29 Cu    0.00522    0.00371    0.00113
 30 Cu   -0.00049    0.00074    0.04479
 31 Cu   -0.00249    0.00117    0.04152
 32 Cu    0.00120   -0.00193   -0.00487
 33 Cu    0.00028    0.00114   -0.02270
 34 Cu    0.00035   -0.00277    0.00574
 35 Cu   -0.00088   -0.00074    0.00328
 36 Cu   -0.00781   -0.00107   -0.00220
 37 Cu   -0.00179   -0.00279    0.00505
 38 Cu    0.00119    0.00298    0.04428
 39 Cu    0.00097    0.00201    0.04607
 40 Cu   -0.00344   -0.00137   -0.00863
 41 Cu    0.00872   -0.00260   -0.00538
 42 Cu    0.00470    0.00041   -0.00061
 43 Cu   -0.00220    0.00040   -0.00365
 44 Cu   -0.00082    0.00258    0.00370
 45 Cu    0.00254    0.00186    0.00462
 46 Cu   -0.00128    0.00657   -0.00425
 47 Cu   -0.00197    0.00307    0.00484
 48 H     0.03258   -0.05834   -0.01209
 49 H     0.02357   -0.01469   -0.03148
 50 H     0.05472   -0.03048   -0.08373
 51 H     0.49216   -0.03868   -0.17913
 52 H     0.15732   -0.08755   -0.69257
 53 H     0.03530    0.04156    0.00881
 54 H    -0.03977   -0.01117   -0.00155
 55 H    -0.02295   -0.10256   -0.06684
 56 H     0.08553   -0.16622    0.19561
 57 H     0.01119   -0.00978   -0.00394
 58 H     0.02168    0.01399    0.00732
 59 H    -0.07374    0.04235   -0.01601
 60 H    -0.02008   -0.00539   -0.04995
 61 H     0.01859    0.02829   -0.01587
 62 H     0.00627    0.04200    0.01727
 63 H     0.01716    0.03384   -0.02235
 64 H     0.02180   -0.00872    0.02384
 65 O    -0.03138    0.11496   -0.02640
 66 O    -0.55549   -0.02740    1.01853
 67 O    -0.01499    0.00511    0.02594
 68 O    -0.17112    0.33145   -0.03582
 69 O    -0.05341    0.02517    0.00991
 70 O     0.08433   -0.05641    0.01921
 71 O     0.09066   -0.06112   -0.03335
 72 O    -0.00929    0.05440   -0.03512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166537    1.480971   14.198250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449932    3.702976   14.198285    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735826    1.480347   14.201624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020704    3.703570   14.204282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307115    4.439487   16.312975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022127    2.218591   16.318959    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731280    4.444808   16.304067    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452096    2.220075   16.310459    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734075    5.930622   14.202779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022219    8.155215   14.202947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305126    5.928927   14.206904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588088    8.156662   14.200379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595743    6.669953   16.306025    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306240    8.899707   16.313111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018115    6.669290   16.308096    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304309    1.479355   14.200351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590319    3.704863   14.198955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166103    4.442601   16.303304    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591452    2.218451   16.306289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166226    5.930691   14.201241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450846    8.154064   14.197708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734806    8.896913   16.299547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448922    6.670069   16.315269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166547    8.897226   16.293231    ( 0.0000,  0.0000,  0.0000)
  48 H      0.156711    1.266742   20.055338    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082130    2.151973   18.993353    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886651    2.125113   20.672287    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823955    4.301493   19.969674    ( 0.0000,  0.0000,  0.0000)
  52 H      3.866866    4.262664   18.788056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.578135    3.587107   20.063258    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996479    4.639374   18.973075    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420781    1.312070   20.615909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.460303    3.001241   20.461202    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487721    5.931252   20.714439    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834892    6.711607   20.960373    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803813    8.899186   20.043506    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007692    8.985987   19.006848    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694118    7.982450   20.401164    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019839    8.649716   18.957182    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690506    5.769644   20.434148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630092    7.345597   20.521107    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291733    2.125930   19.972837    ( 0.0000,  0.0000,  0.0000)
  66 O      3.816036    4.254648   19.788417    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113232    8.851786   19.931623    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884577    2.191499   20.994000    ( 0.0000,  0.0000,  0.0000)
  69 O      0.130103    6.798166   21.061928    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826970    8.955563   19.989054    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105738    4.446023   19.950978    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138223    6.555311   20.847332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:00  -3.56   +inf  -266.921122    3             
iter:   2  22:28:03  -4.84  -3.37  -266.919242    3             
iter:   3  22:29:06  -5.07  -3.45  -266.919608    3             
iter:   4  22:30:09  -4.50  -3.33  -266.915234    3             
iter:   5  22:31:12  -5.31  -3.62  -266.913814    3             
iter:   6  22:32:15  -5.39  -3.90  -266.913922    2             
iter:   7  22:33:18  -6.00  -4.02  -266.913880    2             
iter:   8  22:34:21  -6.30  -4.19  -266.913774    3             
iter:   9  22:35:24  -6.02  -4.28  -266.913683    2             
iter:  10  22:36:27  -7.19  -4.37  -266.913692    2             
iter:  11  22:37:30  -6.87  -4.51  -266.913662    2             
iter:  12  22:38:33  -6.79  -4.34  -266.913645    2             
iter:  13  22:39:36  -7.25  -4.60  -266.913655    2             
iter:  14  22:40:39  -7.96  -4.75  -266.913662    2             

Converged after 14 iterations.

Dipole moment: (21.791728, 0.841500, 0.129640) |e|*Ang

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

Kinetic:       -620.155151
Potential:     +464.801704
External:        +0.000000
XC:            -122.207463
Entropy (-ST):   -0.554130
Local:          +10.924314
--------------------------
Free energy:   -267.190727
Extrapolated:  -266.913662

Fermi level: -2.21628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46244    0.23035
  0   295     -2.42829    0.22321
  0   296     -2.40254    0.21640
  0   297     -2.25445    0.14857

  1   294     -2.51533    0.23804
  1   295     -2.49996    0.23616
  1   296     -2.45342    0.22866
  1   297     -2.35533    0.20017


No gap

Forces in eV/Ang:
  0 Cu    0.00140   -0.00200    0.04080
  1 Cu    0.00332    0.00143    0.04114
  2 Cu   -0.00017   -0.00197    0.04136
  3 Cu    0.00051    0.00323    0.04398
  4 Cu    0.00617   -0.00001   -0.01006
  5 Cu    0.00492   -0.00133   -0.00928
  6 Cu   -0.00138    0.00074   -0.00797
  7 Cu   -0.00110   -0.00552    0.00111
  8 Cu   -0.00261   -0.00136    0.00280
  9 Cu   -0.00354   -0.00144   -0.00568
 10 Cu    0.00197    0.00013    0.00297
 11 Cu    0.00448   -0.00267   -0.00978
 12 Cu   -0.00314   -0.00277    0.00413
 13 Cu    0.00169   -0.00078    0.01034
 14 Cu    0.01487   -0.00873   -0.04774
 15 Cu   -0.00086   -0.00457    0.00066
 16 Cu    0.00039   -0.00042    0.04403
 17 Cu    0.00235    0.00251    0.03736
 18 Cu   -0.00022    0.00330    0.03876
 19 Cu   -0.00182    0.00287    0.04329
 20 Cu   -0.00047   -0.00909   -0.00184
 21 Cu    0.00413    0.00115    0.01073
 22 Cu   -0.00388    0.00670    0.00096
 23 Cu    0.00025    0.00428   -0.00631
 24 Cu    0.00068    0.00357    0.00253
 25 Cu    0.00180   -0.00046    0.00375
 26 Cu    0.00154   -0.00060    0.00418
 27 Cu   -0.00626    0.00079    0.00394
 28 Cu   -0.00043    0.00432    0.00250
 29 Cu    0.00490    0.00552   -0.00469
 30 Cu    0.00006    0.00083    0.04478
 31 Cu   -0.00247    0.00153    0.04119
 32 Cu    0.00139   -0.00222   -0.00289
 33 Cu   -0.00100    0.00056   -0.02291
 34 Cu    0.00029   -0.00225    0.00559
 35 Cu   -0.00242   -0.00156    0.00354
 36 Cu   -0.00571    0.00062   -0.00878
 37 Cu   -0.00325   -0.00247    0.00206
 38 Cu    0.00089    0.00305    0.04374
 39 Cu    0.00052    0.00153    0.04565
 40 Cu   -0.00409   -0.00135   -0.00695
 41 Cu    0.00865   -0.00157   -0.00520
 42 Cu    0.00329    0.00088   -0.00135
 43 Cu   -0.00137    0.00072   -0.00311
 44 Cu   -0.00143    0.00292    0.00170
 45 Cu    0.00419    0.00188    0.00237
 46 Cu   -0.00132    0.00280   -0.01009
 47 Cu   -0.00380    0.00297    0.00365
 48 H     0.01858    0.00472   -0.01945
 49 H     0.03144   -0.00939   -0.00961
 50 H    -0.11893    0.07646   -0.01644
 51 H    -0.33411   -0.01741    0.01325
 52 H     0.09309   -0.06851   -0.03892
 53 H     0.08809    0.11171    0.00757
 54 H    -0.02211   -0.03124    0.13120
 55 H    -0.04879    0.05206   -0.01272
 56 H    -0.02540   -0.00702    0.10866
 57 H     0.00979   -0.00870   -0.00059
 58 H    -0.01133    0.00650    0.00140
 59 H    -0.06353    0.04570   -0.01386
 60 H    -0.03239   -0.00917   -0.01496
 61 H    -0.00223   -0.01258    0.00482
 62 H     0.00746    0.04594    0.04997
 63 H    -0.01963   -0.00387   -0.02524
 64 H     0.00724   -0.00035    0.01599
 65 O    -0.04271    0.00364   -0.02980
 66 O     0.44694   -0.02090    0.01246
 67 O    -0.00184    0.04410   -0.02592
 68 O     0.15817   -0.14982    0.01436
 69 O    -0.00151    0.01436    0.01077
 70 O     0.09416   -0.04770   -0.01882
 71 O    -0.04920   -0.07122   -0.16850
 72 O     0.03530    0.07889    0.00063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166531    1.480968   14.198259    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449927    3.702978   14.198283    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735833    1.480349   14.201632    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020707    3.703570   14.204266    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307095    4.439479   16.312989    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022130    2.218594   16.318992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731326    4.444780   16.304027    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452095    2.220060   16.310461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734075    5.930625   14.202778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022220    8.155224   14.202955    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305131    5.928924   14.206917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588094    8.156660   14.200389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595717    6.669957   16.306032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306238    8.899724   16.313108    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018133    6.669308   16.308081    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304306    1.479351   14.200369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590310    3.704860   14.198972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166078    4.442605   16.303276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591439    2.218439   16.306281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166224    5.930691   14.201232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450842    8.154067   14.197714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734824    8.896920   16.299542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448915    6.670081   16.315239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166531    8.897237   16.293233    ( 0.0000,  0.0000,  0.0000)
  48 H      0.156828    1.266756   20.055251    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082258    2.151912   18.993342    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886064    2.125543   20.672280    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822591    4.301362   19.969712    ( 0.0000,  0.0000,  0.0000)
  52 H      3.867166    4.262333   18.787667    ( 0.0000,  0.0000,  0.0000)
  53 H      0.578509    3.587577   20.063302    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996397    4.639254   18.973657    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420553    1.312405   20.615908    ( 0.0000,  0.0000,  0.0000)
  56 H      4.460110    3.001368   20.461407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487750    5.931208   20.714457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834821    6.711620   20.960380    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803549    8.899318   20.043446    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007554    8.985913   19.006797    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694083    7.982350   20.401193    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019856    8.649850   18.957396    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690434    5.769584   20.434029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630102    7.345549   20.521179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291593    2.125942   19.972725    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817937    4.254518   19.788313    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113219    8.851917   19.931512    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885157    2.191015   20.994011    ( 0.0000,  0.0000,  0.0000)
  69 O      0.130073    6.798219   21.061981    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827368    8.955305   19.988983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105541    4.445723   19.950293    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138365    6.555599   20.847332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:05  -5.52   +inf  -266.916202    3             
iter:   2  22:46:08  -5.88  -3.83  -266.915841    2             
iter:   3  22:47:11  -6.56  -3.95  -266.915698    2             
iter:   4  22:48:14  -6.11  -4.23  -266.915520    3             
iter:   5  22:49:17  -7.19  -4.53  -266.915530    2             
iter:   6  22:50:20  -7.09  -4.68  -266.915567    2             
iter:   7  22:51:23  -7.65  -4.66  -266.915546    2             

Converged after 7 iterations.

Dipole moment: (21.787598, 0.849177, 0.129526) |e|*Ang

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

Kinetic:       -620.288047
Potential:     +464.914248
External:        +0.000000
XC:            -122.186360
Entropy (-ST):   -0.554072
Local:          +10.921648
--------------------------
Free energy:   -267.192582
Extrapolated:  -266.915546

Fermi level: -2.21601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46207    0.23033
  0   295     -2.42794    0.22319
  0   296     -2.40225    0.21639
  0   297     -2.25412    0.14854

  1   294     -2.51501    0.23803
  1   295     -2.49976    0.23617
  1   296     -2.45313    0.22865
  1   297     -2.35509    0.20018


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00215    0.04160
  1 Cu    0.00326    0.00086    0.04188
  2 Cu   -0.00011   -0.00215    0.04184
  3 Cu    0.00055    0.00263    0.04471
  4 Cu    0.00635   -0.00019   -0.00893
  5 Cu    0.00532   -0.00148   -0.00882
  6 Cu   -0.00184    0.00060   -0.00675
  7 Cu   -0.00136   -0.00562    0.00187
  8 Cu   -0.00250   -0.00074    0.00346
  9 Cu   -0.00320   -0.00147   -0.00525
 10 Cu    0.00240    0.00048    0.00343
 11 Cu    0.00457   -0.00280   -0.00894
 12 Cu   -0.00249   -0.00326    0.00756
 13 Cu    0.00241   -0.00073    0.01308
 14 Cu    0.01483   -0.00879   -0.03944
 15 Cu   -0.00138   -0.00439    0.00384
 16 Cu    0.00032   -0.00028    0.04486
 17 Cu    0.00239    0.00314    0.03797
 18 Cu   -0.00023    0.00349    0.03958
 19 Cu   -0.00191    0.00351    0.04403
 20 Cu   -0.00087   -0.00899   -0.00131
 21 Cu    0.00392    0.00134    0.01186
 22 Cu   -0.00409    0.00686    0.00201
 23 Cu    0.00064    0.00388   -0.00632
 24 Cu    0.00056    0.00355    0.00283
 25 Cu    0.00146   -0.00099    0.00407
 26 Cu    0.00101   -0.00070    0.00463
 27 Cu   -0.00620    0.00048    0.00658
 28 Cu   -0.00022    0.00524    0.00542
 29 Cu    0.00512    0.00483   -0.00091
 30 Cu    0.00002    0.00068    0.04530
 31 Cu   -0.00246    0.00089    0.04186
 32 Cu    0.00124   -0.00243   -0.00268
 33 Cu   -0.00072    0.00039   -0.02191
 34 Cu   -0.00027   -0.00164    0.00658
 35 Cu   -0.00277   -0.00147    0.00457
 36 Cu   -0.00619    0.00008   -0.00714
 37 Cu   -0.00342   -0.00210    0.00521
 38 Cu    0.00096    0.00319    0.04449
 39 Cu    0.00056    0.00218    0.04630
 40 Cu   -0.00382   -0.00120   -0.00676
 41 Cu    0.00877   -0.00149   -0.00452
 42 Cu    0.00372    0.00107   -0.00038
 43 Cu   -0.00147    0.00013   -0.00264
 44 Cu   -0.00079    0.00291    0.00182
 45 Cu    0.00429    0.00251    0.00511
 46 Cu   -0.00155    0.00205   -0.00631
 47 Cu   -0.00412    0.00367    0.00738
 48 H     0.01476    0.00903   -0.01986
 49 H     0.02962   -0.00927   -0.01465
 50 H    -0.09462    0.07012   -0.02510
 51 H    -0.22440   -0.02278   -0.00385
 52 H     0.09600   -0.07047   -0.03519
 53 H     0.07220    0.08372    0.00941
 54 H    -0.02707   -0.02269    0.08420
 55 H    -0.04536    0.04366   -0.01551
 56 H    -0.01837   -0.01446    0.11323
 57 H     0.00747   -0.00202    0.00217
 58 H    -0.01169    0.00710    0.00118
 59 H    -0.04424    0.04533   -0.01448
 60 H    -0.03004   -0.00943   -0.01918
 61 H    -0.00026   -0.00787    0.00291
 62 H     0.00648    0.04379    0.03749
 63 H    -0.01181    0.00824   -0.01933
 64 H     0.00284    0.00782    0.01248
 65 O    -0.03735   -0.00024   -0.02397
 66 O     0.29857   -0.02332    0.03803
 67 O    -0.00195    0.04066   -0.01047
 68 O     0.11781   -0.12574    0.01768
 69 O     0.00082    0.00573    0.00780
 70 O     0.06854   -0.04685   -0.01356
 71 O    -0.02146   -0.04445   -0.12007
 72 O     0.03418    0.05955   -0.00852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166518    1.480965   14.198278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449922    3.702983   14.198283    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735849    1.480356   14.201650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020711    3.703571   14.204241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307058    4.439461   16.313033    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022138    2.218601   16.319073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731417    4.444723   16.303995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452089    2.220030   16.310481    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734076    5.930629   14.202777    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022222    8.155241   14.202973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305139    5.928916   14.206944    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588105    8.156654   14.200413    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595665    6.669965   16.306058    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306237    8.899761   16.313116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018173    6.669340   16.308071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304298    1.479344   14.200411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590291    3.704857   14.199011    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166025    4.442609   16.303227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591410    2.218419   16.306279    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166219    5.930689   14.201216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450836    8.154073   14.197728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734859    8.896937   16.299542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448901    6.670104   16.315197    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166497    8.897264   16.293254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157050    1.266803   20.055073    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082506    2.151789   18.993296    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884990    2.126386   20.672229    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820358    4.301069   19.969705    ( 0.0000,  0.0000,  0.0000)
  52 H      3.867779    4.261654   18.786885    ( 0.0000,  0.0000,  0.0000)
  53 H      0.579190    3.588394   20.063401    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996210    4.639051   18.974612    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420108    1.313047   20.615895    ( 0.0000,  0.0000,  0.0000)
  56 H      4.459747    3.001599   20.461828    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487797    5.931149   20.714510    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834675    6.711650   20.960392    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803107    8.899579   20.043321    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007286    8.985760   19.006673    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694020    7.982169   20.401244    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019885    8.650106   18.957768    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690326    5.769517   20.433815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630100    7.345488   20.521307    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291339    2.125946   19.972525    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821076    4.254240   19.788210    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113191    8.852161   19.931361    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886134    2.190161   20.994046    ( 0.0000,  0.0000,  0.0000)
  69 O      0.130023    6.798285   21.062075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828050    8.954784   19.988864    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105273    4.445244   19.949140    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138648    6.556086   20.847289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:38  -5.04   +inf  -266.918601    3             
iter:   2  22:57:41  -5.53  -3.65  -266.918512    2             
iter:   3  22:58:44  -6.10  -3.75  -266.917812    2             
iter:   4  22:59:47  -5.44  -3.99  -266.917653    3             
iter:   5  23:00:50  -6.28  -4.21  -266.917522    3             
iter:   6  23:01:53  -6.40  -4.38  -266.917468    2             
iter:   7  23:02:56  -6.70  -4.46  -266.917437    2             
iter:   8  23:03:59  -7.33  -4.66  -266.917429    2             
iter:   9  23:05:01  -8.30  -4.75  -266.917437    2             

Converged after 9 iterations.

Dipole moment: (21.781423, 0.865806, 0.131950) |e|*Ang

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

Kinetic:       -620.171967
Potential:     +464.797755
External:        +0.000000
XC:            -122.185993
Entropy (-ST):   -0.554125
Local:          +10.919831
--------------------------
Free energy:   -267.194500
Extrapolated:  -266.917437

Fermi level: -2.21425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46043    0.23035
  0   295     -2.42621    0.22320
  0   296     -2.40058    0.21642
  0   297     -2.25243    0.14857

  1   294     -2.51329    0.23803
  1   295     -2.49795    0.23616
  1   296     -2.45139    0.22865
  1   297     -2.35341    0.20021


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00223    0.04104
  1 Cu    0.00311    0.00056    0.04163
  2 Cu    0.00006   -0.00220    0.04122
  3 Cu    0.00082    0.00233    0.04437
  4 Cu    0.00650   -0.00019   -0.00952
  5 Cu    0.00563   -0.00141   -0.00960
  6 Cu   -0.00207    0.00063   -0.00723
  7 Cu   -0.00148   -0.00560    0.00107
  8 Cu   -0.00214   -0.00030    0.00270
  9 Cu   -0.00289   -0.00139   -0.00565
 10 Cu    0.00230    0.00091    0.00280
 11 Cu    0.00432   -0.00266   -0.00937
 12 Cu   -0.00236   -0.00323    0.00385
 13 Cu    0.00220   -0.00024    0.00899
 14 Cu    0.01393   -0.00841   -0.04252
 15 Cu   -0.00131   -0.00350    0.00022
 16 Cu    0.00009   -0.00019    0.04478
 17 Cu    0.00225    0.00340    0.03756
 18 Cu   -0.00012    0.00352    0.03952
 19 Cu   -0.00203    0.00379    0.04371
 20 Cu   -0.00116   -0.00909   -0.00199
 21 Cu    0.00389    0.00136    0.01129
 22 Cu   -0.00433    0.00681    0.00158
 23 Cu    0.00076    0.00348   -0.00671
 24 Cu    0.00049    0.00324    0.00200
 25 Cu    0.00111   -0.00125    0.00338
 26 Cu    0.00078   -0.00085    0.00375
 27 Cu   -0.00584   -0.00021    0.00287
 28 Cu   -0.00020    0.00505    0.00162
 29 Cu    0.00467    0.00408   -0.00451
 30 Cu   -0.00028    0.00061    0.04477
 31 Cu   -0.00257    0.00063    0.04147
 32 Cu    0.00104   -0.00237   -0.00332
 33 Cu   -0.00065    0.00046   -0.02238
 34 Cu   -0.00054   -0.00133    0.00558
 35 Cu   -0.00274   -0.00131    0.00366
 36 Cu   -0.00550   -0.00001   -0.01160
 37 Cu   -0.00318   -0.00134    0.00136
 38 Cu    0.00108    0.00326    0.04430
 39 Cu    0.00083    0.00244    0.04591
 40 Cu   -0.00378   -0.00124   -0.00754
 41 Cu    0.00902   -0.00149   -0.00545
 42 Cu    0.00400    0.00102   -0.00103
 43 Cu   -0.00133   -0.00012   -0.00305
 44 Cu   -0.00053    0.00282    0.00117
 45 Cu    0.00399    0.00251    0.00078
 46 Cu   -0.00138    0.00122   -0.00982
 47 Cu   -0.00389    0.00351    0.00323
 48 H     0.00827    0.01668   -0.01989
 49 H     0.02732   -0.00851   -0.02287
 50 H    -0.05196    0.05700   -0.03828
 51 H    -0.05471   -0.03060   -0.03185
 52 H     0.10402   -0.07293   -0.02075
 53 H     0.04494    0.03708    0.01143
 54 H    -0.03686   -0.00961    0.00642
 55 H    -0.03749    0.02678   -0.01920
 56 H    -0.00588   -0.02515    0.12042
 57 H     0.00410    0.00737    0.00565
 58 H    -0.01172    0.00809    0.00081
 59 H    -0.01179    0.04451   -0.01516
 60 H    -0.02585   -0.00948   -0.02555
 61 H     0.00273   -0.00056   -0.00010
 62 H     0.00474    0.04018    0.01681
 63 H     0.00201    0.02732   -0.00914
 64 H    -0.00334    0.02193    0.00766
 65 O    -0.02169   -0.00576   -0.01763
 66 O     0.09966   -0.01601    0.05557
 67 O    -0.00025    0.03502    0.01463
 68 O     0.05413   -0.08544    0.02743
 69 O     0.00525   -0.00311    0.00287
 70 O     0.02288   -0.04592   -0.00657
 71 O     0.03217   -0.00986   -0.04215
 72 O     0.02859    0.02509   -0.01397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166502    1.480965   14.198305    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449916    3.702992   14.198284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735874    1.480370   14.201675    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020715    3.703573   14.204204    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307002    4.439432   16.313089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022150    2.218615   16.319180    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731552    4.444637   16.303963    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452081    2.219989   16.310500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734079    5.930631   14.202777    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022225    8.155265   14.202997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305148    5.928902   14.206983    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588118    8.156645   14.200444    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595586    6.669971   16.306083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306235    8.899821   16.313111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018231    6.669384   16.308045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304283    1.479339   14.200471    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590260    3.704852   14.199069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165947    4.442614   16.303133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591367    2.218392   16.306259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166213    5.930684   14.201190    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450831    8.154081   14.197746    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734913    8.896965   16.299524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448880    6.670131   16.315124    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166446    8.897304   16.293270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157351    1.266928   20.054798    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082870    2.151601   18.993172    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883620    2.127607   20.672068    ( 0.0000,  0.0000,  0.0000)
  51 H      2.818116    4.300556   19.969499    ( 0.0000,  0.0000,  0.0000)
  52 H      3.868760    4.260588   18.785746    ( 0.0000,  0.0000,  0.0000)
  53 H      0.580052    3.589330   20.063571    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995858    4.638833   18.975549    ( 0.0000,  0.0000,  0.0000)
  55 H      4.419473    1.313932   20.615855    ( 0.0000,  0.0000,  0.0000)
  56 H      4.459261    3.001904   20.462498    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487845    5.931124   20.714619    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834447    6.711701   20.960410    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802650    8.899966   20.043123    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006903    8.985520   19.006440    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693940    7.981936   20.401303    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019915    8.650468   18.958199    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690256    5.769543   20.433554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630050    7.345485   20.521471    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291053    2.125914   19.972269    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824463    4.253842   19.788184    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113156    8.852492   19.931301    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887182    2.189141   20.994152    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129972    6.798317   21.062185    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828789    8.953982   19.988733    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105222    4.444761   19.947910    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139048    6.556597   20.847169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:11  -5.04   +inf  -266.918947    3             
iter:   2  23:09:13  -6.35  -3.91  -266.918604    2             
iter:   3  23:10:16  -5.56  -4.04  -266.918701    3             
iter:   4  23:11:19  -5.77  -3.81  -266.918176    2             
iter:   5  23:12:22  -6.23  -4.14  -266.918097    2             
iter:   6  23:13:26  -6.23  -4.45  -266.918096    3             
iter:   7  23:14:29  -7.11  -4.51  -266.918069    2             
iter:   8  23:15:32  -7.35  -4.65  -266.918062    2             
iter:   9  23:16:35  -7.35  -4.81  -266.918052    2             
iter:  10  23:17:38  -8.26  -4.94  -266.918058    2             

Converged after 10 iterations.

Dipole moment: (21.775922, 0.894706, 0.132429) |e|*Ang

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

Kinetic:       -620.378785
Potential:     +464.968746
External:        +0.000000
XC:            -122.150070
Entropy (-ST):   -0.554075
Local:          +10.919089
--------------------------
Free energy:   -267.195095
Extrapolated:  -266.918058

Fermi level: -2.21366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45978    0.23034
  0   295     -2.42555    0.22318
  0   296     -2.39999    0.21642
  0   297     -2.25178    0.14854

  1   294     -2.51267    0.23803
  1   295     -2.49740    0.23617
  1   296     -2.45079    0.22865
  1   297     -2.35282    0.20021


No gap

Forces in eV/Ang:
  0 Cu    0.00146   -0.00213    0.04166
  1 Cu    0.00316    0.00081    0.04213
  2 Cu   -0.00003   -0.00210    0.04198
  3 Cu    0.00073    0.00255    0.04494
  4 Cu    0.00631   -0.00024   -0.00910
  5 Cu    0.00542   -0.00135   -0.00876
  6 Cu   -0.00180    0.00057   -0.00686
  7 Cu   -0.00134   -0.00558    0.00181
  8 Cu   -0.00181   -0.00069    0.00279
  9 Cu   -0.00293   -0.00151   -0.00534
 10 Cu    0.00178    0.00058    0.00317
 11 Cu    0.00407   -0.00275   -0.00910
 12 Cu   -0.00206   -0.00271    0.00601
 13 Cu    0.00147   -0.00074    0.01081
 14 Cu    0.01249   -0.00764   -0.03879
 15 Cu   -0.00133   -0.00368    0.00245
 16 Cu    0.00019   -0.00027    0.04530
 17 Cu    0.00228    0.00315    0.03823
 18 Cu   -0.00017    0.00342    0.03999
 19 Cu   -0.00194    0.00350    0.04426
 20 Cu   -0.00097   -0.00907   -0.00123
 21 Cu    0.00400    0.00140    0.01162
 22 Cu   -0.00423    0.00673    0.00200
 23 Cu    0.00049    0.00381   -0.00605
 24 Cu    0.00036    0.00304    0.00235
 25 Cu    0.00114   -0.00071    0.00323
 26 Cu    0.00103   -0.00079    0.00394
 27 Cu   -0.00500    0.00033    0.00499
 28 Cu   -0.00016    0.00435    0.00366
 29 Cu    0.00386    0.00443   -0.00220
 30 Cu   -0.00015    0.00069    0.04547
 31 Cu   -0.00252    0.00090    0.04214
 32 Cu    0.00114   -0.00236   -0.00242
 33 Cu   -0.00076    0.00043   -0.02183
 34 Cu   -0.00034   -0.00171    0.00540
 35 Cu   -0.00233   -0.00141    0.00313
 36 Cu   -0.00449    0.00029   -0.00947
 37 Cu   -0.00236   -0.00159    0.00353
 38 Cu    0.00101    0.00318    0.04487
 39 Cu    0.00070    0.00218    0.04648
 40 Cu   -0.00385   -0.00117   -0.00667
 41 Cu    0.00889   -0.00146   -0.00463
 42 Cu    0.00381    0.00099   -0.00061
 43 Cu   -0.00113    0.00041   -0.00266
 44 Cu   -0.00067    0.00291    0.00183
 45 Cu    0.00313    0.00210    0.00311
 46 Cu   -0.00128    0.00151   -0.00741
 47 Cu   -0.00314    0.00293    0.00539
 48 H     0.00157    0.02355   -0.01879
 49 H     0.02482   -0.00719   -0.03090
 50 H    -0.00043    0.03937   -0.05368
 51 H     0.11813   -0.03782   -0.05943
 52 H     0.11117   -0.07538    0.01205
 53 H     0.01529   -0.01346    0.01382
 54 H    -0.04658    0.00409   -0.07383
 55 H    -0.02797    0.00420   -0.02415
 56 H     0.00650   -0.03523    0.12765
 57 H     0.00136    0.01517    0.00836
 58 H    -0.00952    0.00896    0.00035
 59 H     0.02246    0.04241   -0.01509
 60 H    -0.02139   -0.00977   -0.02871
 61 H     0.00636    0.00829   -0.00326
 62 H     0.00319    0.03673   -0.00278
 63 H     0.01557    0.04447    0.00052
 64 H    -0.00788    0.03445    0.00365
 65 O    -0.00611   -0.00877   -0.01257
 66 O    -0.10957   -0.00749    0.05481
 67 O     0.00059    0.02645    0.03838
 68 O    -0.02288   -0.03421    0.03959
 69 O     0.00664   -0.00985   -0.00178
 70 O    -0.02663   -0.04244   -0.00367
 71 O     0.08540    0.02797    0.03776
 72 O     0.02059   -0.00767   -0.01975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166485    1.480965   14.198341    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449910    3.703005   14.198288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735905    1.480388   14.201709    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020717    3.703576   14.204157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306929    4.439396   16.313171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022163    2.218633   16.319326    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731722    4.444527   16.303950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452068    2.219937   16.310531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734083    5.930632   14.202782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022226    8.155295   14.203028    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305158    5.928883   14.207032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588137    8.156631   14.200484    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595485    6.669980   16.306119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306233    8.899898   16.313107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018304    6.669442   16.308017    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304261    1.479331   14.200550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590221    3.704847   14.199143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165848    4.442622   16.303006    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591314    2.218357   16.306236    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166206    5.930677   14.201156    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450824    8.154091   14.197772    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734979    8.897001   16.299501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448851    6.670166   16.315035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166382    8.897357   16.293295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157695    1.267173   20.054432    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083337    2.151356   18.992922    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882250    2.129107   20.671710    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816876    4.299777   19.968927    ( 0.0000,  0.0000,  0.0000)
  52 H      3.870151    4.259117   18.784433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.580923    3.590088   20.063826    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995285    4.638679   18.975998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418704    1.314933   20.615762    ( 0.0000,  0.0000,  0.0000)
  56 H      4.458715    3.002239   20.463456    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487876    5.931178   20.714802    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834148    6.711778   20.960430    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802378    8.900467   20.042851    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006429    8.985188   19.006077    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693865    7.981700   20.401352    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019938    8.650913   18.958574    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690304    5.769760   20.433304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629925    7.345612   20.521648    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290829    2.125827   19.971984    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826875    4.253372   19.788213    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113119    8.852858   19.931473    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887849    2.188257   20.994397    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129927    6.798275   21.062285    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829296    8.952913   19.988605    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105705    4.444493   19.947070    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139521    6.556939   20.846939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:49  -5.15   +inf  -266.918696    3             
iter:   2  23:21:52  -5.71  -3.77  -266.918660    2             
iter:   3  23:22:55  -6.32  -3.83  -266.918185    2             
iter:   4  23:23:58  -5.66  -4.13  -266.918119    3             
iter:   5  23:25:01  -6.48  -4.26  -266.918042    2             
iter:   6  23:26:04  -6.63  -4.46  -266.918013    2             
iter:   7  23:27:07  -7.10  -4.61  -266.917979    2             
iter:   8  23:28:10  -7.47  -4.71  -266.917979    2             

Converged after 8 iterations.

Dipole moment: (21.774534, 0.939317, 0.134034) |e|*Ang

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

Kinetic:       -620.341517
Potential:     +464.921339
External:        +0.000000
XC:            -122.139291
Entropy (-ST):   -0.554122
Local:          +10.918551
--------------------------
Free energy:   -267.195040
Extrapolated:  -266.917979

Fermi level: -2.21296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45915    0.23036
  0   295     -2.42482    0.22318
  0   296     -2.39934    0.21644
  0   297     -2.25110    0.14856

  1   294     -2.51200    0.23803
  1   295     -2.49668    0.23616
  1   296     -2.45010    0.22866
  1   297     -2.35203    0.20018


No gap

Forces in eV/Ang:
  0 Cu    0.00143   -0.00209    0.03997
  1 Cu    0.00297    0.00116    0.04035
  2 Cu    0.00014   -0.00209    0.04030
  3 Cu    0.00089    0.00296    0.04329
  4 Cu    0.00613    0.00017   -0.01022
  5 Cu    0.00553   -0.00121   -0.00948
  6 Cu   -0.00183    0.00091   -0.00790
  7 Cu   -0.00159   -0.00544    0.00088
  8 Cu   -0.00161   -0.00055    0.00255
  9 Cu   -0.00321   -0.00142   -0.00623
 10 Cu    0.00144    0.00061    0.00256
 11 Cu    0.00430   -0.00269   -0.00964
 12 Cu   -0.00107   -0.00255    0.00319
 13 Cu    0.00178   -0.00124    0.00780
 14 Cu    0.01147   -0.00701   -0.04159
 15 Cu   -0.00176   -0.00382   -0.00030
 16 Cu    0.00002   -0.00031    0.04355
 17 Cu    0.00230    0.00277    0.03653
 18 Cu   -0.00019    0.00339    0.03836
 19 Cu   -0.00210    0.00307    0.04261
 20 Cu   -0.00108   -0.00951   -0.00187
 21 Cu    0.00373    0.00135    0.01063
 22 Cu   -0.00411    0.00657    0.00115
 23 Cu    0.00033    0.00397   -0.00692
 24 Cu    0.00034    0.00259    0.00196
 25 Cu    0.00127   -0.00068    0.00269
 26 Cu    0.00105   -0.00105    0.00394
 27 Cu   -0.00446    0.00061    0.00246
 28 Cu    0.00020    0.00399    0.00158
 29 Cu    0.00386    0.00460   -0.00507
 30 Cu   -0.00027    0.00068    0.04368
 31 Cu   -0.00250    0.00127    0.04030
 32 Cu    0.00123   -0.00219   -0.00328
 33 Cu   -0.00058    0.00090   -0.02276
 34 Cu   -0.00025   -0.00147    0.00506
 35 Cu   -0.00217   -0.00116    0.00248
 36 Cu   -0.00457    0.00028   -0.01167
 37 Cu   -0.00209   -0.00155    0.00110
 38 Cu    0.00121    0.00317    0.04319
 39 Cu    0.00084    0.00180    0.04496
 40 Cu   -0.00353   -0.00155   -0.00757
 41 Cu    0.00875   -0.00184   -0.00546
 42 Cu    0.00396    0.00089   -0.00164
 43 Cu   -0.00116    0.00046   -0.00287
 44 Cu   -0.00069    0.00272    0.00142
 45 Cu    0.00266    0.00190    0.00045
 46 Cu   -0.00171    0.00175   -0.01016
 47 Cu   -0.00310    0.00254    0.00320
 48 H    -0.00232    0.02535   -0.01608
 49 H     0.02299   -0.00551   -0.03638
 50 H     0.04184    0.02132   -0.06498
 51 H     0.22168   -0.04122   -0.07633
 52 H     0.11484   -0.07742    0.05562
 53 H    -0.00299   -0.04502    0.01554
 54 H    -0.05149    0.01220   -0.11850
 55 H    -0.01882   -0.01735   -0.02832
 56 H     0.01467   -0.04242    0.13340
 57 H     0.00123    0.01585    0.00819
 58 H    -0.00419    0.00929    0.00001
 59 H     0.04285    0.03874   -0.01379
 60 H    -0.01810   -0.01081   -0.02611
 61 H     0.00931    0.01587   -0.00509
 62 H     0.00255    0.03545   -0.01171
 63 H     0.02311    0.05141    0.00488
 64 H    -0.00688    0.03798    0.00339
 65 O     0.00400   -0.00615   -0.01027
 66 O    -0.23073   -0.00371    0.03134
 67 O     0.00035    0.01758    0.04994
 68 O    -0.08164    0.01058    0.04878
 69 O     0.00248   -0.00869   -0.00349
 70 O    -0.05777   -0.03709   -0.00695
 71 O     0.11402    0.04971    0.08122
 72 O     0.01289   -0.01931   -0.02250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166467    1.480967   14.198382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449902    3.703020   14.198290    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735940    1.480412   14.201749    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020719    3.703581   14.204097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306847    4.439354   16.313259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022177    2.218651   16.319490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731920    4.444397   16.303929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452049    2.219872   16.310559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734087    5.930634   14.202787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022228    8.155326   14.203064    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305170    5.928861   14.207088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588159    8.156613   14.200532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595367    6.669994   16.306151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306233    8.899989   16.313090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018391    6.669514   16.307972    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304234    1.479323   14.200643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590174    3.704842   14.199227    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165730    4.442632   16.302837    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591254    2.218316   16.306193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166198    5.930669   14.201114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450817    8.154101   14.197802    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735055    8.897043   16.299456    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448813    6.670209   16.314914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166306    8.897418   16.293314    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158055    1.267539   20.053998    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083887    2.151066   18.992523    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881134    2.130751   20.671107    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817173    4.298734   19.967917    ( 0.0000,  0.0000,  0.0000)
  52 H      3.871931    4.257267   18.783220    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581695    3.590495   20.064170    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994480    4.638634   18.975735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417868    1.315905   20.615599    ( 0.0000,  0.0000,  0.0000)
  56 H      4.458156    3.002574   20.464709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487892    5.931309   20.715053    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833816    6.711880   20.960451    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802396    8.901047   20.042520    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005890    8.984764   19.005611    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693811    7.981507   20.401381    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019948    8.651426   18.958845    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690506    5.770193   20.433089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629737    7.345879   20.521835    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290725    2.125709   19.971688    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827664    4.252859   19.788139    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113077    8.853202   19.931925    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887814    2.187769   20.994818    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129860    6.798173   21.062365    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829405    8.951628   19.988461    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106847    4.444552   19.946846    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140014    6.557059   20.846590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:21  -5.32   +inf  -266.919902    3             
iter:   2  23:34:24  -5.54  -3.70  -266.919257    2             
iter:   3  23:35:27  -6.32  -3.84  -266.918859    2             
iter:   4  23:36:30  -6.67  -4.29  -266.918786    2             
iter:   5  23:37:33  -6.94  -4.44  -266.918766    2             
iter:   6  23:38:37  -7.24  -4.59  -266.918784    2             
iter:   7  23:39:40  -7.27  -4.76  -266.918794    2             
iter:   8  23:40:43  -8.25  -4.91  -266.918802    2             

Converged after 8 iterations.

Dipole moment: (21.780106, 1.001374, 0.132437) |e|*Ang

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

Kinetic:       -620.604384
Potential:     +465.145855
External:        +0.000000
XC:            -122.102819
Entropy (-ST):   -0.554047
Local:          +10.919570
--------------------------
Free energy:   -267.195825
Extrapolated:  -266.918802

Fermi level: -2.21371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45980    0.23034
  0   295     -2.42547    0.22315
  0   296     -2.40005    0.21642
  0   297     -2.25178    0.14851

  1   294     -2.51271    0.23803
  1   295     -2.49750    0.23617
  1   296     -2.45082    0.22865
  1   297     -2.35281    0.20019


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00213    0.04163
  1 Cu    0.00359    0.00213    0.04201
  2 Cu   -0.00045   -0.00215    0.04239
  3 Cu    0.00005    0.00377    0.04478
  4 Cu    0.00615   -0.00011   -0.00942
  5 Cu    0.00427   -0.00098   -0.00762
  6 Cu   -0.00050    0.00065   -0.00651
  7 Cu   -0.00021   -0.00527    0.00307
  8 Cu   -0.00285   -0.00157    0.00298
  9 Cu   -0.00391   -0.00270   -0.00557
 10 Cu    0.00151   -0.00011    0.00368
 11 Cu    0.00542   -0.00392   -0.00897
 12 Cu   -0.00191   -0.00259    0.00779
 13 Cu    0.00092   -0.00248    0.01182
 14 Cu    0.01046   -0.00661   -0.03616
 15 Cu   -0.00116   -0.00457    0.00417
 16 Cu    0.00085   -0.00020    0.04498
 17 Cu    0.00251    0.00196    0.03831
 18 Cu   -0.00038    0.00340    0.03930
 19 Cu   -0.00145    0.00223    0.04411
 20 Cu    0.00014   -0.00932    0.00015
 21 Cu    0.00515    0.00126    0.01111
 22 Cu   -0.00437    0.00630    0.00179
 23 Cu    0.00085    0.00466   -0.00595
 24 Cu    0.00198    0.00344    0.00277
 25 Cu    0.00190    0.00049    0.00228
 26 Cu    0.00042    0.00025    0.00442
 27 Cu   -0.00402    0.00263    0.00679
 28 Cu    0.00027    0.00371    0.00560
 29 Cu    0.00278    0.00553   -0.00025
 30 Cu    0.00059    0.00065    0.04594
 31 Cu   -0.00227    0.00217    0.04222
 32 Cu    0.00110   -0.00203   -0.00066
 33 Cu   -0.00196    0.00063   -0.02168
 34 Cu    0.00085   -0.00249    0.00524
 35 Cu   -0.00244   -0.00257    0.00134
 36 Cu   -0.00287   -0.00009   -0.00433
 37 Cu   -0.00167   -0.00318    0.00543
 38 Cu    0.00057    0.00322    0.04431
 39 Cu   -0.00000    0.00095    0.04606
 40 Cu   -0.00492   -0.00125   -0.00613
 41 Cu    0.00889   -0.00161   -0.00424
 42 Cu    0.00281    0.00066   -0.00168
 43 Cu   -0.00244    0.00152   -0.00262
 44 Cu   -0.00179    0.00412    0.00247
 45 Cu    0.00231    0.00223    0.00596
 46 Cu   -0.00084    0.00265   -0.00477
 47 Cu   -0.00292    0.00248    0.00796
 48 H    -0.00257    0.02080   -0.01154
 49 H     0.02202   -0.00329   -0.03703
 50 H     0.06268    0.00552   -0.06838
 51 H     0.23137   -0.03930   -0.07928
 52 H     0.11288   -0.07792    0.09937
 53 H    -0.00428   -0.04735    0.01558
 54 H    -0.04901    0.01158   -0.11011
 55 H    -0.01198   -0.03460   -0.03137
 56 H     0.01433   -0.04161    0.13356
 57 H     0.00340    0.00968    0.00509
 58 H     0.00306    0.00877   -0.00050
 59 H     0.04290    0.03348   -0.01117
 60 H    -0.01652   -0.01242   -0.01736
 61 H     0.01083    0.02079   -0.00512
 62 H     0.00318    0.03682   -0.00608
 63 H     0.02192    0.04438    0.00185
 64 H    -0.00041    0.03169    0.00662
 65 O     0.00313    0.00456   -0.01416
 66 O    -0.23149   -0.00487   -0.00954
 67 O    -0.00215    0.01000    0.04159
 68 O    -0.10281    0.03800    0.05077
 69 O    -0.00611   -0.00037   -0.00274
 70 O    -0.05940   -0.02807   -0.01863
 71 O     0.10053    0.04826    0.06678
 72 O     0.00670   -0.00626   -0.02191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166441    1.480964   14.198432    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449886    3.703031   14.198293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735978    1.480435   14.201799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020729    3.703579   14.204028    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306750    4.439306   16.313385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022187    2.218663   16.319699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732140    4.444250   16.303922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452028    2.219792   16.310610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734093    5.930643   14.202796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022238    8.155365   14.203109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305188    5.928843   14.207148    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588182    8.156599   14.200590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595236    6.670025   16.306205    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306234    8.900092   16.313084    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018484    6.669605   16.307939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304207    1.479309   14.200751    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590119    3.704830   14.199316    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165605    4.442643   16.302674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591189    2.218258   16.306158    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166181    5.930668   14.201065    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450803    8.154121   14.197843    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735138    8.897094   16.299426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448771    6.670265   16.314796    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166219    8.897488   16.293356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158432    1.267990   20.053530    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084511    2.150749   18.991981    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880384    2.132430   20.670260    ( 0.0000,  0.0000,  0.0000)
  51 H      2.818959    4.297455   19.966476    ( 0.0000,  0.0000,  0.0000)
  52 H      3.874059    4.255057   18.782365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582370    3.590560   20.064597    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993475    4.638686   18.974862    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417014    1.316743   20.615353    ( 0.0000,  0.0000,  0.0000)
  56 H      4.457576    3.002931   20.466240    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487907    5.931472   20.715350    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833496    6.712003   20.960469    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802684    8.901665   20.042148    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005301    8.984244   19.005102    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693785    7.981383   20.401392    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019950    8.652010   18.959055    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690847    5.770784   20.432889    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629531    7.346238   20.522054    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290732    2.125628   19.971355    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826938    4.252297   19.787704    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113014    8.853477   19.932587    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886992    2.187821   20.995407    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129719    6.798065   21.062431    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829133    8.950193   19.988229    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108526    4.444904   19.947107    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140489    6.557052   20.846133    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:31  -5.13   +inf  -266.921262    2             
iter:   2  23:45:34  -5.57  -3.71  -266.921229    2             
iter:   3  23:46:37  -6.31  -3.81  -266.920607    2             
iter:   4  23:47:40  -5.69  -4.20  -266.920690    2             
iter:   5  23:48:43  -6.44  -4.30  -266.920568    2             
iter:   6  23:49:46  -6.76  -4.47  -266.920539    2             
iter:   7  23:50:49  -7.22  -4.69  -266.920517    2             
iter:   8  23:51:53  -7.98  -4.82  -266.920509    2             

Converged after 8 iterations.

Dipole moment: (21.794734, 1.080277, 0.133378) |e|*Ang

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

Kinetic:       -620.309692
Potential:     +464.875692
External:        +0.000000
XC:            -122.131916
Entropy (-ST):   -0.554120
Local:          +10.922467
--------------------------
Free energy:   -267.197569
Extrapolated:  -266.920509

Fermi level: -2.21339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45963    0.23037
  0   295     -2.42518    0.22316
  0   296     -2.39979    0.21644
  0   297     -2.25152    0.14854

  1   294     -2.51242    0.23803
  1   295     -2.49707    0.23616
  1   296     -2.45050    0.22865
  1   297     -2.35250    0.20019


No gap

Forces in eV/Ang:
  0 Cu    0.00159   -0.00162    0.04072
  1 Cu    0.00346    0.00075    0.04093
  2 Cu   -0.00045   -0.00173    0.04114
  3 Cu    0.00064    0.00254    0.04395
  4 Cu    0.00597   -0.00071   -0.00986
  5 Cu    0.00522   -0.00116   -0.00857
  6 Cu   -0.00119   -0.00018   -0.00774
  7 Cu   -0.00109   -0.00545    0.00141
  8 Cu   -0.00108   -0.00090    0.00105
  9 Cu   -0.00327   -0.00222   -0.00642
 10 Cu    0.00078    0.00021    0.00188
 11 Cu    0.00433   -0.00366   -0.00949
 12 Cu   -0.00201   -0.00240    0.00407
 13 Cu   -0.00024   -0.00148    0.00691
 14 Cu    0.00946   -0.00575   -0.04517
 15 Cu   -0.00025   -0.00358   -0.00154
 16 Cu    0.00026   -0.00072    0.04387
 17 Cu    0.00209    0.00329    0.03701
 18 Cu    0.00005    0.00301    0.03876
 19 Cu   -0.00152    0.00355    0.04312
 20 Cu   -0.00073   -0.00872   -0.00128
 21 Cu    0.00417    0.00157    0.01088
 22 Cu   -0.00414    0.00643    0.00142
 23 Cu    0.00005    0.00460   -0.00686
 24 Cu    0.00019    0.00275    0.00072
 25 Cu    0.00104   -0.00008    0.00118
 26 Cu    0.00095   -0.00036    0.00236
 27 Cu   -0.00283    0.00116    0.00260
 28 Cu   -0.00086    0.00339    0.00188
 29 Cu    0.00104    0.00406   -0.00566
 30 Cu    0.00014    0.00103    0.04436
 31 Cu   -0.00275    0.00065    0.04075
 32 Cu    0.00104   -0.00213   -0.00256
 33 Cu   -0.00115    0.00013   -0.02219
 34 Cu   -0.00023   -0.00169    0.00276
 35 Cu   -0.00182   -0.00187   -0.00010
 36 Cu   -0.00197    0.00017   -0.00735
 37 Cu   -0.00120   -0.00141    0.00235
 38 Cu    0.00073    0.00283    0.04365
 39 Cu    0.00047    0.00231    0.04558
 40 Cu   -0.00388   -0.00076   -0.00695
 41 Cu    0.00875   -0.00095   -0.00464
 42 Cu    0.00360    0.00094   -0.00127
 43 Cu   -0.00086    0.00111   -0.00323
 44 Cu   -0.00055    0.00355    0.00065
 45 Cu    0.00127    0.00183    0.00052
 46 Cu   -0.00008    0.00158   -0.01082
 47 Cu   -0.00087    0.00190    0.00344
 48 H    -0.00056    0.01188   -0.00542
 49 H     0.02129   -0.00054   -0.03497
 50 H     0.05586   -0.00611   -0.06158
 51 H     0.15045   -0.03224   -0.06954
 52 H     0.10552   -0.07650    0.12175
 53 H     0.01036   -0.02236    0.01435
 54 H    -0.03978    0.00408   -0.05818
 55 H    -0.00708   -0.04252   -0.03143
 56 H     0.00598   -0.03409    0.12824
 57 H     0.00634    0.00034    0.00089
 58 H     0.00921    0.00736   -0.00108
 59 H     0.02326    0.02711   -0.00736
 60 H    -0.01570   -0.01423   -0.00864
 61 H     0.01024    0.02196   -0.00284
 62 H     0.00452    0.03951    0.00853
 63 H     0.01429    0.02827   -0.00600
 64 H     0.00827    0.01994    0.01141
 65 O    -0.00490    0.01776   -0.01700
 66 O    -0.12608   -0.00957   -0.03823
 67 O    -0.00538    0.00679    0.02378
 68 O    -0.08255    0.04234    0.04523
 69 O    -0.01393    0.01023   -0.00010
 70 O    -0.03632   -0.01748   -0.02756
 71 O     0.05394    0.02514    0.01472
 72 O     0.00361    0.02028   -0.01742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166420    1.480961   14.198476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449867    3.703039   14.198292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736015    1.480461   14.201849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020740    3.703571   14.203945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306637    4.439254   16.313524    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022185    2.218674   16.319919    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732379    4.444088   16.303857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452012    2.219701   16.310648    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734096    5.930656   14.202806    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022246    8.155405   14.203149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305206    5.928825   14.207205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588210    8.156584   14.200645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595096    6.670062   16.306253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306230    8.900207   16.313063    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018574    6.669708   16.307883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304174    1.479295   14.200857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590058    3.704815   14.199398    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165476    4.442657   16.302494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591121    2.218196   16.306110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166166    5.930670   14.201004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450789    8.154146   14.197882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735222    8.897151   16.299370    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448730    6.670326   16.314641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166135    8.897563   16.293389    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158846    1.268471   20.053066    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085208    2.150419   18.991308    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879939    2.134083   20.669217    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821687    4.295973   19.964650    ( 0.0000,  0.0000,  0.0000)
  52 H      3.876491    4.252479   18.781995    ( 0.0000,  0.0000,  0.0000)
  53 H      0.583059    3.590456   20.065105    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992326    4.638785   18.973732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416169    1.317402   20.615026    ( 0.0000,  0.0000,  0.0000)
  56 H      4.456898    3.003393   20.468012    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487941    5.931603   20.715670    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833224    6.712137   20.960483    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803108    8.902278   20.041759    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004660    8.983605   19.004605    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693781    7.981331   20.401403    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019952    8.652682   18.959307    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691278    5.771424   20.432648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629361    7.346608   20.522339    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290798    2.125677   19.970962    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825416    4.251646   19.786687    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112906    8.853660   19.933342    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885510    2.188454   20.996118    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129446    6.798023   21.062502    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828637    8.948659   19.987843    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110437    4.445393   19.947495    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140929    6.557099   20.845594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:41  -4.88   +inf  -266.925100    3             
iter:   2  23:56:44  -5.08  -3.47  -266.923829    3             
iter:   3  23:57:48  -5.85  -3.59  -266.922548    2             
iter:   4  23:58:51  -5.56  -4.02  -266.922214    3             
iter:   5  23:59:54  -6.46  -4.17  -266.922102    3             
iter:   6  00:00:57  -6.46  -4.27  -266.922121    2             
iter:   7  00:02:00  -6.76  -4.55  -266.922178    2             
iter:   8  00:03:03  -7.48  -4.53  -266.922161    2             

Converged after 8 iterations.

Dipole moment: (21.817876, 1.175730, 0.130365) |e|*Ang

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

Kinetic:       -620.704128
Potential:     +465.235030
External:        +0.000000
XC:            -122.102320
Entropy (-ST):   -0.553987
Local:          +10.926251
--------------------------
Free energy:   -267.199154
Extrapolated:  -266.922161

Fermi level: -2.21490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46090    0.23032
  0   295     -2.42659    0.22313
  0   296     -2.40120    0.21641
  0   297     -2.25289    0.14846

  1   294     -2.51385    0.23802
  1   295     -2.49867    0.23617
  1   296     -2.45197    0.22864
  1   297     -2.35402    0.20020


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00187    0.04333
  1 Cu    0.00276    0.00097    0.04382
  2 Cu    0.00042   -0.00192    0.04428
  3 Cu    0.00072    0.00252    0.04678
  4 Cu    0.00577   -0.00107   -0.00827
  5 Cu    0.00477   -0.00125   -0.00675
  6 Cu   -0.00080   -0.00033   -0.00519
  7 Cu   -0.00088   -0.00558    0.00383
  8 Cu   -0.00152   -0.00130    0.00131
  9 Cu   -0.00289   -0.00267   -0.00411
 10 Cu    0.00060    0.00038    0.00298
 11 Cu    0.00430   -0.00383   -0.00750
 12 Cu   -0.00360   -0.00185    0.01161
 13 Cu   -0.00189   -0.00076    0.01396
 14 Cu    0.00774   -0.00438   -0.03840
 15 Cu    0.00070   -0.00210    0.00588
 16 Cu    0.00021   -0.00044    0.04704
 17 Cu    0.00271    0.00325    0.04035
 18 Cu   -0.00051    0.00305    0.04149
 19 Cu   -0.00226    0.00341    0.04617
 20 Cu   -0.00034   -0.00854    0.00159
 21 Cu    0.00453    0.00172    0.01260
 22 Cu   -0.00437    0.00640    0.00349
 23 Cu    0.00068    0.00416   -0.00455
 24 Cu    0.00122    0.00260    0.00128
 25 Cu    0.00071    0.00046    0.00156
 26 Cu    0.00029    0.00023    0.00266
 27 Cu   -0.00218    0.00113    0.00997
 28 Cu   -0.00112    0.00238    0.00900
 29 Cu   -0.00106    0.00293    0.00236
 30 Cu   -0.00002    0.00094    0.04761
 31 Cu   -0.00211    0.00103    0.04400
 32 Cu    0.00124   -0.00235    0.00063
 33 Cu   -0.00140   -0.00022   -0.02012
 34 Cu    0.00036   -0.00216    0.00251
 35 Cu   -0.00194   -0.00254   -0.00050
 36 Cu    0.00105    0.00015    0.00271
 37 Cu   -0.00036   -0.00116    0.01057
 38 Cu    0.00135    0.00297    0.04633
 39 Cu    0.00061    0.00222    0.04807
 40 Cu   -0.00419   -0.00024   -0.00508
 41 Cu    0.00869   -0.00071   -0.00335
 42 Cu    0.00347    0.00093   -0.00041
 43 Cu   -0.00133    0.00152   -0.00181
 44 Cu   -0.00107    0.00417    0.00158
 45 Cu    0.00066    0.00164    0.00936
 46 Cu    0.00159    0.00054   -0.00232
 47 Cu   -0.00010    0.00140    0.01134
 48 H     0.00085    0.00323    0.00113
 49 H     0.02061    0.00232   -0.03091
 50 H     0.02624   -0.01250   -0.04713
 51 H     0.01580   -0.02191   -0.05410
 52 H     0.09539   -0.07402    0.11010
 53 H     0.03271    0.01559    0.01238
 54 H    -0.02708   -0.00563    0.01001
 55 H    -0.00398   -0.03981   -0.02860
 56 H    -0.00847   -0.02038    0.11665
 57 H     0.00804   -0.00599   -0.00206
 58 H     0.01072    0.00553   -0.00213
 59 H    -0.00669    0.02054   -0.00345
 60 H    -0.01493   -0.01604   -0.00468
 61 H     0.00802    0.02038    0.00065
 62 H     0.00588    0.04187    0.02419
 63 H     0.00472    0.01164   -0.01487
 64 H     0.01380    0.01074    0.01427
 65 O    -0.01700    0.02760   -0.02357
 66 O     0.03785   -0.01521   -0.04299
 67 O    -0.00765    0.00896    0.00059
 68 O    -0.03010    0.02137    0.03354
 69 O    -0.01409    0.01636    0.00163
 70 O    -0.00026   -0.00471   -0.03371
 71 O    -0.00504   -0.00593   -0.05357
 72 O     0.00337    0.04308   -0.01058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166397    1.480955   14.198524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449843    3.703041   14.198305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736054    1.480494   14.201914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020755    3.703554   14.203849    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306477    4.439195   16.313768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022153    2.218691   16.320252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732658    4.443901   16.303741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452006    2.219600   16.310744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734103    5.930677   14.202836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022262    8.155452   14.203194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305224    5.928810   14.207270    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588240    8.156573   14.200704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594935    6.670112   16.306368    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306214    8.900341   16.313085    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018651    6.669828   16.307866    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304132    1.479273   14.200974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589981    3.704788   14.199480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165356    4.442676   16.302367    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591049    2.218122   16.306114    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166146    5.930680   14.200933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450769    8.154186   14.197931    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735311    8.897221   16.299358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448700    6.670392   16.314497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166052    8.897650   16.293489    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159370    1.268969   20.052612    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086077    2.150059   18.990429    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879540    2.135838   20.667947    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824633    4.294167   19.962268    ( 0.0000,  0.0000,  0.0000)
  52 H      3.879489    4.249165   18.782056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.584058    3.590487   20.065753    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990982    4.638864   18.972785    ( 0.0000,  0.0000,  0.0000)
  55 H      4.415263    1.317940   20.614590    ( 0.0000,  0.0000,  0.0000)
  56 H      4.455878    3.004184   20.470195    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488018    5.931653   20.716030    ( 0.0000,  0.0000,  0.0000)
  58 H      6.832992    6.712282   20.960484    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803470    8.902896   20.041335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003885    8.982725   19.004100    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693783    7.981347   20.401446    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019965    8.653566   18.959787    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691785    5.772051   20.432246    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629268    7.346955   20.522767    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290835    2.125986   19.970386    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824261    4.250755   19.784797    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112708    8.853774   19.934088    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883534    2.189671   20.996938    ( 0.0000,  0.0000,  0.0000)
  69 O      0.128979    6.798112   21.062604    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828142    8.946931   19.987168    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112322    4.445816   19.947450    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141382    6.557432   20.844956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:19  -4.77   +inf  -266.925231    3             
iter:   2  00:09:22  -5.20  -3.48  -266.924723    3             
iter:   3  00:10:25  -5.87  -3.64  -266.923346    2             
iter:   4  00:11:28  -5.71  -3.92  -266.923242    3             
iter:   5  00:12:31  -6.09  -4.09  -266.923068    3             
iter:   6  00:13:35  -6.34  -4.38  -266.922991    2             
iter:   7  00:14:38  -6.28  -4.42  -266.923010    2             
iter:   8  00:15:41  -7.49  -4.55  -266.922976    2             

Converged after 8 iterations.

Dipole moment: (21.847269, 1.295249, 0.133472) |e|*Ang

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

Kinetic:       -620.029859
Potential:     +464.645730
External:        +0.000000
XC:            -122.192506
Entropy (-ST):   -0.554135
Local:          +10.930727
--------------------------
Free energy:   -267.200043
Extrapolated:  -266.922976

Fermi level: -2.21359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45973    0.23035
  0   295     -2.42539    0.22316
  0   296     -2.40007    0.21646
  0   297     -2.25173    0.14855

  1   294     -2.51265    0.23804
  1   295     -2.49729    0.23616
  1   296     -2.45072    0.22865
  1   297     -2.35262    0.20016


No gap

Forces in eV/Ang:
  0 Cu    0.00247   -0.00177    0.04009
  1 Cu    0.00449    0.00160    0.04011
  2 Cu   -0.00176   -0.00204    0.04007
  3 Cu    0.00050    0.00367    0.04337
  4 Cu    0.00603    0.00072   -0.00969
  5 Cu    0.00587   -0.00088   -0.00809
  6 Cu   -0.00147    0.00073   -0.00911
  7 Cu   -0.00116   -0.00516    0.00098
  8 Cu    0.00055    0.00037    0.00029
  9 Cu   -0.00254   -0.00106   -0.00656
 10 Cu    0.00056    0.00082    0.00142
 11 Cu    0.00388   -0.00321   -0.00835
 12 Cu   -0.00031   -0.00228    0.00444
 13 Cu   -0.00024   -0.00032    0.00630
 14 Cu    0.00737   -0.00398   -0.05183
 15 Cu    0.00040   -0.00185   -0.00290
 16 Cu    0.00040   -0.00044    0.04302
 17 Cu    0.00120    0.00229    0.03589
 18 Cu    0.00088    0.00349    0.03842
 19 Cu   -0.00033    0.00255    0.04225
 20 Cu   -0.00123   -0.01003   -0.00239
 21 Cu    0.00371    0.00161    0.01066
 22 Cu   -0.00405    0.00619    0.00041
 23 Cu   -0.00054    0.00405   -0.00750
 24 Cu   -0.00179    0.00148   -0.00036
 25 Cu    0.00013   -0.00150    0.00058
 26 Cu    0.00098   -0.00176    0.00139
 27 Cu   -0.00128   -0.00149    0.00319
 28 Cu   -0.00221    0.00305    0.00390
 29 Cu   -0.00021    0.00184   -0.00631
 30 Cu    0.00060    0.00062    0.04293
 31 Cu   -0.00362    0.00126    0.03956
 32 Cu    0.00041   -0.00184   -0.00408
 33 Cu   -0.00105    0.00176   -0.02269
 34 Cu   -0.00170    0.00004    0.00145
 35 Cu   -0.00158   -0.00042   -0.00095
 36 Cu   -0.00219    0.00020   -0.00620
 37 Cu   -0.00123    0.00202    0.00583
 38 Cu   -0.00022    0.00326    0.04333
 39 Cu    0.00019    0.00135    0.04532
 40 Cu   -0.00349   -0.00237   -0.00733
 41 Cu    0.00890   -0.00236   -0.00358
 42 Cu    0.00397    0.00082   -0.00074
 43 Cu    0.00033    0.00009   -0.00275
 44 Cu    0.00119    0.00253   -0.00021
 45 Cu   -0.00001    0.00153    0.00025
 46 Cu    0.00019   -0.00008   -0.01251
 47 Cu    0.00150    0.00102    0.00435
 48 H    -0.00268    0.00069    0.00737
 49 H     0.01888    0.00569   -0.02960
 50 H    -0.01746   -0.01423   -0.02807
 51 H    -0.11690   -0.01067   -0.04149
 52 H     0.08760   -0.07197    0.05148
 53 H     0.04988    0.04597    0.01017
 54 H    -0.01724   -0.01140    0.05565
 55 H     0.00014   -0.02540   -0.02204
 56 H    -0.02463   -0.00291    0.09904
 57 H     0.00595   -0.00313   -0.00116
 58 H     0.00499    0.00369   -0.00369
 59 H    -0.03449    0.01416    0.00005
 60 H    -0.01204   -0.01742   -0.01323
 61 H     0.00399    0.01659    0.00495
 62 H     0.00574    0.04128    0.02785
 63 H    -0.00069    0.00395   -0.02000
 64 H     0.01164    0.01218    0.01225
 65 O    -0.02506    0.02620   -0.02026
 66 O     0.19030   -0.01699    0.01129
 67 O    -0.00680    0.01819   -0.00638
 68 O     0.03908   -0.02373    0.01979
 69 O    -0.00130    0.01167    0.00099
 70 O     0.03096    0.00993   -0.01981
 71 O    -0.05108   -0.03059   -0.09102
 72 O     0.00537    0.04380   -0.00140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166394    1.480964   14.198563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449813    3.703050   14.198302    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736096    1.480540   14.201981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020775    3.703529   14.203723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306300    4.439122   16.314060    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022105    2.218719   16.320633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732986    4.443682   16.303370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452010    2.219489   16.310813    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734100    5.930708   14.202853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022254    8.155495   14.203225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305235    5.928777   14.207333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588281    8.156545   14.200755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594757    6.670150   16.306487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306174    8.900505   16.313102    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018723    6.669958   16.307801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.479267   14.201091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589888    3.704771   14.199557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165211    4.442703   16.302202    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590963    2.218071   16.306129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166136    5.930684   14.200839    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450766    8.154227   14.197972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735399    8.897304   16.299301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448668    6.670455   16.314256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165985    8.897747   16.293590    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159985    1.269461   20.052236    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087127    2.149702   18.989328    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878731    2.137679   20.666621    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826386    4.292117   19.959369    ( 0.0000,  0.0000,  0.0000)
  52 H      3.883047    4.245034   18.781981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.585606    3.590996   20.066538    ( 0.0000,  0.0000,  0.0000)
  54 H      0.989519    4.638856   18.972536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414338    1.318481   20.614093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.454292    3.005550   20.472679    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488123    5.931639   20.716447    ( 0.0000,  0.0000,  0.0000)
  58 H      6.832742    6.712421   20.960453    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803462    8.903451   20.040908    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002986    8.981556   19.003489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693750    7.981403   20.401574    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019989    8.654690   18.960569    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692323    5.772584   20.431608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629239    7.347297   20.523336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290755    2.126582   19.969633    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825162    4.249573   19.782506    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112415    8.853912   19.934748    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881738    2.191064   20.997716    ( 0.0000,  0.0000,  0.0000)
  69 O      0.128426    6.798300   21.062733    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827983    8.945133   19.986308    ( 0.0000,  0.0000,  0.0000)
  71 O      1.113688    4.445897   19.946504    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141873    6.558106   20.844301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:30  -4.51   +inf  -266.931731    3             
iter:   2  00:21:33  -4.68  -3.30  -266.928432    3             
iter:   3  00:22:36  -5.45  -3.41  -266.924692    2             
iter:   4  00:23:39  -5.05  -3.97  -266.924264    3             
iter:   5  00:24:42  -6.25  -4.18  -266.924016    2             
iter:   6  00:25:45  -6.15  -4.18  -266.923996    2             
iter:   7  00:26:48  -6.76  -4.52  -266.924027    2             
iter:   8  00:27:51  -7.44  -4.66  -266.924043    2             

Converged after 8 iterations.

Dipole moment: (21.877656, 1.424927, 0.132011) |e|*Ang

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

Kinetic:       -620.475107
Potential:     +465.062416
External:        +0.000000
XC:            -122.165052
Entropy (-ST):   -0.553973
Local:          +10.930685
--------------------------
Free energy:   -267.201030
Extrapolated:  -266.924043

Fermi level: -2.21394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45978    0.23029
  0   295     -2.42570    0.22315
  0   296     -2.40036    0.21645
  0   297     -2.25194    0.14847

  1   294     -2.51293    0.23803
  1   295     -2.49774    0.23617
  1   296     -2.45105    0.22865
  1   297     -2.35296    0.20016


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00274    0.04221
  1 Cu    0.00267    0.00298    0.04277
  2 Cu    0.00073   -0.00273    0.04313
  3 Cu    0.00118    0.00442    0.04574
  4 Cu    0.00601    0.00133   -0.00913
  5 Cu    0.00531   -0.00076   -0.00702
  6 Cu   -0.00102    0.00198   -0.00563
  7 Cu   -0.00095   -0.00513    0.00333
  8 Cu   -0.00169    0.00070    0.00127
  9 Cu   -0.00296   -0.00115   -0.00315
 10 Cu    0.00020    0.00221    0.00250
 11 Cu    0.00485   -0.00219   -0.00631
 12 Cu   -0.00068   -0.00059    0.00769
 13 Cu   -0.00106    0.00092    0.01145
 14 Cu    0.00269   -0.00067   -0.04198
 15 Cu   -0.00064    0.00157    0.00494
 16 Cu   -0.00008    0.00033    0.04622
 17 Cu    0.00239    0.00111    0.03954
 18 Cu   -0.00021    0.00381    0.04083
 19 Cu   -0.00241    0.00142    0.04559
 20 Cu   -0.00084   -0.01110    0.00158
 21 Cu    0.00465    0.00159    0.01196
 22 Cu   -0.00510    0.00571    0.00331
 23 Cu    0.00109    0.00215   -0.00462
 24 Cu    0.00180    0.00025    0.00035
 25 Cu    0.00054   -0.00123    0.00127
 26 Cu   -0.00051   -0.00134    0.00281
 27 Cu    0.00002   -0.00183    0.00826
 28 Cu   -0.00002    0.00051    0.00994
 29 Cu   -0.00216   -0.00031    0.00222
 30 Cu   -0.00059    0.00017    0.04636
 31 Cu   -0.00248    0.00326    0.04285
 32 Cu    0.00075   -0.00191    0.00085
 33 Cu   -0.00158    0.00231   -0.02025
 34 Cu    0.00083   -0.00018    0.00124
 35 Cu   -0.00183   -0.00079   -0.00094
 36 Cu    0.00240    0.00066   -0.00098
 37 Cu    0.00077    0.00233    0.01090
 38 Cu    0.00134    0.00375    0.04526
 39 Cu    0.00109    0.00029    0.04721
 40 Cu   -0.00417   -0.00241   -0.00569
 41 Cu    0.00919   -0.00303   -0.00399
 42 Cu    0.00408    0.00045   -0.00153
 43 Cu   -0.00189   -0.00015    0.00007
 44 Cu   -0.00104    0.00267    0.00116
 45 Cu   -0.00108    0.00034    0.00984
 46 Cu    0.00114   -0.00268   -0.00169
 47 Cu    0.00027   -0.00029    0.01123
 48 H    -0.01364    0.00886    0.01207
 49 H     0.01689    0.00894   -0.02719
 50 H    -0.05088   -0.01400   -0.01328
 51 H    -0.15110   -0.00332   -0.04485
 52 H     0.08629   -0.07186   -0.02446
 53 H     0.04615    0.04156    0.00915
 54 H    -0.01532   -0.00782    0.04291
 55 H     0.00705   -0.00497   -0.01362
 56 H    -0.03342    0.00905    0.08078
 57 H     0.00120    0.00797    0.00299
 58 H    -0.00400    0.00263   -0.00543
 59 H    -0.04049    0.00874    0.00223
 60 H    -0.00749   -0.01847   -0.02760
 61 H     0.00012    0.01334    0.00823
 62 H     0.00407    0.03706    0.01534
 63 H     0.00179    0.01047   -0.01885
 64 H     0.00218    0.02465    0.00536
 65 O    -0.02158    0.01065   -0.02031
 66 O     0.21386   -0.01538    0.09010
 67 O    -0.00165    0.03075   -0.00033
 68 O     0.08430   -0.07145    0.01022
 69 O     0.01917   -0.00139   -0.00260
 70 O     0.03324    0.02332   -0.00264
 71 O    -0.04801   -0.02742   -0.07281
 72 O     0.00674    0.01865    0.00532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166385    1.480991   14.198606    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449765    3.703061   14.198313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736136    1.480615   14.202065    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020821    3.703502   14.203574    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306103    4.439054   16.314445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022031    2.218768   16.321135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733321    4.443465   16.302750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452009    2.219405   16.310948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734106    5.930734   14.202877    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022264    8.155520   14.203250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305246    5.928728   14.207404    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588316    8.156503   14.200815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594577    6.670170   16.306675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306132    8.900673   16.313188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018769    6.670078   16.307783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303984    1.479272   14.201210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589775    3.704758   14.199628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165091    4.442744   16.302055    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590884    2.218049   16.306221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166111    5.930680   14.200749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450754    8.154276   14.198019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735475    8.897389   16.299311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448644    6.670484   16.314032    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165923    8.897842   16.293777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160561    1.270050   20.052004    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088356    2.149394   18.988001    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877102    2.139581   20.665394    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826397    4.289915   19.955856    ( 0.0000,  0.0000,  0.0000)
  52 H      3.887226    4.240021   18.780910    ( 0.0000,  0.0000,  0.0000)
  53 H      0.587714    3.591975   20.067456    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987948    4.638795   18.972893    ( 0.0000,  0.0000,  0.0000)
  55 H      4.413481    1.319231   20.613611    ( 0.0000,  0.0000,  0.0000)
  56 H      4.452008    3.007646   20.475352    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488206    5.931689   20.716971    ( 0.0000,  0.0000,  0.0000)
  58 H      6.832371    6.712544   20.960367    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802976    8.903889   20.040503    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002003    8.980063   19.002590    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693641    7.981480   20.401830    ( 0.0000,  0.0000,  0.0000)
  62 H      1.020008    8.656043   18.961531    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692921    5.773109   20.430728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629176    7.347798   20.523978    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290577    2.127308   19.968681    ( 0.0000,  0.0000,  0.0000)
  66 O      3.828588    4.248109   19.780772    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112082    8.854242   19.935388    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880704    2.192035   20.998330    ( 0.0000,  0.0000,  0.0000)
  69 O      0.128031    6.798443   21.062848    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828217    8.943429   19.985444    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114522    4.445642   19.944781    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142427    6.558873   20.843712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:40  -4.62   +inf  -266.928349    3             
iter:   2  00:32:43  -5.11  -3.48  -266.927735    2             
iter:   3  00:33:46  -5.82  -3.60  -266.926056    2             
iter:   4  00:34:49  -5.27  -3.98  -266.926101    3             
iter:   5  00:35:52  -6.25  -4.13  -266.925915    3             
iter:   6  00:36:55  -6.45  -4.24  -266.925825    2             
iter:   7  00:37:58  -6.17  -4.46  -266.925793    3             
iter:   8  00:39:01  -7.22  -4.61  -266.925778    2             
iter:   9  00:40:05  -6.80  -4.55  -266.925758    2             
iter:  10  00:41:08  -7.48  -4.89  -266.925755    2             

Converged after 10 iterations.

Dipole moment: (21.896976, 1.546711, 0.134654) |e|*Ang

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

Kinetic:       -620.158895
Potential:     +464.778832
External:        +0.000000
XC:            -122.191925
Entropy (-ST):   -0.554054
Local:          +10.923261
--------------------------
Free energy:   -267.202782
Extrapolated:  -266.925755

Fermi level: -2.21246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45839    0.23031
  0   295     -2.42427    0.22316
  0   296     -2.39902    0.21649
  0   297     -2.25059    0.14855

  1   294     -2.51153    0.23804
  1   295     -2.49621    0.23617
  1   296     -2.44961    0.22866
  1   297     -2.35145    0.20014


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00183    0.04070
  1 Cu    0.00310    0.00098    0.04098
  2 Cu    0.00011   -0.00187    0.04148
  3 Cu    0.00074    0.00258    0.04394
  4 Cu    0.00557   -0.00100   -0.01063
  5 Cu    0.00514   -0.00090   -0.00820
  6 Cu   -0.00076   -0.00084   -0.00792
  7 Cu   -0.00088   -0.00529    0.00186
  8 Cu   -0.00147   -0.00098    0.00062
  9 Cu   -0.00348   -0.00318   -0.00571
 10 Cu    0.00002    0.00007    0.00119
 11 Cu    0.00526   -0.00453   -0.00712
 12 Cu    0.00243   -0.00120    0.00275
 13 Cu    0.00057   -0.00113    0.00553
 14 Cu    0.00158   -0.00149   -0.04092
 15 Cu   -0.00197   -0.00029    0.00064
 16 Cu    0.00030   -0.00051    0.04400
 17 Cu    0.00233    0.00298    0.03729
 18 Cu   -0.00019    0.00313    0.03851
 19 Cu   -0.00188    0.00329    0.04316
 20 Cu   -0.00063   -0.00867   -0.00043
 21 Cu    0.00431    0.00207    0.01026
 22 Cu   -0.00458    0.00609    0.00130
 23 Cu    0.00056    0.00447   -0.00719
 24 Cu    0.00115    0.00230   -0.00047
 25 Cu    0.00077    0.00027    0.00102
 26 Cu   -0.00022    0.00057    0.00241
 27 Cu    0.00040   -0.00028    0.00257
 28 Cu    0.00064    0.00083    0.00391
 29 Cu   -0.00047    0.00202   -0.00278
 30 Cu    0.00003    0.00094    0.04474
 31 Cu   -0.00245    0.00102    0.04120
 32 Cu    0.00079   -0.00220   -0.00138
 33 Cu   -0.00148    0.00004   -0.02202
 34 Cu    0.00075   -0.00155    0.00088
 35 Cu   -0.00143   -0.00242   -0.00121
 36 Cu    0.00010   -0.00043   -0.00727
 37 Cu    0.00080    0.00124    0.00543
 38 Cu    0.00093    0.00297    0.04336
 39 Cu    0.00061    0.00218    0.04526
 40 Cu   -0.00399   -0.00017   -0.00736
 41 Cu    0.00884   -0.00077   -0.00478
 42 Cu    0.00391    0.00083   -0.00270
 43 Cu   -0.00176    0.00163   -0.00056
 44 Cu   -0.00080    0.00463   -0.00017
 45 Cu   -0.00165    0.00057    0.00318
 46 Cu   -0.00063   -0.00016   -0.00716
 47 Cu   -0.00006    0.00016    0.00495
 48 H    -0.02813    0.02195    0.01525
 49 H     0.01387    0.01253   -0.02437
 50 H    -0.05150   -0.01685   -0.00887
 51 H    -0.05684    0.00105   -0.06022
 52 H     0.08812   -0.06847   -0.04961
 53 H     0.01775   -0.00034    0.00799
 54 H    -0.02100    0.00222   -0.02109
 55 H     0.01640    0.00913   -0.00717
 56 H    -0.02646    0.00503    0.06608
 57 H    -0.00154    0.01566    0.00506
 58 H    -0.00597    0.00214   -0.00639
 59 H    -0.02012    0.00405    0.00387
 60 H    -0.00202   -0.01715   -0.03450
 61 H    -0.00123    0.01331    0.00849
 62 H     0.00159    0.02989   -0.00624
 63 H     0.00780    0.02164   -0.01378
 64 H    -0.00480    0.03438   -0.00120
 65 O    -0.00929   -0.01009   -0.01972
 66 O     0.07745    0.00184    0.14763
 67 O     0.00716    0.03791    0.02282
 68 O     0.08146   -0.09779    0.00617
 69 O     0.02840   -0.01066   -0.00617
 70 O     0.00338    0.03587    0.01220
 71 O     0.00316    0.01022   -0.00056
 72 O     0.00489   -0.00908    0.00956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166369    1.481018   14.198644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449683    3.703043   14.198293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736172    1.480695   14.202150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020910    3.703435   14.203375    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305931    4.438981   16.314873    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021952    2.218812   16.321701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733658    4.443230   16.301771    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451984    2.219324   16.311100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734118    5.930794   14.202866    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022285    8.155555   14.203256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305260    5.928681   14.207482    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588349    8.156472   14.200882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594396    6.670192   16.306863    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306096    8.900853   16.313268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018809    6.670223   16.307747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303904    1.479273   14.201324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589640    3.704726   14.199687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164971    4.442787   16.301836    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590815    2.218045   16.306328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166066    5.930692   14.200655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450734    8.154362   14.198055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735527    8.897480   16.299307    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448603    6.670509   16.313744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165860    8.897940   16.293978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160890    1.270948   20.051990    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089760    2.149196   18.986444    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874487    2.141503   20.664350    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825644    4.287610   19.951367    ( 0.0000,  0.0000,  0.0000)
  52 H      3.892162    4.234009   18.778273    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590095    3.592913   20.068515    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986167    4.638813   18.973058    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412847    1.320422   20.613234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.448984    3.010579   20.478044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488223    5.931925   20.717656    ( 0.0000,  0.0000,  0.0000)
  58 H      6.831826    6.712641   20.960203    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802208    8.904110   20.040147    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000997    8.978198   19.001246    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693421    7.981582   20.402246    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019982    8.657569   18.962403    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693683    5.773791   20.429636    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628974    7.348633   20.524613    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290468    2.127898   19.967501    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833073    4.246563   19.780538    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111826    8.854907   19.936335    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880552    2.192111   20.998663    ( 0.0000,  0.0000,  0.0000)
  69 O      0.127956    6.798399   21.062897    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828491    8.942004   19.984789    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115458    4.445524   19.943160    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143033    6.559363   20.843263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:54  -4.58   +inf  -266.928409    3             
iter:   2  00:45:57  -5.79  -3.77  -266.927963    3             
iter:   3  00:47:01  -5.79  -3.89  -266.927727    3             
iter:   4  00:48:04  -5.77  -3.87  -266.927673    3             
iter:   5  00:49:07  -6.02  -3.91  -266.927471    2             
iter:   6  00:50:10  -6.21  -4.24  -266.927428    3             
iter:   7  00:51:13  -6.55  -4.39  -266.927361    2             
iter:   8  00:52:16  -7.35  -4.43  -266.927357    2             
iter:   9  00:53:19  -6.96  -4.54  -266.927385    2             
iter:  10  00:54:23  -8.15  -4.85  -266.927380    2             

Converged after 10 iterations.

Dipole moment: (21.906901, 1.634640, 0.133329) |e|*Ang

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

Kinetic:       -620.483346
Potential:     +465.037148
External:        +0.000000
XC:            -122.122041
Entropy (-ST):   -0.554016
Local:          +10.917867
--------------------------
Free energy:   -267.204388
Extrapolated:  -266.927380

Fermi level: -2.21355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45949    0.23031
  0   295     -2.42527    0.22314
  0   296     -2.40016    0.21650
  0   297     -2.25166    0.14853

  1   294     -2.51264    0.23804
  1   295     -2.49733    0.23617
  1   296     -2.45072    0.22866
  1   297     -2.35244    0.20010


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00190    0.04082
  1 Cu    0.00318    0.00127    0.04104
  2 Cu    0.00002   -0.00193    0.04157
  3 Cu    0.00067    0.00283    0.04406
  4 Cu    0.00535   -0.00072   -0.01043
  5 Cu    0.00514   -0.00070   -0.00772
  6 Cu   -0.00058   -0.00067   -0.00804
  7 Cu   -0.00090   -0.00516    0.00219
  8 Cu   -0.00135   -0.00082    0.00140
  9 Cu   -0.00359   -0.00274   -0.00612
 10 Cu   -0.00027    0.00010    0.00165
 11 Cu    0.00525   -0.00414   -0.00636
 12 Cu    0.00418   -0.00063    0.00171
 13 Cu    0.00132   -0.00155    0.00410
 14 Cu   -0.00018   -0.00048   -0.03396
 15 Cu   -0.00270   -0.00010    0.00064
 16 Cu    0.00035   -0.00038    0.04412
 17 Cu    0.00226    0.00270    0.03731
 18 Cu   -0.00015    0.00321    0.03868
 19 Cu   -0.00175    0.00300    0.04328
 20 Cu   -0.00060   -0.00912   -0.00005
 21 Cu    0.00429    0.00220    0.01034
 22 Cu   -0.00460    0.00596    0.00156
 23 Cu    0.00037    0.00428   -0.00754
 24 Cu    0.00088    0.00183    0.00026
 25 Cu    0.00060    0.00003    0.00172
 26 Cu   -0.00026    0.00041    0.00325
 27 Cu    0.00111   -0.00024    0.00252
 28 Cu    0.00103   -0.00016    0.00455
 29 Cu   -0.00023    0.00230   -0.00267
 30 Cu    0.00010    0.00083    0.04472
 31 Cu   -0.00247    0.00133    0.04119
 32 Cu    0.00075   -0.00214   -0.00094
 33 Cu   -0.00152    0.00045   -0.02172
 34 Cu    0.00091   -0.00133    0.00152
 35 Cu   -0.00093   -0.00190   -0.00071
 36 Cu   -0.00043   -0.00044   -0.00723
 37 Cu    0.00117    0.00144    0.00527
 38 Cu    0.00084    0.00305    0.04348
 39 Cu    0.00057    0.00190    0.04539
 40 Cu   -0.00393   -0.00045   -0.00705
 41 Cu    0.00878   -0.00108   -0.00435
 42 Cu    0.00395    0.00077   -0.00247
 43 Cu   -0.00157    0.00139    0.00056
 44 Cu   -0.00072    0.00425    0.00042
 45 Cu   -0.00207   -0.00016    0.00376
 46 Cu   -0.00114    0.00042   -0.00699
 47 Cu   -0.00020   -0.00055    0.00555
 48 H    -0.03587    0.02789    0.01601
 49 H     0.01355    0.01461   -0.01917
 50 H    -0.01388   -0.02363   -0.01856
 51 H     0.07539    0.00185   -0.07146
 52 H     0.09353   -0.06804    0.03563
 53 H    -0.01041   -0.04295    0.00595
 54 H    -0.02814    0.00975   -0.07386
 55 H     0.02287    0.00533   -0.00729
 56 H    -0.00416   -0.02003    0.06625
 57 H     0.00315    0.00713    0.00034
 58 H     0.00664    0.00267   -0.00580
 59 H     0.00994    0.00053    0.00499
 60 H    -0.00104   -0.01721   -0.01647
 61 H     0.00069    0.01683    0.00686
 62 H     0.00054    0.02736   -0.00982
 63 H     0.01009    0.02367   -0.01342
 64 H     0.00149    0.02608    0.00085
 65 O     0.00077   -0.01282   -0.02263
 66 O    -0.09827    0.00717    0.07205
 67 O     0.01072    0.03216    0.02462
 68 O     0.01580   -0.06327    0.01197
 69 O     0.01101    0.00038   -0.00367
 70 O    -0.03366    0.04048   -0.00447
 71 O     0.04980    0.04174    0.05041
 72 O    -0.00394   -0.00217    0.00804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166349    1.481046   14.198689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449552    3.702994   14.198216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736199    1.480779   14.202245    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021059    3.703321   14.203112    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305825    4.438913   16.315339    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021883    2.218835   16.322323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733977    4.442983   16.300400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451913    2.219249   16.311276    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734132    5.930899   14.202793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022317    8.155594   14.203248    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305276    5.928633   14.207583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588378    8.156454   14.200969    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594227    6.670219   16.307050    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306075    8.901033   16.313347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018850    6.670410   16.307691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303819    1.479269   14.201445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589487    3.704683   14.199741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164840    4.442834   16.301528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590761    2.218068   16.306445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165999    5.930721   14.200572    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450706    8.154489   14.198083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735543    8.897563   16.299292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448532    6.670537   16.313378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165794    8.898033   16.294200    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160817    1.272323   20.052247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091371    2.149163   18.984712    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871346    2.143327   20.663386    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826229    4.285219   19.945491    ( 0.0000,  0.0000,  0.0000)
  52 H      3.898044    4.226825   18.775163    ( 0.0000,  0.0000,  0.0000)
  53 H      0.592330    3.593058   20.069704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984025    4.639061   18.972092    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412599    1.322077   20.612983    ( 0.0000,  0.0000,  0.0000)
  56 H      4.445431    3.014150   20.480690    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488240    5.932233   20.718464    ( 0.0000,  0.0000,  0.0000)
  58 H      6.831288    6.712710   20.959959    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801617    8.903982   20.039866    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999978    8.975874   18.999682    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693095    7.981767   20.402827    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019875    8.659237   18.963107    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694685    5.774695   20.428306    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628716    7.349724   20.525276    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290644    2.128280   19.966004    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835765    4.245026   19.780740    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111722    8.855858   19.937680    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880314    2.191729   20.998708    ( 0.0000,  0.0000,  0.0000)
  69 O      0.127957    6.798319   21.062913    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828173    8.940956   19.984094    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117328    4.446116   19.942549    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143553    6.559641   20.842961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:38  -4.50   +inf  -266.929731    3             
iter:   2  00:59:41  -5.45  -3.65  -266.929329    3             
iter:   3  01:00:44  -6.02  -3.75  -266.928867    3             
iter:   4  01:01:47  -5.90  -3.90  -266.928729    3             
iter:   5  01:02:50  -5.97  -4.01  -266.928812    2             
iter:   6  01:03:53  -6.45  -4.11  -266.928699    2             
iter:   7  01:04:56  -6.31  -4.42  -266.928597    2             
iter:   8  01:05:59  -7.11  -4.39  -266.928581    2             
iter:   9  01:07:02  -6.64  -4.49  -266.928646    2             
iter:  10  01:08:05  -7.52  -4.77  -266.928606    2             

Converged after 10 iterations.

Dipole moment: (21.925433, 1.690871, 0.131356) |e|*Ang

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

Kinetic:       -620.645703
Potential:     +465.142708
External:        +0.000000
XC:            -122.066454
Entropy (-ST):   -0.554028
Local:          +10.917856
--------------------------
Free energy:   -267.205621
Extrapolated:  -266.928606

Fermi level: -2.21530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46137    0.23033
  0   295     -2.42691    0.22312
  0   296     -2.40195    0.21651
  0   297     -2.25341    0.14854

  1   294     -2.51443    0.23804
  1   295     -2.49905    0.23617
  1   296     -2.45247    0.22866
  1   297     -2.35411    0.20007


No gap

Forces in eV/Ang:
  0 Cu    0.00113   -0.00189    0.04059
  1 Cu    0.00319    0.00136    0.04080
  2 Cu   -0.00002   -0.00197    0.04144
  3 Cu    0.00068    0.00288    0.04383
  4 Cu    0.00511   -0.00067   -0.01088
  5 Cu    0.00517   -0.00055   -0.00776
  6 Cu   -0.00031   -0.00083   -0.00869
  7 Cu   -0.00095   -0.00508    0.00205
  8 Cu   -0.00141   -0.00084    0.00133
  9 Cu   -0.00364   -0.00253   -0.00746
 10 Cu   -0.00040    0.00008    0.00138
 11 Cu    0.00526   -0.00389   -0.00633
 12 Cu    0.00366   -0.00062   -0.00151
 13 Cu    0.00108   -0.00142    0.00077
 14 Cu   -0.00094   -0.00002   -0.02864
 15 Cu   -0.00200    0.00015   -0.00153
 16 Cu    0.00035   -0.00035    0.04399
 17 Cu    0.00223    0.00263    0.03712
 18 Cu   -0.00012    0.00323    0.03859
 19 Cu   -0.00169    0.00289    0.04311
 20 Cu   -0.00052   -0.00930    0.00002
 21 Cu    0.00433    0.00241    0.00995
 22 Cu   -0.00463    0.00589    0.00152
 23 Cu    0.00028    0.00417   -0.00893
 24 Cu    0.00076    0.00175    0.00009
 25 Cu    0.00042   -0.00010    0.00135
 26 Cu   -0.00038    0.00042    0.00305
 27 Cu    0.00147    0.00038   -0.00025
 28 Cu    0.00075   -0.00053    0.00266
 29 Cu   -0.00091    0.00203   -0.00467
 30 Cu    0.00018    0.00079    0.04448
 31 Cu   -0.00249    0.00134    0.04087
 32 Cu    0.00071   -0.00213   -0.00082
 33 Cu   -0.00166    0.00057   -0.02199
 34 Cu    0.00112   -0.00126    0.00141
 35 Cu   -0.00052   -0.00159   -0.00129
 36 Cu    0.00026   -0.00089   -0.00768
 37 Cu    0.00113    0.00090    0.00210
 38 Cu    0.00081    0.00310    0.04334
 39 Cu    0.00054    0.00185    0.04526
 40 Cu   -0.00388   -0.00050   -0.00715
 41 Cu    0.00868   -0.00111   -0.00462
 42 Cu    0.00391    0.00078   -0.00280
 43 Cu   -0.00142    0.00124    0.00035
 44 Cu   -0.00072    0.00404   -0.00010
 45 Cu   -0.00207   -0.00029    0.00211
 46 Cu   -0.00041    0.00089   -0.00880
 47 Cu   -0.00005   -0.00072    0.00367
 48 H    -0.02865    0.01409    0.01566
 49 H     0.01445    0.01498   -0.01781
 50 H     0.03483   -0.03080   -0.03186
 51 H     0.09872    0.00730   -0.06073
 52 H     0.09337   -0.06477    0.16089
 53 H    -0.00705   -0.03332   -0.00038
 54 H    -0.02329    0.00393   -0.04360
 55 H     0.01733   -0.01735   -0.01638
 56 H     0.02196   -0.05731    0.07391
 57 H     0.01193   -0.00985   -0.00827
 58 H     0.02315    0.00328   -0.00454
 59 H     0.01780   -0.00220    0.00579
 60 H    -0.00415   -0.01726    0.01267
 61 H     0.00521    0.02318    0.00371
 62 H     0.00181    0.03001    0.01109
 63 H     0.00614    0.01690   -0.01717
 64 H     0.01524    0.00557    0.00803
 65 O    -0.00734    0.01351   -0.01851
 66 O    -0.12898    0.00471   -0.06234
 67 O     0.00742    0.01356    0.00429
 68 O    -0.05468    0.01301    0.02356
 69 O    -0.01514    0.02063    0.00221
 70 O    -0.03663    0.04165   -0.03117
 71 O     0.03236    0.02621    0.01379
 72 O    -0.01637    0.02795    0.00593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166321    1.481077   14.198738    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449355    3.702908   14.198033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736214    1.480870   14.202347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021288    3.703154   14.202758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305791    4.438850   16.315784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021823    2.218830   16.322944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734272    4.442719   16.298620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451804    2.219181   16.311435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734148    5.931058   14.202610    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022359    8.155633   14.203216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305288    5.928579   14.207701    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588401    8.156451   14.201068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594075    6.670267   16.307177    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306065    8.901207   16.313376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018881    6.670644   16.307574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303731    1.479263   14.201570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589320    3.704634   14.199778    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164712    4.442879   16.301112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590723    2.218111   16.306505    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165909    5.930766   14.200491    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450667    8.154656   14.198089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735518    8.897635   16.299224    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448442    6.670576   16.312886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165727    8.898117   16.294399    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160493    1.273962   20.052791    ( 0.0000,  0.0000,  0.0000)
  49 H      7.093232    2.149310   18.982845    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868553    2.144910   20.662306    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828693    4.282872   19.938269    ( 0.0000,  0.0000,  0.0000)
  52 H      3.904857    4.218453   18.773788    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594489    3.592500   20.070912    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981602    4.639461   18.970476    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412681    1.323822   20.612712    ( 0.0000,  0.0000,  0.0000)
  56 H      4.441742    3.017838   20.483270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488416    5.932289   20.719262    ( 0.0000,  0.0000,  0.0000)
  58 H      6.831059    6.712753   20.959654    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801366    8.903355   20.039677    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998882    8.973018   18.998440    ( 0.0000,  0.0000,  0.0000)
  61 H      0.692724    7.982137   20.403540    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019686    8.661069   18.964025    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695887    5.775709   20.426663    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628656    7.350693   20.526108    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291035    2.128940   19.964247    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835857    4.243473   19.778729    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111721    8.856734   19.939069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878618    2.192352   20.998591    ( 0.0000,  0.0000,  0.0000)
  69 O      0.127532    6.798580   21.063012    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827143    8.940278   19.982851    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119893    4.447194   19.942368    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143748    6.560251   20.842788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:52  -4.42   +inf  -266.932505    3             
iter:   2  01:12:55  -5.14  -3.51  -266.931520    2             
iter:   3  01:13:58  -5.97  -3.59  -266.930623    2             
iter:   4  01:15:01  -5.37  -3.96  -266.930349    3             
iter:   5  01:16:04  -6.53  -4.14  -266.930218    2             
iter:   6  01:17:07  -6.01  -4.23  -266.930278    2             
iter:   7  01:18:10  -6.94  -4.38  -266.930224    2             
iter:   8  01:19:13  -7.24  -4.60  -266.930222    2             
iter:   9  01:20:16  -7.58  -4.65  -266.930210    2             

Converged after 9 iterations.

Dipole moment: (21.970005, 1.747090, 0.129945) |e|*Ang

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

Kinetic:       -620.720103
Potential:     +465.208803
External:        +0.000000
XC:            -122.068496
Entropy (-ST):   -0.553962
Local:          +10.926567
--------------------------
Free energy:   -267.207191
Extrapolated:  -266.930210

Fermi level: -2.21600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46191    0.23031
  0   295     -2.42750    0.22309
  0   296     -2.40264    0.21651
  0   297     -2.25405    0.14849

  1   294     -2.51512    0.23804
  1   295     -2.49990    0.23619
  1   296     -2.45316    0.22866
  1   297     -2.35479    0.20006


No gap

Forces in eV/Ang:
  0 Cu    0.00100   -0.00187    0.04110
  1 Cu    0.00319    0.00115    0.04136
  2 Cu   -0.00004   -0.00204    0.04210
  3 Cu    0.00068    0.00264    0.04448
  4 Cu    0.00478   -0.00058   -0.01004
  5 Cu    0.00510   -0.00068   -0.00665
  6 Cu    0.00012   -0.00093   -0.00817
  7 Cu   -0.00103   -0.00522    0.00309
  8 Cu   -0.00159   -0.00125    0.00214
  9 Cu   -0.00313   -0.00208   -0.00724
 10 Cu   -0.00031   -0.00004    0.00270
 11 Cu    0.00477   -0.00328   -0.00423
 12 Cu    0.00040   -0.00095    0.00294
 13 Cu   -0.00058    0.00001    0.00413
 14 Cu   -0.00112    0.00059   -0.02065
 15 Cu    0.00057    0.00123    0.00269
 16 Cu    0.00036   -0.00031    0.04487
 17 Cu    0.00233    0.00293    0.03792
 18 Cu   -0.00015    0.00330    0.03956
 19 Cu   -0.00168    0.00310    0.04390
 20 Cu   -0.00035   -0.00965    0.00154
 21 Cu    0.00437    0.00286    0.01105
 22 Cu   -0.00452    0.00606    0.00301
 23 Cu    0.00027    0.00390   -0.00905
 24 Cu    0.00049    0.00168    0.00102
 25 Cu   -0.00001   -0.00012    0.00128
 26 Cu   -0.00051    0.00025    0.00331
 27 Cu    0.00151    0.00052    0.00455
 28 Cu   -0.00064   -0.00048    0.00725
 29 Cu   -0.00287    0.00014    0.00040
 30 Cu    0.00033    0.00076    0.04494
 31 Cu   -0.00248    0.00101    0.04135
 32 Cu    0.00076   -0.00241    0.00051
 33 Cu   -0.00186    0.00077   -0.02108
 34 Cu    0.00132   -0.00141    0.00244
 35 Cu   -0.00012   -0.00125   -0.00149
 36 Cu    0.00284   -0.00164    0.00136
 37 Cu    0.00079    0.00069    0.00708
 38 Cu    0.00083    0.00321    0.04422
 39 Cu    0.00044    0.00211    0.04609
 40 Cu   -0.00373   -0.00071   -0.00578
 41 Cu    0.00837   -0.00114   -0.00358
 42 Cu    0.00375    0.00113   -0.00181
 43 Cu   -0.00103    0.00119    0.00016
 44 Cu   -0.00060    0.00358    0.00020
 45 Cu   -0.00190    0.00027    0.00694
 46 Cu    0.00207    0.00018   -0.00301
 47 Cu    0.00107   -0.00048    0.00808
 48 H    -0.01635   -0.00597    0.01382
 49 H     0.01477    0.01486   -0.02440
 50 H     0.04639   -0.02782   -0.03340
 51 H    -0.00750    0.01835   -0.03952
 52 H     0.09091   -0.06234    0.15851
 53 H     0.02172    0.02038   -0.01078
 54 H    -0.01226   -0.00765    0.02897
 55 H    -0.00126   -0.03744   -0.02837
 56 H     0.03513   -0.08074    0.06993
 57 H     0.01156   -0.00470   -0.00845
 58 H     0.01943    0.00334   -0.00525
 59 H    -0.00221   -0.00306    0.00457
 60 H    -0.00571   -0.01638    0.01219
 61 H     0.00846    0.02864   -0.00007
 62 H     0.00209    0.03131    0.02494
 63 H     0.00436    0.01834   -0.01852
 64 H     0.01439    0.00466    0.00647
 65 O    -0.02616    0.04285   -0.00189
 66 O     0.00858   -0.00353   -0.05635
 67 O     0.00100    0.00150   -0.00740
 68 O    -0.04729    0.05530    0.03393
 69 O    -0.00556    0.01246   -0.00048
 70 O    -0.00266    0.04021   -0.02126
 71 O    -0.03678   -0.02706   -0.05915
 72 O    -0.01821    0.02228    0.00748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166277    1.481103   14.198806    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449081    3.702782   14.197692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736215    1.480965   14.202486    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021617    3.702927   14.202307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305782    4.438784   16.316303    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021743    2.218814   16.323639    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734545    4.442430   16.296447    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451705    2.219142   16.311668    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734168    5.931288   14.202261    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022406    8.155675   14.203170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305285    5.928519   14.207840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588414    8.156462   14.201182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593947    6.670350   16.307337    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306035    8.901378   16.313440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018859    6.670902   16.307492    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303646    1.479247   14.201718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589144    3.704586   14.199787    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164654    4.442905   16.300762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590698    2.218173   16.306604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165798    5.930830   14.200405    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450616    8.154866   14.198069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735446    8.897704   16.299195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448385    6.670610   16.312359    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165684    8.898196   16.294662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160230    1.275455   20.053626    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095405    2.149661   18.980707    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866464    2.146267   20.661105    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830941    4.280894   19.929892    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912608    4.208770   18.774300    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597238    3.592313   20.071895    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979120    4.639791   18.969767    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412748    1.325226   20.612148    ( 0.0000,  0.0000,  0.0000)
  56 H      4.438140    3.021239   20.485487    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488766    5.932157   20.720064    ( 0.0000,  0.0000,  0.0000)
  58 H      6.831106    6.712759   20.959269    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801056    8.902035   20.039568    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997656    8.969514   18.997583    ( 0.0000,  0.0000,  0.0000)
  61 H      0.692357    7.982826   20.404335    ( 0.0000,  0.0000,  0.0000)
  62 H      1.019382    8.663075   18.965518    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697296    5.776880   20.424643    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628821    7.351492   20.527105    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291327    2.130610   19.962581    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835929    4.241741   19.774040    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111697    8.857200   19.940239    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875328    2.195209   20.998460    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126808    6.799060   21.063158    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826035    8.939933   19.981185    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121701    4.447639   19.941049    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143523    6.561128   20.842818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:09  -4.33   +inf  -266.933541    3             
iter:   2  01:27:12  -5.35  -3.62  -266.932754    3             
iter:   3  01:28:15  -5.96  -3.67  -266.932465    2             
iter:   4  01:29:18  -5.50  -3.86  -266.931822    3             
iter:   5  01:30:21  -6.03  -3.91  -266.931582    3             
iter:   6  01:31:24  -6.12  -4.10  -266.931573    2             
iter:   7  01:32:27  -6.31  -4.33  -266.931690    2             
iter:   8  01:33:30  -6.82  -4.28  -266.931618    2             
iter:   9  01:34:33  -6.81  -4.45  -266.931544    2             
iter:  10  01:35:36  -8.13  -4.77  -266.931548    2             

Converged after 10 iterations.

Dipole moment: (22.024430, 1.840957, 0.133115) |e|*Ang

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

Kinetic:       -620.316607
Potential:     +464.893052
External:        +0.000000
XC:            -122.166306
Entropy (-ST):   -0.553939
Local:          +10.935282
--------------------------
Free energy:   -267.208518
Extrapolated:  -266.931548

Fermi level: -2.21329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45912    0.23029
  0   295     -2.42484    0.22310
  0   296     -2.40004    0.21654
  0   297     -2.25135    0.14850

  1   294     -2.51241    0.23804
  1   295     -2.49715    0.23618
  1   296     -2.45045    0.22866
  1   297     -2.35218    0.20011


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00172    0.04144
  1 Cu    0.00318    0.00108    0.04164
  2 Cu   -0.00002   -0.00190    0.04248
  3 Cu    0.00069    0.00256    0.04470
  4 Cu    0.00473   -0.00120   -0.01050
  5 Cu    0.00500   -0.00046   -0.00610
  6 Cu    0.00064   -0.00167   -0.00864
  7 Cu   -0.00090   -0.00512    0.00374
  8 Cu   -0.00229   -0.00176    0.00079
  9 Cu   -0.00297   -0.00162   -0.00791
 10 Cu   -0.00023   -0.00050    0.00092
 11 Cu    0.00439   -0.00262   -0.00416
 12 Cu    0.00077    0.00039    0.00004
 13 Cu   -0.00040    0.00204    0.00098
 14 Cu   -0.00284    0.00274   -0.02031
 15 Cu    0.00031    0.00308    0.00051
 16 Cu    0.00043   -0.00037    0.04501
 17 Cu    0.00230    0.00294    0.03831
 18 Cu   -0.00016    0.00320    0.03957
 19 Cu   -0.00163    0.00312    0.04410
 20 Cu   -0.00008   -0.00948    0.00245
 21 Cu    0.00486    0.00312    0.01072
 22 Cu   -0.00470    0.00612    0.00359
 23 Cu    0.00008    0.00371   -0.00960
 24 Cu    0.00079    0.00208   -0.00015
 25 Cu    0.00044    0.00032    0.00058
 26 Cu   -0.00062    0.00020    0.00219
 27 Cu    0.00255   -0.00130    0.00261
 28 Cu   -0.00006   -0.00199    0.00534
 29 Cu   -0.00294   -0.00205   -0.00117
 30 Cu    0.00035    0.00089    0.04535
 31 Cu   -0.00246    0.00096    0.04171
 32 Cu    0.00064   -0.00251    0.00147
 33 Cu   -0.00243    0.00028   -0.02127
 34 Cu    0.00210   -0.00209    0.00037
 35 Cu    0.00047   -0.00106   -0.00268
 36 Cu    0.00315   -0.00046   -0.00156
 37 Cu    0.00131    0.00183    0.00634
 38 Cu    0.00077    0.00312    0.04423
 39 Cu    0.00041    0.00217    0.04624
 40 Cu   -0.00402   -0.00030   -0.00517
 41 Cu    0.00840   -0.00047   -0.00362
 42 Cu    0.00336    0.00127   -0.00225
 43 Cu   -0.00129    0.00148    0.00002
 44 Cu   -0.00110    0.00330   -0.00114
 45 Cu   -0.00243   -0.00102    0.00443
 46 Cu    0.00153   -0.00120   -0.00363
 47 Cu    0.00102   -0.00157    0.00481
 48 H    -0.01967   -0.00372    0.00995
 49 H     0.01281    0.01468   -0.02376
 50 H     0.00843   -0.00865   -0.01871
 51 H    -0.09879    0.02926   -0.02788
 52 H     0.08939   -0.05799   -0.00086
 53 H     0.02452    0.03534   -0.01756
 54 H    -0.01054   -0.00736    0.02877
 55 H    -0.01967   -0.02310   -0.02861
 56 H     0.03218   -0.07566    0.04242
 57 H     0.00336    0.01872   -0.00120
 58 H    -0.00176    0.00303   -0.00645
 59 H    -0.02015    0.00041    0.00234
 60 H    -0.00166   -0.01105   -0.02126
 61 H     0.00796    0.02703   -0.00246
 62 H    -0.00101    0.02396    0.00302
 63 H     0.00206    0.02385   -0.01816
 64 H    -0.00059    0.02249   -0.00420
 65 O    -0.03520    0.02492    0.01391
 66 O     0.09618    0.00274    0.12548
 67 O     0.00057    0.01393    0.01922
 68 O     0.03179   -0.00108    0.03708
 69 O     0.03009   -0.01792   -0.00744
 70 O     0.02497    0.03778    0.03044
 71 O    -0.04630   -0.03427   -0.04215
 72 O    -0.00539   -0.00887    0.01530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166190    1.481104   14.198861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448711    3.702613   14.197108    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736204    1.481055   14.202627    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022071    3.702634   14.201704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305828    4.438749   16.316817    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021658    2.218829   16.324328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734758    4.442155   16.293777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451608    2.219185   16.311920    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734191    5.931607   14.201660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022470    8.155736   14.203071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305277    5.928464   14.207986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588411    8.156490   14.201284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593877    6.670429   16.307488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306003    8.901508   16.313498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018776    6.671131   16.307392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303590    1.479195   14.201838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588976    3.704541   14.199728    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164697    4.442940   16.300393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590704    2.218288   16.306736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165656    5.930925   14.200305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450536    8.155125   14.197981    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735304    8.897731   16.299149    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448361    6.670597   16.311751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165667    8.898238   16.294914    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160007    1.276825   20.054682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097890    2.150246   18.978299    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864231    2.147830   20.660137    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830515    4.279714   19.920497    ( 0.0000,  0.0000,  0.0000)
  52 H      3.921365    4.197771   18.772792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600752    3.592936   20.072430    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976618    4.640055   18.970087    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412332    1.326595   20.611210    ( 0.0000,  0.0000,  0.0000)
  56 H      4.434588    3.024359   20.486538    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489099    5.932429   20.721067    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830916    6.712719   20.958764    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800201    8.899981   20.039492    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996386    8.965399   18.996290    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691981    7.983835   20.405167    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018854    8.665080   18.967086    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698875    5.778396   20.422231    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628876    7.352589   20.528008    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291309    2.132953   19.961461    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838273    4.239996   19.771065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111643    8.857513   19.941856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872335    2.199114   20.998418    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126689    6.798995   21.063184    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825568    8.939884   19.980404    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122369    4.447182   19.938874    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143169    6.561511   20.843302    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:53  -4.30   +inf  -266.933587    2             
iter:   2  01:40:56  -5.46  -3.67  -266.933509    2             
iter:   3  01:41:59  -6.22  -3.72  -266.933083    2             
iter:   4  01:43:02  -5.31  -3.88  -266.932939    2             
iter:   5  01:44:05  -6.06  -3.99  -266.932679    2             
iter:   6  01:45:08  -6.22  -4.26  -266.932683    2             
iter:   7  01:46:11  -6.69  -4.36  -266.932669    2             
iter:   8  01:47:14  -7.44  -4.55  -266.932658    2             

Converged after 8 iterations.

Dipole moment: (22.044131, 1.964120, 0.130976) |e|*Ang

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

Kinetic:       -620.446666
Potential:     +465.017985
External:        +0.000000
XC:            -122.156924
Entropy (-ST):   -0.553895
Local:          +10.929895
--------------------------
Free energy:   -267.209606
Extrapolated:  -266.932658

Fermi level: -2.21475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46041    0.23026
  0   295     -2.42630    0.22310
  0   296     -2.40160    0.21657
  0   297     -2.25280    0.14849

  1   294     -2.51390    0.23805
  1   295     -2.49875    0.23620
  1   296     -2.45196    0.22867
  1   297     -2.35343    0.20002


No gap

Forces in eV/Ang:
  0 Cu    0.00101   -0.00290    0.04344
  1 Cu    0.00320    0.00061    0.04346
  2 Cu    0.00018   -0.00291    0.04432
  3 Cu    0.00076    0.00201    0.04635
  4 Cu    0.00498   -0.00180   -0.01256
  5 Cu    0.00529   -0.00142   -0.00686
  6 Cu    0.00079   -0.00273   -0.01111
  7 Cu   -0.00090   -0.00621    0.00315
  8 Cu   -0.00200   -0.00264    0.00126
  9 Cu   -0.00114   -0.00143   -0.00575
 10 Cu   -0.00006   -0.00143    0.00084
 11 Cu    0.00217   -0.00202   -0.00189
 12 Cu    0.00254    0.00052   -0.00137
 13 Cu    0.00052    0.00267   -0.00067
 14 Cu   -0.00482    0.00429   -0.00744
 15 Cu   -0.00110    0.00367    0.00020
 16 Cu    0.00028    0.00065    0.04680
 17 Cu    0.00216    0.00331    0.04014
 18 Cu   -0.00003    0.00440    0.04123
 19 Cu   -0.00186    0.00361    0.04600
 20 Cu   -0.00043   -0.00920    0.00141
 21 Cu    0.00500    0.00470    0.00789
 22 Cu   -0.00514    0.00741    0.00172
 23 Cu    0.00004    0.00315   -0.00904
 24 Cu    0.00023    0.00288   -0.00098
 25 Cu   -0.00003    0.00129   -0.00002
 26 Cu   -0.00081    0.00051    0.00089
 27 Cu    0.00362   -0.00303    0.00359
 28 Cu    0.00090   -0.00222    0.00696
 29 Cu   -0.00223   -0.00354    0.00006
 30 Cu    0.00010   -0.00011    0.04735
 31 Cu   -0.00256    0.00056    0.04352
 32 Cu    0.00023   -0.00391    0.00073
 33 Cu   -0.00288   -0.00050   -0.02355
 34 Cu    0.00196   -0.00309    0.00001
 35 Cu    0.00113   -0.00147   -0.00145
 36 Cu    0.00216   -0.00074   -0.00362
 37 Cu    0.00225    0.00254    0.00861
 38 Cu    0.00079    0.00409    0.04572
 39 Cu    0.00078    0.00267    0.04785
 40 Cu   -0.00399    0.00026   -0.00662
 41 Cu    0.00871    0.00034   -0.00584
 42 Cu    0.00358    0.00278   -0.00545
 43 Cu   -0.00061    0.00205    0.00028
 44 Cu   -0.00065    0.00340   -0.00191
 45 Cu   -0.00290   -0.00085    0.00608
 46 Cu    0.00015   -0.00165   -0.00053
 47 Cu    0.00080   -0.00123    0.00657
 48 H    -0.03865    0.02196    0.00736
 49 H     0.01397    0.01562    0.00436
 50 H    -0.02373    0.01417   -0.00746
 51 H    -0.04474    0.03132   -0.03167
 52 H     0.08738   -0.05396   -0.02367
 53 H    -0.01478   -0.02335   -0.01426
 54 H    -0.02202    0.00415   -0.03886
 55 H    -0.02248    0.01701   -0.01445
 56 H     0.02542   -0.05404    0.01669
 57 H     0.00904    0.00785   -0.00583
 58 H     0.00143    0.00279   -0.00417
 59 H    -0.00481    0.00776    0.00414
 60 H    -0.00151   -0.00680   -0.00984
 61 H     0.00513    0.01536    0.00154
 62 H    -0.00284    0.02040   -0.00463
 63 H    -0.00877    0.01025   -0.02709
 64 H     0.00211    0.01626   -0.00181
 65 O    -0.03093   -0.02795   -0.00600
 66 O    -0.00174    0.02611    0.14468
 67 O     0.00494    0.03435    0.01842
 68 O     0.07981   -0.10754    0.03376
 69 O     0.01589   -0.00636   -0.00178
 70 O     0.01548    0.03641    0.02266
 71 O     0.02651    0.03344    0.03013
 72 O     0.00087    0.01410    0.01912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166054    1.481040   14.198915    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448282    3.702392   14.196262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736184    1.481111   14.202772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022618    3.702270   14.200958    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306005    4.438748   16.317260    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021606    2.218895   16.324943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734836    4.441938   16.290935    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451470    2.219342   16.312167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734220    5.932021   14.200732    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022539    8.155861   14.202882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305249    5.928445   14.208125    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588383    8.156544   14.201333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593922    6.670449   16.307667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306005    8.901576   16.313618    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018638    6.671272   16.307284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303576    1.479055   14.201910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588844    3.704480   14.199619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164848    4.442971   16.299912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590784    2.218487   16.307000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165498    5.931079   14.200191    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450433    8.155461   14.197786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735060    8.897711   16.299151    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448343    6.670508   16.311109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165677    8.898244   16.295224    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159261    1.278844   20.055911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100802    2.151150   18.976476    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860846    2.150324   20.659736    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828619    4.279644   19.909759    ( 0.0000,  0.0000,  0.0000)
  52 H      3.931313    4.185382   18.768282    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603944    3.592667   20.072519    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973703    4.640608   18.969474    ( 0.0000,  0.0000,  0.0000)
  55 H      4.411266    1.329188   20.610218    ( 0.0000,  0.0000,  0.0000)
  56 H      4.430977    3.027571   20.485495    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489594    5.932848   20.722154    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830560    6.712632   20.958193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799180    8.897289   20.039520    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995072    8.960688   18.994836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691518    7.984872   20.406171    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018003    8.666995   18.968496    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700302    5.779935   20.419086    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628923    7.353891   20.528869    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291067    2.134402   19.960384    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840280    4.238975   19.770890    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111709    8.858306   19.943979    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871297    2.200811   20.998431    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126865    6.798654   21.063254    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825571    8.940190   19.980443    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123960    4.447808   19.937948    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142863    6.562063   20.844465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:09  -4.04   +inf  -266.944054    3             
iter:   2  01:54:11  -4.44  -3.17  -266.940768    3             
iter:   3  01:55:14  -5.17  -3.28  -266.934373    3             
iter:   4  01:56:17  -5.38  -3.69  -266.933758    3             
iter:   5  01:57:20  -5.54  -3.87  -266.934033    3             
iter:   6  01:58:23  -5.97  -3.82  -266.933686    2             
iter:   7  01:59:26  -5.74  -4.20  -266.933554    3             
iter:   8  02:00:29  -6.71  -4.14  -266.933480    2             
iter:   9  02:01:32  -6.18  -4.18  -266.933497    2             
iter:  10  02:02:35  -7.61  -4.58  -266.933479    2             

Converged after 10 iterations.

Dipole moment: (22.044091, 2.062996, 0.125733) |e|*Ang

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

Kinetic:       -620.577348
Potential:     +465.072285
External:        +0.000000
XC:            -122.072362
Entropy (-ST):   -0.553932
Local:          +10.920912
--------------------------
Free energy:   -267.210445
Extrapolated:  -266.933479

Fermi level: -2.21960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46545    0.23029
  0   295     -2.43111    0.22309
  0   296     -2.40656    0.21660
  0   297     -2.25775    0.14856

  1   294     -2.51885    0.23806
  1   295     -2.50361    0.23620
  1   296     -2.45686    0.22868
  1   297     -2.35801    0.19991


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00203    0.04093
  1 Cu    0.00319    0.00139    0.04093
  2 Cu    0.00015   -0.00211    0.04196
  3 Cu    0.00076    0.00276    0.04383
  4 Cu    0.00492   -0.00202   -0.01458
  5 Cu    0.00537    0.00055   -0.00814
  6 Cu    0.00135   -0.00286   -0.01338
  7 Cu   -0.00119   -0.00443    0.00186
  8 Cu   -0.00168   -0.00132    0.00196
  9 Cu    0.00067   -0.00047   -0.00546
 10 Cu    0.00017   -0.00001    0.00100
 11 Cu    0.00028   -0.00061   -0.00081
 12 Cu    0.00244   -0.00025   -0.01116
 13 Cu    0.00261    0.00082   -0.01068
 14 Cu   -0.00154    0.00317   -0.00239
 15 Cu   -0.00141    0.00010   -0.00906
 16 Cu    0.00037   -0.00006    0.04423
 17 Cu    0.00216    0.00237    0.03745
 18 Cu   -0.00001    0.00362    0.03859
 19 Cu   -0.00175    0.00266    0.04321
 20 Cu   -0.00009   -0.00995    0.00043
 21 Cu    0.00569    0.00349    0.00577
 22 Cu   -0.00522    0.00625    0.00099
 23 Cu   -0.00009    0.00033   -0.00694
 24 Cu   -0.00028    0.00309    0.00156
 25 Cu   -0.00012    0.00003    0.00028
 26 Cu   -0.00076    0.00021    0.00238
 27 Cu    0.00202   -0.00071   -0.00482
 28 Cu    0.00091   -0.00178   -0.00049
 29 Cu   -0.00001   -0.00051   -0.00944
 30 Cu    0.00019    0.00066    0.04473
 31 Cu   -0.00254    0.00132    0.04099
 32 Cu    0.00030   -0.00264   -0.00049
 33 Cu   -0.00338   -0.00050   -0.02572
 34 Cu    0.00178   -0.00142    0.00176
 35 Cu    0.00125   -0.00135   -0.00151
 36 Cu   -0.00204   -0.00135   -0.01117
 37 Cu    0.00060   -0.00081   -0.00200
 38 Cu    0.00069    0.00341    0.04317
 39 Cu    0.00067    0.00178    0.04523
 40 Cu   -0.00418   -0.00022   -0.00782
 41 Cu    0.00854    0.00079   -0.00816
 42 Cu    0.00284    0.00167   -0.00795
 43 Cu   -0.00011    0.00043   -0.00015
 44 Cu   -0.00045    0.00278   -0.00069
 45 Cu   -0.00063   -0.00059   -0.00134
 46 Cu   -0.00027    0.00274   -0.01030
 47 Cu   -0.00119   -0.00042   -0.00077
 48 H    -0.03548    0.01950    0.00758
 49 H     0.01179    0.01665    0.01331
 50 H     0.01207    0.01462   -0.01609
 51 H     0.01949    0.02682   -0.01854
 52 H     0.06449   -0.03043    0.17502
 53 H    -0.01930   -0.02521   -0.01355
 54 H    -0.01904    0.00337   -0.02565
 55 H    -0.02007    0.01435   -0.00901
 56 H     0.04068   -0.06976    0.03533
 57 H     0.01870   -0.01700   -0.01639
 58 H     0.01916    0.00124   -0.00018
 59 H     0.02839    0.01683    0.00863
 60 H    -0.00386   -0.00067    0.03755
 61 H     0.00692    0.00694    0.00448
 62 H    -0.00010    0.02246    0.01922
 63 H    -0.00391    0.01829   -0.01782
 64 H     0.01197    0.00430    0.00480
 65 O    -0.02166   -0.01629   -0.00831
 66 O    -0.05573   -0.00040   -0.09134
 67 O     0.00682    0.03075   -0.01714
 68 O     0.00269   -0.06657    0.02764
 69 O    -0.01909    0.02447    0.00637
 70 O    -0.02035    0.02118   -0.03102
 71 O     0.01930    0.01987   -0.00207
 72 O    -0.01382    0.01379   -0.00394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165862    1.480939   14.198994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447867    3.702148   14.195096    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736163    1.481184   14.202932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023201    3.701876   14.200078    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306333    4.438752   16.317218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021681    2.218957   16.325071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734873    4.441748   16.288187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451280    2.219504   16.312038    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734255    5.932433   14.199470    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022595    8.156083   14.202682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305193    5.928423   14.208264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588325    8.156611   14.201382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594055    6.670484   16.307570    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306054    8.901581   16.313553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018513    6.671406   16.306779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303618    1.478863   14.201988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588770    3.704395   14.199442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164997    4.442965   16.298991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590899    2.218657   16.307046    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165341    5.931242   14.200042    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450309    8.155877   14.197512    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734778    8.897643   16.298950    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448340    6.670482   16.310024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165644    8.898228   16.295342    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158064    1.281499   20.057349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104158    2.152472   18.975715    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857452    2.153938   20.659606    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827462    4.280779   19.897920    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941842    4.172294   18.767788    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606601    3.591286   20.072103    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970373    4.641480   18.968231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.409530    1.333155   20.609326    ( 0.0000,  0.0000,  0.0000)
  56 H      4.427968    3.030027   20.482784    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490641    5.932520   20.722939    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830684    6.712449   20.957704    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799221    8.894178   20.039852    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993628    8.955489   18.994975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691031    7.985621   20.407492    ( 0.0000,  0.0000,  0.0000)
  62 H      1.016874    8.668887   18.970599    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701723    5.781825   20.415433    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629376    7.355025   20.529923    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290930    2.135194   19.959292    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839951    4.237779   19.765311    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112003    8.859520   19.945359    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869723    2.201391   20.998311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126087    6.799145   21.063686    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824797    8.940408   19.979454    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126363    4.449213   19.937263    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142068    6.562822   20.845577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:53  -4.06   +inf  -266.939708    2             
iter:   2  02:07:56  -4.73  -3.30  -266.937541    2             
iter:   3  02:08:59  -5.57  -3.39  -266.934965    2             
iter:   4  02:10:01  -5.05  -3.76  -266.934398    2             
iter:   5  02:11:04  -6.18  -3.89  -266.934130    3             
iter:   6  02:12:07  -5.98  -3.97  -266.934131    2             
iter:   7  02:13:10  -6.19  -4.26  -266.934223    3             
iter:   8  02:14:13  -7.11  -4.32  -266.934205    2             
iter:   9  02:15:16  -7.04  -4.33  -266.934127    2             
iter:  10  02:16:20  -7.46  -4.60  -266.934123    2             

Converged after 10 iterations.

Dipole moment: (22.084162, 2.165389, 0.124353) |e|*Ang

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

Kinetic:       -620.620525
Potential:     +465.132715
External:        +0.000000
XC:            -122.108247
Entropy (-ST):   -0.553765
Local:          +10.938816
--------------------------
Free energy:   -267.211005
Extrapolated:  -266.934123

Fermi level: -2.21909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46453    0.23022
  0   295     -2.43047    0.22306
  0   296     -2.40603    0.21660
  0   297     -2.25707    0.14846

  1   294     -2.51825    0.23805
  1   295     -2.50337    0.23624
  1   296     -2.45627    0.22866
  1   297     -2.35767    0.19998


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00160    0.04366
  1 Cu    0.00293    0.00197    0.04391
  2 Cu    0.00041   -0.00170    0.04489
  3 Cu    0.00093    0.00332    0.04693
  4 Cu    0.00480   -0.00220   -0.01306
  5 Cu    0.00525    0.00184   -0.00508
  6 Cu    0.00224   -0.00313   -0.01145
  7 Cu   -0.00147   -0.00332    0.00483
  8 Cu   -0.00115   -0.00028    0.00253
  9 Cu    0.00270    0.00075   -0.00085
 10 Cu   -0.00003    0.00103    0.00174
 11 Cu   -0.00252    0.00113    0.00331
 12 Cu   -0.00328   -0.00231   -0.00169
 13 Cu    0.00020    0.00290   -0.00232
 14 Cu    0.00061    0.00230    0.00358
 15 Cu    0.00249    0.00072   -0.00074
 16 Cu    0.00017   -0.00043    0.04743
 17 Cu    0.00235    0.00188    0.04053
 18 Cu   -0.00013    0.00335    0.04178
 19 Cu   -0.00209    0.00203    0.04610
 20 Cu    0.00012   -0.01071    0.00397
 21 Cu    0.00627    0.00274    0.00723
 22 Cu   -0.00505    0.00548    0.00447
 23 Cu   -0.00072   -0.00247   -0.00183
 24 Cu   -0.00100    0.00280    0.00330
 25 Cu    0.00005   -0.00069   -0.00080
 26 Cu   -0.00011   -0.00031    0.00282
 27 Cu    0.00065   -0.00104    0.00442
 28 Cu   -0.00138    0.00009    0.00807
 29 Cu   -0.00170   -0.00258   -0.00111
 30 Cu    0.00012    0.00108    0.04740
 31 Cu   -0.00244    0.00179    0.04409
 32 Cu    0.00057   -0.00193    0.00292
 33 Cu   -0.00407   -0.00068   -0.02384
 34 Cu    0.00203    0.00006    0.00274
 35 Cu    0.00179   -0.00164   -0.00200
 36 Cu    0.00004   -0.00292    0.00203
 37 Cu   -0.00069   -0.00133    0.00723
 38 Cu    0.00101    0.00316    0.04633
 39 Cu    0.00082    0.00120    0.04821
 40 Cu   -0.00405   -0.00075   -0.00449
 41 Cu    0.00810    0.00126   -0.00667
 42 Cu    0.00192    0.00128   -0.00693
 43 Cu    0.00084   -0.00092   -0.00104
 44 Cu   -0.00047    0.00167    0.00081
 45 Cu    0.00109    0.00201    0.00660
 46 Cu    0.00285    0.00196   -0.00137
 47 Cu    0.00002    0.00171    0.00635
 48 H    -0.01017   -0.01828    0.00880
 49 H     0.00372    0.01574   -0.02358
 50 H     0.04580   -0.00442   -0.02423
 51 H     0.01376    0.02228   -0.01621
 52 H     0.05824   -0.02578    0.05401
 53 H     0.01686    0.03834   -0.01790
 54 H    -0.01080    0.00196    0.01750
 55 H    -0.02560   -0.03617   -0.02251
 56 H     0.05251   -0.09346    0.06901
 57 H    -0.00058    0.02641   -0.00104
 58 H    -0.00498   -0.00075   -0.00183
 59 H     0.01243    0.02298    0.00786
 60 H     0.00529    0.00434   -0.01008
 61 H     0.01462    0.02122   -0.00386
 62 H    -0.00203    0.01739   -0.00643
 63 H     0.00137    0.02823   -0.01142
 64 H     0.00325    0.01984    0.00024
 65 O    -0.03092    0.04045    0.03295
 66 O    -0.00990   -0.01816    0.08224
 67 O    -0.00357    0.00908    0.01998
 68 O    -0.04423    0.04774    0.02160
 69 O     0.03277   -0.02480   -0.01348
 70 O    -0.00559    0.00478    0.02700
 71 O    -0.04989   -0.05631   -0.05079
 72 O    -0.01055   -0.02057   -0.01351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165625    1.480834   14.199129    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447607    3.701949   14.193754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736132    1.481334   14.203145    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023670    3.701537   14.199253    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306584    4.438660   16.316956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021814    2.219120   16.324930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734947    4.441556   16.286104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451224    2.219712   16.311787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734276    5.932670   14.198034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022600    8.156421   14.202547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305113    5.928361   14.208346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588260    8.156661   14.201448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594256    6.670516   16.307555    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306065    8.901581   16.313664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018315    6.671397   16.306120    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303757    1.478665   14.202108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588814    3.704260   14.199148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165283    4.442831   16.298105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591016    2.218765   16.307253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165238    5.931355   14.199803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450162    8.156345   14.197204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734533    8.897627   16.298863    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448534    6.670475   16.308758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165624    8.898272   16.295550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157642    1.283114   20.059098    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107722    2.154227   18.974677    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855581    2.158195   20.659460    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827098    4.283247   19.884777    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952633    4.158652   18.766486    ( 0.0000,  0.0000,  0.0000)
  53 H      0.610326    3.591483   20.070868    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966873    4.642727   18.968231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406679    1.336600   20.607957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.426243    3.030383   20.479307    ( 0.0000,  0.0000,  0.0000)
  57 H      0.491453    5.933266   20.724099    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830245    6.712048   20.957274    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799867    8.890683   20.040550    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992473    8.949825   18.994919    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690842    7.986581   20.408839    ( 0.0000,  0.0000,  0.0000)
  62 H      1.015282    8.670378   18.972350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703392    5.784579   20.411438    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629974    7.356659   20.531005    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290649    2.137751   19.960186    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838934    4.235481   19.760901    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112120    8.860112   19.947510    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865255    2.206043   20.997658    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126503    6.798376   21.063675    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823764    8.939745   19.979927    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126592    4.448066   19.934615    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140822    6.562214   20.846208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:14  -4.07   +inf  -266.936738    3             
iter:   2  02:23:16  -4.97  -3.40  -266.936434    3             
iter:   3  02:24:19  -5.76  -3.50  -266.934806    2             
iter:   4  02:25:22  -5.37  -3.71  -266.934341    3             
iter:   5  02:26:25  -6.03  -3.90  -266.934046    3             
iter:   6  02:27:28  -6.12  -4.08  -266.933989    2             
iter:   7  02:28:31  -6.35  -4.17  -266.934038    2             
iter:   8  02:29:34  -7.27  -4.38  -266.934008    2             
iter:   9  02:30:37  -6.95  -4.48  -266.933991    2             
iter:  10  02:31:40  -7.02  -4.62  -266.933972    2             
iter:  11  02:32:43  -7.99  -4.70  -266.933977    2             

Converged after 11 iterations.

Dipole moment: (22.070307, 2.409137, 0.124864) |e|*Ang

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

Kinetic:       -620.058563
Potential:     +464.679779
External:        +0.000000
XC:            -122.215724
Entropy (-ST):   -0.553800
Local:          +10.937431
--------------------------
Free energy:   -267.210877
Extrapolated:  -266.933977

Fermi level: -2.21948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46465    0.23017
  0   295     -2.43097    0.22309
  0   296     -2.40652    0.21663
  0   297     -2.25747    0.14846

  1   294     -2.51870    0.23806
  1   295     -2.50401    0.23627
  1   296     -2.45667    0.22867
  1   297     -2.35775    0.19986


No gap

Forces in eV/Ang:
  0 Cu    0.00079   -0.00176    0.03989
  1 Cu    0.00299    0.00149    0.04007
  2 Cu    0.00038   -0.00193    0.04111
  3 Cu    0.00093    0.00279    0.04295
  4 Cu    0.00551   -0.00334   -0.01694
  5 Cu    0.00534    0.00212   -0.00716
  6 Cu    0.00267   -0.00406   -0.01461
  7 Cu   -0.00142   -0.00324    0.00320
  8 Cu   -0.00074   -0.00076    0.00164
  9 Cu    0.00405    0.00194    0.00275
 10 Cu    0.00068   -0.00039   -0.00016
 11 Cu   -0.00341    0.00280    0.00405
 12 Cu   -0.00187    0.00049   -0.00326
 13 Cu   -0.00002    0.00294   -0.00401
 14 Cu    0.00132    0.00381    0.00514
 15 Cu    0.00188    0.00012   -0.00308
 16 Cu    0.00036   -0.00011    0.04354
 17 Cu    0.00223    0.00212    0.03667
 18 Cu   -0.00002    0.00349    0.03774
 19 Cu   -0.00182    0.00244    0.04217
 20 Cu    0.00015   -0.01057    0.00263
 21 Cu    0.00755    0.00315    0.00342
 22 Cu   -0.00563    0.00601    0.00242
 23 Cu   -0.00029   -0.00228    0.00277
 24 Cu   -0.00084    0.00157    0.00409
 25 Cu    0.00068    0.00067   -0.00113
 26 Cu   -0.00052   -0.00135    0.00360
 27 Cu    0.00031   -0.00232    0.00119
 28 Cu   -0.00132   -0.00301    0.00338
 29 Cu    0.00057   -0.00110   -0.00403
 30 Cu    0.00013    0.00082    0.04365
 31 Cu   -0.00250    0.00143    0.04024
 32 Cu    0.00032   -0.00256    0.00106
 33 Cu   -0.00500   -0.00177   -0.02778
 34 Cu    0.00144   -0.00016    0.00204
 35 Cu    0.00084   -0.00122   -0.00196
 36 Cu   -0.00266    0.00021   -0.00274
 37 Cu   -0.00026   -0.00104    0.00503
 38 Cu    0.00072    0.00344    0.04220
 39 Cu    0.00066    0.00166    0.04416
 40 Cu   -0.00455   -0.00025   -0.00675
 41 Cu    0.00842    0.00278   -0.01002
 42 Cu    0.00108    0.00208   -0.01187
 43 Cu    0.00034   -0.00003   -0.00083
 44 Cu   -0.00011    0.00032    0.00154
 45 Cu    0.00200   -0.00025    0.00400
 46 Cu    0.00064    0.00283   -0.00251
 47 Cu   -0.00027   -0.00069    0.00280
 48 H    -0.02469   -0.00145    0.01200
 49 H    -0.00022    0.01529    0.02016
 50 H    -0.00728   -0.01282   -0.00496
 51 H    -0.03139    0.00831    0.00243
 52 H     0.03287    0.00104    0.01908
 53 H    -0.03583   -0.03791   -0.00542
 54 H    -0.01964    0.00863   -0.03601
 55 H    -0.01011   -0.02431   -0.00878
 56 H     0.00717   -0.02699    0.05626
 57 H     0.01588   -0.02366   -0.02103
 58 H     0.02515   -0.00315    0.00267
 59 H    -0.03315    0.03192    0.01247
 60 H     0.00542    0.01471    0.00743
 61 H     0.01462    0.01659   -0.00268
 62 H     0.00224    0.01945    0.00724
 63 H    -0.03460   -0.03223   -0.03953
 64 H     0.01432   -0.00274    0.00781
 65 O    -0.02838   -0.00849   -0.01547
 66 O     0.06355   -0.00357    0.09253
 67 O    -0.01002    0.01530   -0.00468
 68 O     0.06169   -0.06188    0.02006
 69 O    -0.02928    0.03247    0.00828
 70 O     0.05614    0.00594    0.00208
 71 O     0.02641    0.04670   -0.00060
 72 O     0.02061    0.06697    0.01144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165364    1.480693   14.199290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447653    3.701885   14.192488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736131    1.481491   14.203311    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023913    3.701379   14.198635    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306798    4.438601   16.316328    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022001    2.219421   16.324368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735083    4.441477   16.285085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451309    2.219943   16.311254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734308    5.932665   14.196713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022551    8.156830   14.202546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305051    5.928328   14.208331    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588168    8.156621   14.201592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594531    6.670450   16.307472    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306044    8.901393   16.313770    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018149    6.671259   16.305107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303989    1.478450   14.202246    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588958    3.704080   14.198723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165603    4.442703   16.297002    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591173    2.218812   16.307557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165176    5.931453   14.199473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450018    8.156799   14.196911    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734392    8.897553   16.298798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448863    6.670524   16.307214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165614    8.898245   16.295708    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157262    1.284380   20.061402    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111356    2.156437   18.975584    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852735    2.162783   20.660136    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825401    4.286414   19.871231    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962685    4.145731   18.762826    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612535    3.589538   20.069384    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962601    4.644745   18.966779    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403291    1.339948   20.606714    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423781    3.031484   20.474699    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492863    5.932617   20.724614    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830740    6.711293   20.957160    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798861    8.887319   20.041934    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991685    8.944179   18.995556    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691021    7.987538   20.410255    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013430    8.671554   18.974400    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703470    5.785194   20.405517    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631349    7.357720   20.532517    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290282    2.139711   19.960807    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841057    4.232737   19.758504    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111724    8.860330   19.949233    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863116    2.209404   20.996513    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125035    6.799171   21.064293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825694    8.938349   19.980764    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128401    4.449431   19.932299    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140674    6.564624   20.847576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:57  -3.91   +inf  -266.944529    3             
iter:   2  02:37:00  -4.40  -3.13  -266.940398    3             
iter:   3  02:38:03  -5.17  -3.23  -266.933659    3             
iter:   4  02:39:06  -5.49  -3.60  -266.932974    3             
iter:   5  02:40:09  -5.36  -3.79  -266.933139    3             
iter:   6  02:41:12  -5.99  -3.80  -266.932901    3             
iter:   7  02:42:15  -5.50  -4.03  -266.932553    3             
iter:   8  02:43:18  -7.15  -4.05  -266.932535    2             
iter:   9  02:44:21  -5.98  -4.12  -266.932682    3             
iter:  10  02:45:24  -6.88  -4.47  -266.932565    2             
iter:  11  02:46:27  -7.11  -4.70  -266.932576    2             
iter:  12  02:47:30  -8.12  -4.88  -266.932560    2             

Converged after 12 iterations.

Dipole moment: (22.113799, 2.746961, 0.119164) |e|*Ang

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

Kinetic:       -620.220433
Potential:     +464.757825
External:        +0.000000
XC:            -122.127339
Entropy (-ST):   -0.553780
Local:          +10.934277
--------------------------
Free energy:   -267.209450
Extrapolated:  -266.932560

Fermi level: -2.22366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46859    0.23013
  0   295     -2.43507    0.22307
  0   296     -2.41076    0.21664
  0   297     -2.26159    0.14842

  1   294     -2.52289    0.23806
  1   295     -2.50846    0.23630
  1   296     -2.46077    0.22865
  1   297     -2.36174    0.19978


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00224    0.04148
  1 Cu    0.00321    0.00154    0.04135
  2 Cu    0.00008   -0.00219    0.04255
  3 Cu    0.00066    0.00294    0.04421
  4 Cu    0.00577   -0.00381   -0.02012
  5 Cu    0.00529    0.00248   -0.00824
  6 Cu    0.00261   -0.00544   -0.01752
  7 Cu   -0.00137   -0.00325    0.00225
  8 Cu    0.00205    0.00080    0.00017
  9 Cu    0.00518    0.00192    0.00945
 10 Cu    0.00013    0.00005   -0.00207
 11 Cu   -0.00571    0.00301    0.00591
 12 Cu   -0.00179   -0.00115   -0.00278
 13 Cu   -0.00113    0.00289   -0.00338
 14 Cu    0.00101    0.00230    0.00435
 15 Cu    0.00168    0.00010   -0.00406
 16 Cu    0.00019    0.00016    0.04442
 17 Cu    0.00234    0.00221    0.03777
 18 Cu   -0.00015    0.00415    0.03915
 19 Cu   -0.00207    0.00230    0.04347
 20 Cu   -0.00038   -0.00984    0.00086
 21 Cu    0.00711    0.00340   -0.00098
 22 Cu   -0.00544    0.00640   -0.00087
 23 Cu   -0.00123   -0.00305    0.00758
 24 Cu   -0.00219    0.00042    0.00133
 25 Cu    0.00044    0.00050   -0.00306
 26 Cu    0.00040   -0.00095    0.00071
 27 Cu    0.00065   -0.00357    0.00073
 28 Cu   -0.00083   -0.00063    0.00322
 29 Cu    0.00097   -0.00147   -0.00388
 30 Cu    0.00045    0.00060    0.04494
 31 Cu   -0.00244    0.00108    0.04135
 32 Cu    0.00032   -0.00316   -0.00045
 33 Cu   -0.00482   -0.00300   -0.03138
 34 Cu   -0.00021    0.00148    0.00015
 35 Cu    0.00102   -0.00179   -0.00032
 36 Cu   -0.00300   -0.00045   -0.00264
 37 Cu    0.00032   -0.00081    0.00335
 38 Cu    0.00104    0.00377    0.04312
 39 Cu    0.00081    0.00144    0.04558
 40 Cu   -0.00422    0.00044   -0.00918
 41 Cu    0.00839    0.00362   -0.01293
 42 Cu    0.00122    0.00272   -0.01728
 43 Cu    0.00224   -0.00100   -0.00102
 44 Cu    0.00095   -0.00066    0.00046
 45 Cu    0.00189    0.00201    0.00192
 46 Cu   -0.00077    0.00188   -0.00236
 47 Cu    0.00032    0.00121    0.00205
 48 H    -0.03944    0.02119    0.01074
 49 H    -0.01305    0.01567   -0.01615
 50 H     0.00541   -0.02867   -0.01236
 51 H     0.04673   -0.01039    0.02111
 52 H     0.01737    0.02345    0.12245
 53 H     0.00854    0.03793   -0.01284
 54 H    -0.01719    0.00984   -0.02859
 55 H     0.02212   -0.02251    0.00102
 56 H    -0.00783    0.00580    0.06756
 57 H    -0.02093    0.05667    0.01160
 58 H    -0.03661   -0.00391   -0.00292
 59 H     0.06098    0.04120    0.01087
 60 H     0.01515    0.02047   -0.00164
 61 H     0.00141    0.00018    0.00632
 62 H     0.00255    0.01585   -0.00602
 63 H     0.04764    0.10988    0.04827
 64 H    -0.02585    0.06496   -0.01624
 65 O     0.01615   -0.03077    0.02637
 66 O    -0.01206   -0.00661   -0.05360
 67 O     0.00497    0.04007   -0.00380
 68 O     0.01952   -0.08563    0.01867
 69 O     0.08544   -0.05957   -0.02471
 70 O    -0.07871   -0.00425    0.01084
 71 O    -0.03251   -0.04514   -0.01475
 72 O    -0.02773   -0.17784   -0.06869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165392    1.480702   14.199282    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447735    3.701916   14.192594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736134    1.481495   14.203279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023836    3.701423   14.198719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306789    4.438589   16.316259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021999    2.219452   16.324290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735091    4.441492   16.285300    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451340    2.219948   16.311186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734301    5.932601   14.196804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022526    8.156830   14.202548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305055    5.928331   14.208288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588173    8.156605   14.201582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594552    6.670411   16.307455    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306043    8.901376   16.313775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018161    6.671224   16.305039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303991    1.478466   14.202233    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588982    3.704063   14.198714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165603    4.442695   16.296962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591189    2.218801   16.307564    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165206    5.931439   14.199453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450033    8.156783   14.196905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734416    8.897565   16.298786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448876    6.670525   16.307165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165625    8.898249   16.295697    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157086    1.284540   20.061511    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111245    2.156530   18.975584    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852680    2.162686   20.660186    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825948    4.286338   19.871370    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962448    4.146087   18.763502    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612699    3.589910   20.069264    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962451    4.644909   18.966554    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403504    1.339919   20.606827    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423526    3.031906   20.474690    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492601    5.933172   20.724815    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830288    6.711215   20.957166    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799516    8.887476   20.042060    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991868    8.944252   18.995597    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690965    7.987371   20.410354    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013393    8.671464   18.974317    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704005    5.786246   20.406019    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631090    7.358312   20.532354    ( 0.0000,  0.0000,  0.0000)
  65 O      7.290701    2.139355   19.961180    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840915    4.232632   19.757463    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111782    8.860520   19.949157    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863162    2.208845   20.996429    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125849    6.798525   21.064074    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824891    8.938142   19.980927    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128113    4.448981   19.932203    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140387    6.562692   20.846889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:58  -4.97   +inf  -266.937589    3             
iter:   2  02:54:01  -4.91  -3.41  -266.935751    3             
iter:   3  02:55:04  -5.73  -3.52  -266.933710    2             
iter:   4  02:56:07  -5.77  -4.12  -266.933397    3             
iter:   5  02:57:10  -6.38  -4.24  -266.933262    2             
iter:   6  02:58:12  -6.59  -4.20  -266.933243    2             
iter:   7  02:59:15  -6.52  -4.56  -266.933337    2             
iter:   8  03:00:18  -7.44  -4.64  -266.933331    2             

Converged after 8 iterations.

Dipole moment: (22.092457, 2.745394, 0.119096) |e|*Ang

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

Kinetic:       -620.567594
Potential:     +465.095004
External:        +0.000000
XC:            -122.132796
Entropy (-ST):   -0.553643
Local:          +10.948877
--------------------------
Free energy:   -267.210153
Extrapolated:  -266.933331

Fermi level: -2.22298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46775    0.23010
  0   295     -2.43437    0.22306
  0   296     -2.40997    0.21661
  0   297     -2.26078    0.14834

  1   294     -2.52213    0.23805
  1   295     -2.50780    0.23631
  1   296     -2.46007    0.22864
  1   297     -2.36110    0.19980


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00120    0.04346
  1 Cu    0.00258    0.00119    0.04360
  2 Cu    0.00089   -0.00159    0.04498
  3 Cu    0.00127    0.00229    0.04638
  4 Cu    0.00600   -0.00530   -0.01779
  5 Cu    0.00551    0.00321   -0.00653
  6 Cu    0.00304   -0.00520   -0.01426
  7 Cu   -0.00180   -0.00243    0.00399
  8 Cu    0.00130    0.00108    0.00008
  9 Cu    0.00358    0.00157    0.00929
 10 Cu    0.00049   -0.00009   -0.00183
 11 Cu   -0.00325    0.00312    0.00650
 12 Cu   -0.00236    0.00050    0.00108
 13 Cu   -0.00030    0.00219    0.00263
 14 Cu    0.00194    0.00436    0.00491
 15 Cu    0.00203   -0.00040    0.00066
 16 Cu    0.00045   -0.00031    0.04656
 17 Cu    0.00229    0.00210    0.04013
 18 Cu    0.00002    0.00291    0.04005
 19 Cu   -0.00177    0.00266    0.04504
 20 Cu    0.00044   -0.00998    0.00372
 21 Cu    0.00919    0.00247    0.00231
 22 Cu   -0.00602    0.00569    0.00291
 23 Cu   -0.00011   -0.00263    0.00932
 24 Cu   -0.00118    0.00003    0.00286
 25 Cu    0.00167   -0.00017   -0.00140
 26 Cu   -0.00008   -0.00175    0.00191
 27 Cu   -0.00076   -0.00360    0.00587
 28 Cu   -0.00184   -0.00188    0.01023
 29 Cu    0.00111   -0.00111    0.00242
 30 Cu   -0.00017    0.00116    0.04743
 31 Cu   -0.00244    0.00148    0.04396
 32 Cu    0.00054   -0.00252    0.00230
 33 Cu   -0.00546   -0.00335   -0.02806
 34 Cu    0.00014    0.00203    0.00079
 35 Cu    0.00014   -0.00087   -0.00022
 36 Cu   -0.00335    0.00114    0.00248
 37 Cu   -0.00110   -0.00083    0.00931
 38 Cu    0.00057    0.00325    0.04482
 39 Cu    0.00055    0.00204    0.04679
 40 Cu   -0.00517    0.00077   -0.00647
 41 Cu    0.00847    0.00500   -0.01075
 42 Cu   -0.00028    0.00185   -0.01406
 43 Cu   -0.00018   -0.00139    0.00004
 44 Cu    0.00048   -0.00042    0.00165
 45 Cu    0.00306    0.00062    0.00975
 46 Cu    0.00036    0.00178    0.00444
 47 Cu    0.00012   -0.00022    0.00860
 48 H    -0.02709    0.00307    0.01086
 49 H    -0.00872    0.01359    0.00219
 50 H     0.01011   -0.03150   -0.01394
 51 H     0.03063   -0.01214    0.02122
 52 H     0.02202    0.01843    0.06041
 53 H    -0.00717    0.01184   -0.01038
 54 H    -0.01580    0.00577   -0.01940
 55 H     0.01848   -0.03023   -0.00237
 56 H    -0.00090   -0.00783    0.07072
 57 H     0.00170    0.00499   -0.00988
 58 H     0.00366   -0.00328    0.00036
 59 H     0.01708    0.03829    0.01094
 60 H     0.01084    0.02003    0.00826
 61 H     0.00708    0.00821    0.00012
 62 H     0.00286    0.01671   -0.00300
 63 H    -0.00737    0.00987   -0.00970
 64 H     0.00981    0.00460    0.00493
 65 O    -0.00223   -0.00844    0.00360
 66 O     0.00476   -0.01971    0.01381
 67 O    -0.00621    0.02531   -0.00289
 68 O     0.01606   -0.06029    0.01443
 69 O     0.01673   -0.00497   -0.00385
 70 O    -0.01977   -0.01684   -0.00159
 71 O    -0.01335   -0.01394   -0.02690
 72 O     0.00113   -0.00221   -0.02957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165441    1.480725   14.199264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447885    3.701976   14.192814    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736143    1.481501   14.203215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023705    3.701515   14.198899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306763    4.438586   16.316162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022006    2.219507   16.324202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735120    4.441551   16.285752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451409    2.219950   16.311105    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734299    5.932475   14.197015    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022485    8.156826   14.202572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305081    5.928331   14.208217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588178    8.156562   14.201577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594578    6.670329   16.307484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306029    8.901325   16.313871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018188    6.671154   16.304975    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304000    1.478505   14.202213    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589022    3.704040   14.198698    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165600    4.442700   16.296944    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591205    2.218777   16.307650    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165237    5.931405   14.199424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450057    8.156752   14.196908    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734480    8.897574   16.298858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448918    6.670528   16.307147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165646    8.898238   16.295753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.156872    1.284650   20.061741    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111069    2.156695   18.975810    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852619    2.162452   20.660276    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826889    4.286156   19.871661    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962001    4.146766   18.764139    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612852    3.590366   20.069045    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962155    4.645202   18.966199    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403905    1.339765   20.607021    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423073    3.032629   20.474697    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492330    5.933694   20.724974    ( 0.0000,  0.0000,  0.0000)
  58 H      6.829836    6.711057   20.957220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800343    8.887764   20.042324    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992197    8.944397   18.995808    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690916    7.987117   20.410484    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013318    8.671281   18.974182    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704447    5.787211   20.406352    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630987    7.358803   20.532276    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291354    2.138889   19.961682    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840826    4.232254   19.756113    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111764    8.860730   19.949008    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863212    2.207999   20.996196    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126700    6.797849   21.063874    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823939    8.937553   19.981114    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127749    4.448428   19.931855    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140143    6.560817   20.845936    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:31  -4.92   +inf  -266.934529    3             
iter:   2  03:05:34  -5.62  -3.62  -266.933715    3             
iter:   3  03:06:37  -5.99  -3.87  -266.933294    3             
iter:   4  03:07:40  -6.14  -3.89  -266.933175    3             
iter:   5  03:08:43  -6.07  -4.13  -266.932997    3             
iter:   6  03:09:46  -6.48  -4.39  -266.932963    3             
iter:   7  03:10:49  -6.34  -4.45  -266.932999    2             
iter:   8  03:11:52  -7.79  -4.64  -266.932977    2             

Converged after 8 iterations.

Dipole moment: (22.075783, 2.768409, 0.122234) |e|*Ang

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

Kinetic:       -619.926345
Potential:     +464.561844
External:        +0.000000
XC:            -122.244437
Entropy (-ST):   -0.553743
Local:          +10.952832
--------------------------
Free energy:   -267.209848
Extrapolated:  -266.932977

Fermi level: -2.22088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46569    0.23011
  0   295     -2.43231    0.22307
  0   296     -2.40798    0.21664
  0   297     -2.25876    0.14839

  1   294     -2.52007    0.23805
  1   295     -2.50569    0.23631
  1   296     -2.45798    0.22865
  1   297     -2.35900    0.19979


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00255    0.04301
  1 Cu    0.00455    0.00139    0.04275
  2 Cu   -0.00143   -0.00210    0.04370
  3 Cu   -0.00028    0.00305    0.04545
  4 Cu    0.00617   -0.00220   -0.01944
  5 Cu    0.00462    0.00134   -0.00784
  6 Cu    0.00224   -0.00552   -0.01748
  7 Cu    0.00014   -0.00442    0.00290
  8 Cu    0.00102   -0.00029    0.00037
  9 Cu    0.00451    0.00259    0.00788
 10 Cu    0.00098   -0.00058   -0.00193
 11 Cu   -0.00461    0.00314    0.00456
 12 Cu   -0.00103   -0.00058    0.00151
 13 Cu   -0.00086    0.00300    0.00051
 14 Cu   -0.00003    0.00319   -0.00092
 15 Cu    0.00140    0.00141   -0.00028
 16 Cu    0.00035   -0.00003    0.04618
 17 Cu    0.00199    0.00287    0.03953
 18 Cu    0.00004    0.00460    0.04181
 19 Cu   -0.00151    0.00256    0.04605
 20 Cu   -0.00083   -0.00932    0.00127
 21 Cu    0.00586    0.00432    0.00003
 22 Cu   -0.00558    0.00711   -0.00142
 23 Cu   -0.00085   -0.00103    0.00504
 24 Cu   -0.00132   -0.00079    0.00004
 25 Cu   -0.00056    0.00143   -0.00273
 26 Cu   -0.00024   -0.00085    0.00063
 27 Cu    0.00076   -0.00445    0.00410
 28 Cu   -0.00074   -0.00076    0.00549
 29 Cu    0.00108   -0.00236   -0.00159
 30 Cu    0.00140    0.00076    0.04625
 31 Cu   -0.00285    0.00026    0.04233
 32 Cu   -0.00044   -0.00407   -0.00063
 33 Cu   -0.00479   -0.00269   -0.03162
 34 Cu   -0.00025    0.00011   -0.00006
 35 Cu    0.00037   -0.00122    0.00042
 36 Cu   -0.00250    0.00050    0.00250
 37 Cu   -0.00005    0.00091    0.00768
 38 Cu    0.00067    0.00358    0.04500
 39 Cu    0.00060    0.00144    0.04813
 40 Cu   -0.00435    0.00046   -0.00885
 41 Cu    0.00892    0.00202   -0.01115
 42 Cu    0.00264    0.00348   -0.01624
 43 Cu    0.00273    0.00008   -0.00066
 44 Cu    0.00102   -0.00201    0.00003
 45 Cu    0.00180    0.00133    0.00439
 46 Cu   -0.00134   -0.00006    0.00139
 47 Cu    0.00019    0.00040    0.00457
 48 H    -0.01102   -0.01975    0.01148
 49 H    -0.00312    0.01135    0.01966
 50 H     0.01668   -0.03390   -0.01591
 51 H     0.00567   -0.01196    0.01820
 52 H     0.02967    0.00993   -0.01683
 53 H    -0.02532   -0.01940   -0.00785
 54 H    -0.01570    0.00152   -0.01239
 55 H     0.01083   -0.04117   -0.00795
 56 H     0.00925   -0.03015    0.07633
 57 H     0.02467   -0.04800   -0.03127
 58 H     0.04609   -0.00413    0.00387
 59 H    -0.03735    0.03363    0.01032
 60 H     0.00454    0.01815    0.01605
 61 H     0.01473    0.01869   -0.00710
 62 H     0.00332    0.01788    0.00056
 63 H    -0.06201   -0.08715   -0.06796
 64 H     0.03815   -0.04808    0.02254
 65 O    -0.03054    0.01815   -0.01486
 66 O     0.01879   -0.01871    0.10056
 67 O    -0.01545    0.00924    0.00222
 68 O     0.00820   -0.02208    0.01410
 69 O    -0.05208    0.04789    0.01460
 70 O     0.04576   -0.01715   -0.00943
 71 O     0.00662    0.02266   -0.03558
 72 O     0.03102    0.15350    0.01440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165445    1.480725   14.199262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447903    3.701985   14.192837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736145    1.481500   14.203207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023689    3.701527   14.198916    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306763    4.438585   16.316156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022006    2.219515   16.324193    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735119    4.441557   16.285790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451416    2.219955   16.311098    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734299    5.932464   14.197031    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022481    8.156822   14.202569    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305080    5.928334   14.208207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588178    8.156558   14.201574    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594584    6.670316   16.307488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306029    8.901320   16.313878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018192    6.671143   16.304965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304000    1.478506   14.202210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589026    3.704037   14.198698    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165601    4.442700   16.296948    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591208    2.218779   16.307662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165246    5.931404   14.199420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450061    8.156744   14.196905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734486    8.897575   16.298861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448920    6.670524   16.307145    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165648    8.898237   16.295756    ( 0.0000,  0.0000,  0.0000)
  48 H      0.156903    1.284583   20.061770    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111068    2.156706   18.975904    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852633    2.162415   20.660282    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826917    4.286132   19.871687    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961970    4.146820   18.763940    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612807    3.590310   20.069028    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962122    4.645223   18.966186    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403930    1.339711   20.607027    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423052    3.032647   20.474710    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492382    5.933560   20.724914    ( 0.0000,  0.0000,  0.0000)
  58 H      6.829935    6.711035   20.957239    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800252    8.887782   20.042354    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992216    8.944408   18.995866    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690935    7.987121   20.410474    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013311    8.671261   18.974179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704298    5.786963   20.406175    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631088    7.358657   20.532336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291340    2.138927   19.961670    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840869    4.232197   19.756248    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111725    8.860694   19.949003    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863192    2.208029   20.996159    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126546    6.797965   21.063922    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824062    8.937466   19.981103    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127779    4.448492   19.931778    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140224    6.561191   20.845980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:09  -4.96   +inf  -266.934366    3             
iter:   2  03:18:11  -6.18  -4.04  -266.933631    2             
iter:   3  03:19:14  -6.07  -4.29  -266.933260    2             
iter:   4  03:20:17  -5.88  -4.31  -266.933130    2             
iter:   5  03:21:20  -7.18  -4.90  -266.933138    2             
iter:   6  03:22:23  -7.31  -5.01  -266.933150    2             
iter:   7  03:23:26  -7.50  -4.98  -266.933138    2             

Converged after 7 iterations.

Dipole moment: (22.079971, 2.778283, 0.122291) |e|*Ang

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

Kinetic:       -619.953789
Potential:     +464.593918
External:        +0.000000
XC:            -122.230177
Entropy (-ST):   -0.553735
Local:          +10.933777
--------------------------
Free energy:   -267.210005
Extrapolated:  -266.933138

Fermi level: -2.22104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46585    0.23010
  0   295     -2.43251    0.22308
  0   296     -2.40808    0.21663
  0   297     -2.25892    0.14839

  1   294     -2.52024    0.23805
  1   295     -2.50585    0.23630
  1   296     -2.45814    0.22865
  1   297     -2.35917    0.19980


No gap

Forces in eV/Ang:
  0 Cu    0.00069   -0.00139    0.04143
  1 Cu    0.00315    0.00137    0.04162
  2 Cu    0.00033   -0.00155    0.04294
  3 Cu    0.00076    0.00259    0.04439
  4 Cu    0.00604   -0.00416   -0.01929
  5 Cu    0.00505    0.00284   -0.00802
  6 Cu    0.00289   -0.00502   -0.01591
  7 Cu   -0.00104   -0.00281    0.00275
  8 Cu    0.00056    0.00029    0.00038
  9 Cu    0.00292    0.00157    0.00753
 10 Cu    0.00097   -0.00079   -0.00171
 11 Cu   -0.00246    0.00267    0.00483
 12 Cu   -0.00149    0.00077    0.00015
 13 Cu    0.00011    0.00133    0.00012
 14 Cu    0.00181    0.00414    0.00515
 15 Cu    0.00137   -0.00094   -0.00077
 16 Cu    0.00057   -0.00040    0.04507
 17 Cu    0.00228    0.00210    0.03841
 18 Cu   -0.00002    0.00318    0.03909
 19 Cu   -0.00168    0.00249    0.04366
 20 Cu    0.00022   -0.00985    0.00222
 21 Cu    0.00832    0.00277    0.00084
 22 Cu   -0.00585    0.00584    0.00063
 23 Cu   -0.00004   -0.00126    0.00710
 24 Cu   -0.00050   -0.00012    0.00263
 25 Cu    0.00145    0.00058   -0.00155
 26 Cu   -0.00036   -0.00119    0.00248
 27 Cu   -0.00073   -0.00251    0.00266
 28 Cu   -0.00083   -0.00188    0.00501
 29 Cu    0.00204   -0.00050    0.00088
 30 Cu    0.00028    0.00124    0.04546
 31 Cu   -0.00246    0.00132    0.04215
 32 Cu    0.00028   -0.00271    0.00065
 33 Cu   -0.00528   -0.00290   -0.02999
 34 Cu    0.00029    0.00101    0.00106
 35 Cu   -0.00014   -0.00091   -0.00016
 36 Cu   -0.00388    0.00119    0.00051
 37 Cu   -0.00094   -0.00153    0.00438
 38 Cu    0.00052    0.00316    0.04355
 39 Cu    0.00048    0.00173    0.04556
 40 Cu   -0.00507    0.00058   -0.00806
 41 Cu    0.00860    0.00389   -0.01155
 42 Cu    0.00046    0.00201   -0.01557
 43 Cu   -0.00006   -0.00057   -0.00015
 44 Cu    0.00034   -0.00073    0.00166
 45 Cu    0.00275    0.00049    0.00545
 46 Cu   -0.00067    0.00236    0.00238
 47 Cu   -0.00058   -0.00034    0.00382
 48 H    -0.01197   -0.01740    0.01119
 49 H    -0.00378    0.01148    0.01543
 50 H     0.01677   -0.03250   -0.01570
 51 H     0.00415   -0.01073    0.01904
 52 H     0.02884    0.00995   -0.00594
 53 H    -0.02326   -0.01617   -0.00753
 54 H    -0.01495    0.00178   -0.01372
 55 H     0.00974   -0.04010   -0.00791
 56 H     0.01017   -0.03154    0.07693
 57 H     0.01999   -0.03849   -0.02664
 58 H     0.03983   -0.00451    0.00393
 59 H    -0.03256    0.03311    0.00931
 60 H     0.00424    0.01756    0.01303
 61 H     0.01506    0.01884   -0.00616
 62 H     0.00389    0.01793    0.00012
 63 H    -0.05125   -0.06555   -0.05553
 64 H     0.02970   -0.03575    0.01821
 65 O    -0.02849    0.02041   -0.01006
 66 O     0.02469   -0.01312    0.09896
 67 O    -0.01103    0.01132    0.00463
 68 O     0.00685   -0.01565    0.01545
 69 O    -0.04538    0.04058    0.01331
 70 O     0.04419   -0.01185   -0.00592
 71 O     0.00830    0.02497   -0.03087
 72 O     0.02704    0.13036    0.01106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165453    1.480726   14.199259    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447936    3.702001   14.192882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736151    1.481498   14.203191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023663    3.701548   14.198952    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306762    4.438586   16.316141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022010    2.219525   16.324173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735124    4.441572   16.285884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451431    2.219956   16.311083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734300    5.932443   14.197070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022475    8.156817   14.202571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305083    5.928338   14.208189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588177    8.156550   14.201574    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594590    6.670297   16.307493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306028    8.901308   16.313890    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018203    6.671127   16.304950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304003    1.478510   14.202205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589034    3.704033   14.198696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165599    4.442704   16.296950    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591212    2.218775   16.307678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165256    5.931401   14.199413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450067    8.156732   14.196904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734501    8.897575   16.298870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448925    6.670522   16.307144    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165652    8.898232   16.295761    ( 0.0000,  0.0000,  0.0000)
  48 H      0.156964    1.284455   20.061830    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111063    2.156728   18.976080    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852660    2.162346   20.660295    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826970    4.286089   19.871741    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961901    4.146928   18.763569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612723    3.590206   20.068996    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962058    4.645264   18.966156    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403976    1.339606   20.607038    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423010    3.032683   20.474732    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492472    5.933319   20.724808    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830117    6.710990   20.957279    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800083    8.887814   20.042411    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992253    8.944427   18.995972    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690975    7.987128   20.410457    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013297    8.671218   18.974171    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704029    5.786525   20.405855    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631265    7.358398   20.532445    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291319    2.139010   19.961660    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840973    4.232098   19.756512    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111660    8.860627   19.949001    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863146    2.208110   20.996088    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126255    6.798178   21.064015    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824303    8.937305   19.981090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127844    4.448627   19.931637    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140374    6.561875   20.846058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:09  -5.86   +inf  -266.933641    3             
iter:   2  03:26:12  -5.88  -3.88  -266.933694    2             
iter:   3  03:27:15  -6.67  -4.00  -266.933350    2             
iter:   4  03:28:18  -6.67  -4.45  -266.933354    3             
iter:   5  03:29:21  -7.17  -4.69  -266.933392    2             
iter:   6  03:30:24  -7.52  -4.63  -266.933372    2             

Converged after 6 iterations.

Dipole moment: (22.089267, 2.794125, 0.121528) |e|*Ang

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

Kinetic:       -620.000052
Potential:     +464.627863
External:        +0.000000
XC:            -122.214915
Entropy (-ST):   -0.553713
Local:          +10.930589
--------------------------
Free energy:   -267.210228
Extrapolated:  -266.933372

Fermi level: -2.22151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46631    0.23010
  0   295     -2.43295    0.22307
  0   296     -2.40854    0.21662
  0   297     -2.25935    0.14837

  1   294     -2.52067    0.23805
  1   295     -2.50630    0.23630
  1   296     -2.45858    0.22864
  1   297     -2.35962    0.19979


No gap

Forces in eV/Ang:
  0 Cu    0.00079   -0.00225    0.04218
  1 Cu    0.00294    0.00113    0.04222
  2 Cu    0.00046   -0.00238    0.04346
  3 Cu    0.00105    0.00238    0.04506
  4 Cu    0.00598   -0.00395   -0.01862
  5 Cu    0.00543    0.00215   -0.00761
  6 Cu    0.00251   -0.00473   -0.01538
  7 Cu   -0.00141   -0.00350    0.00297
  8 Cu    0.00110    0.00038   -0.00034
  9 Cu    0.00295    0.00178    0.00679
 10 Cu    0.00063   -0.00073   -0.00241
 11 Cu   -0.00282    0.00286    0.00397
 12 Cu   -0.00254    0.00073    0.00210
 13 Cu   -0.00105    0.00261    0.00179
 14 Cu    0.00160    0.00387    0.00837
 15 Cu    0.00189    0.00003    0.00104
 16 Cu    0.00027    0.00042    0.04554
 17 Cu    0.00219    0.00237    0.03886
 18 Cu    0.00008    0.00401    0.03962
 19 Cu   -0.00185    0.00272    0.04417
 20 Cu   -0.00011   -0.01010    0.00218
 21 Cu    0.00798    0.00345    0.00115
 22 Cu   -0.00581    0.00654    0.00098
 23 Cu   -0.00032   -0.00122    0.00585
 24 Cu   -0.00104   -0.00043    0.00119
 25 Cu    0.00119    0.00044   -0.00277
 26 Cu   -0.00003   -0.00143    0.00104
 27 Cu   -0.00042   -0.00315    0.00326
 28 Cu   -0.00102   -0.00176    0.00496
 29 Cu    0.00100   -0.00179    0.00224
 30 Cu    0.00004    0.00039    0.04586
 31 Cu   -0.00256    0.00104    0.04257
 32 Cu    0.00032   -0.00340    0.00092
 33 Cu   -0.00487   -0.00260   -0.02919
 34 Cu    0.00005    0.00111    0.00011
 35 Cu    0.00012   -0.00055   -0.00096
 36 Cu   -0.00257    0.00096    0.00217
 37 Cu   -0.00037   -0.00081    0.00513
 38 Cu    0.00072    0.00398    0.04409
 39 Cu    0.00074    0.00199    0.04611
 40 Cu   -0.00471    0.00031   -0.00788
 41 Cu    0.00858    0.00361   -0.01142
 42 Cu    0.00078    0.00272   -0.01507
 43 Cu    0.00045   -0.00068   -0.00130
 44 Cu    0.00058   -0.00095    0.00049
 45 Cu    0.00202    0.00062    0.00602
 46 Cu   -0.00002    0.00137    0.00380
 47 Cu    0.00032   -0.00012    0.00418
 48 H    -0.01522   -0.01231    0.01066
 49 H    -0.00525    0.01194    0.00875
 50 H     0.01486   -0.03127   -0.01525
 51 H     0.00551   -0.01049    0.02021
 52 H     0.02708    0.01186    0.01524
 53 H    -0.01835   -0.00756   -0.00885
 54 H    -0.01538    0.00296   -0.01766
 55 H     0.00991   -0.03861   -0.00761
 56 H     0.00964   -0.03022    0.07557
 57 H     0.01146   -0.01863   -0.01865
 58 H     0.02486   -0.00407    0.00275
 59 H    -0.01949    0.03347    0.00863
 60 H     0.00556    0.01752    0.00816
 61 H     0.01290    0.01661   -0.00443
 62 H     0.00390    0.01761   -0.00030
 63 H    -0.02924   -0.02578   -0.03253
 64 H     0.01492   -0.01064    0.00914
 65 O    -0.02333    0.01618   -0.00282
 66 O     0.02589   -0.01168    0.08008
 67 O    -0.00809    0.01439    0.00414
 68 O     0.00964   -0.02053    0.01806
 69 O    -0.02140    0.02127    0.00737
 70 O     0.02832   -0.00907   -0.00030
 71 O     0.00330    0.01739   -0.02445
 72 O     0.01958    0.06763   -0.00057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165467    1.480728   14.199251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447984    3.702024   14.192947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736159    1.481494   14.203165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023626    3.701580   14.199004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306757    4.438590   16.316121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022013    2.219543   16.324148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735133    4.441596   16.286048    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451455    2.219958   16.311066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734301    5.932410   14.197128    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022466    8.156809   14.202572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305091    5.928343   14.208160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588176    8.156536   14.201571    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594600    6.670268   16.307499    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306028    8.901287   16.313907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018218    6.671100   16.304937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304006    1.478518   14.202196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589045    3.704028   14.198689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165599    4.442709   16.296956    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591218    2.218767   16.307698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165268    5.931394   14.199399    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450077    8.156714   14.196902    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734523    8.897574   16.298888    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448937    6.670520   16.307148    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165658    8.898225   16.295767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157047    1.284279   20.061919    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111051    2.156762   18.976325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852694    2.162247   20.660319    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827054    4.286025   19.871829    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961786    4.147102   18.763079    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612614    3.590080   20.068943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961959    4.645333   18.966096    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404046    1.339452   20.607058    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422944    3.032743   20.474759    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492575    5.933027   20.724679    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830337    6.710922   20.957336    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799873    8.887862   20.042496    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992314    8.944456   18.996116    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691029    7.987131   20.410437    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013276    8.671148   18.974156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703704    5.786015   20.405456    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631476    7.358100   20.532575    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291310    2.139127   19.961676    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841146    4.231959   19.756850    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111576    8.860535   19.949000    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863082    2.208229   20.995987    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125895    6.798431   21.064136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824620    8.937072   19.981095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127931    4.448814   19.931449    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140574    6.562685   20.846135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:30  -5.74   +inf  -266.933648    3             
iter:   2  03:35:33  -5.96  -3.87  -266.933721    2             
iter:   3  03:36:36  -6.58  -4.04  -266.933421    2             
iter:   4  03:37:39  -6.09  -4.25  -266.933541    3             
iter:   5  03:38:42  -7.28  -4.41  -266.933482    2             
iter:   6  03:39:45  -7.02  -4.51  -266.933441    2             
iter:   7  03:40:49  -7.83  -4.86  -266.933431    2             

Converged after 7 iterations.

Dipole moment: (22.100432, 2.818149, 0.121922) |e|*Ang

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

Kinetic:       -620.018101
Potential:     +464.631213
External:        +0.000000
XC:            -122.199762
Entropy (-ST):   -0.553758
Local:          +10.930099
--------------------------
Free energy:   -267.210310
Extrapolated:  -266.933431

Fermi level: -2.22153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46642    0.23012
  0   295     -2.43299    0.22308
  0   296     -2.40860    0.21664
  0   297     -2.25942    0.14841

  1   294     -2.52073    0.23805
  1   295     -2.50627    0.23630
  1   296     -2.45862    0.22865
  1   297     -2.35964    0.19979


No gap

Forces in eV/Ang:
  0 Cu    0.00079   -0.00131    0.04143
  1 Cu    0.00331    0.00161    0.04132
  2 Cu    0.00004   -0.00146    0.04269
  3 Cu    0.00067    0.00285    0.04396
  4 Cu    0.00614   -0.00427   -0.01937
  5 Cu    0.00508    0.00281   -0.00804
  6 Cu    0.00283   -0.00509   -0.01598
  7 Cu   -0.00089   -0.00284    0.00260
  8 Cu    0.00036    0.00015   -0.00036
  9 Cu    0.00220    0.00125    0.00598
 10 Cu    0.00086   -0.00099   -0.00259
 11 Cu   -0.00183    0.00228    0.00318
 12 Cu   -0.00178    0.00068   -0.00142
 13 Cu   -0.00009    0.00142   -0.00133
 14 Cu    0.00173    0.00376    0.00443
 15 Cu    0.00117   -0.00100   -0.00212
 16 Cu    0.00052   -0.00056    0.04445
 17 Cu    0.00219    0.00200    0.03800
 18 Cu    0.00004    0.00305    0.03830
 19 Cu   -0.00155    0.00227    0.04332
 20 Cu    0.00026   -0.00970    0.00219
 21 Cu    0.00843    0.00278    0.00079
 22 Cu   -0.00594    0.00587    0.00060
 23 Cu   -0.00010   -0.00076    0.00546
 24 Cu   -0.00022   -0.00000    0.00149
 25 Cu    0.00169    0.00068   -0.00252
 26 Cu   -0.00027   -0.00095    0.00151
 27 Cu   -0.00061   -0.00201    0.00013
 28 Cu   -0.00042   -0.00166    0.00216
 29 Cu    0.00174   -0.00052   -0.00082
 30 Cu    0.00046    0.00133    0.04528
 31 Cu   -0.00256    0.00145    0.04155
 32 Cu    0.00016   -0.00269    0.00066
 33 Cu   -0.00531   -0.00293   -0.02985
 34 Cu    0.00052    0.00082    0.00018
 35 Cu   -0.00014   -0.00096   -0.00119
 36 Cu   -0.00339    0.00094   -0.00163
 37 Cu   -0.00063   -0.00181    0.00168
 38 Cu    0.00051    0.00302    0.04274
 39 Cu    0.00043    0.00150    0.04511
 40 Cu   -0.00523    0.00067   -0.00795
 41 Cu    0.00873    0.00390   -0.01148
 42 Cu    0.00046    0.00202   -0.01548
 43 Cu   -0.00030   -0.00040   -0.00113
 44 Cu    0.00007   -0.00048    0.00068
 45 Cu    0.00223    0.00051    0.00285
 46 Cu   -0.00065    0.00238    0.00065
 47 Cu   -0.00055   -0.00016    0.00124
 48 H    -0.01953   -0.00564    0.00957
 49 H    -0.00691    0.01203    0.00012
 50 H     0.01224   -0.02954   -0.01472
 51 H     0.00672   -0.01011    0.02160
 52 H     0.02544    0.01375    0.04165
 53 H    -0.01202    0.00338   -0.01055
 54 H    -0.01592    0.00427   -0.02254
 55 H     0.01020   -0.03621   -0.00724
 56 H     0.00931   -0.02916    0.07347
 57 H     0.00133    0.00568   -0.00896
 58 H     0.00604   -0.00332    0.00088
 59 H    -0.00308    0.03381    0.00756
 60 H     0.00721    0.01738    0.00156
 61 H     0.00990    0.01387   -0.00248
 62 H     0.00379    0.01751   -0.00051
 63 H    -0.00278    0.02124   -0.00503
 64 H    -0.00310    0.01969   -0.00229
 65 O    -0.01572    0.00809    0.00747
 66 O     0.02485   -0.01084    0.05157
 67 O    -0.00510    0.01891    0.00272
 68 O     0.01301   -0.02842    0.01984
 69 O     0.01085   -0.00469   -0.00170
 70 O     0.00712   -0.00691    0.00782
 71 O    -0.00340    0.00443   -0.01655
 72 O     0.00884   -0.01598   -0.01774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165484    1.480732   14.199240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448044    3.702054   14.193033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736170    1.481487   14.203128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023579    3.701622   14.199070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306750    4.438596   16.316083    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022019    2.219564   16.324104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735147    4.441628   16.286270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451486    2.219957   16.311034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734304    5.932366   14.197206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022456    8.156799   14.202575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305104    5.928349   14.208119    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588176    8.156518   14.201568    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594612    6.670234   16.307496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306028    8.901258   16.313918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018240    6.671066   16.304912    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304012    1.478528   14.202184    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589060    3.704020   14.198677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165597    4.442716   16.296953    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591227    2.218752   16.307711    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165281    5.931384   14.199379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450087    8.156692   14.196898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734554    8.897571   16.298901    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448952    6.670521   16.307147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165666    8.898214   16.295764    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157137    1.284076   20.062036    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111025    2.156810   18.976609    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852726    2.162122   20.660356    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827174    4.285941   19.871957    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961614    4.147351   18.762564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612502    3.589970   20.068861    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961821    4.645435   18.965985    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404143    1.339256   20.607087    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422850    3.032835   20.474780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492654    5.932773   20.724561    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830528    6.710831   20.957404    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799681    8.887929   20.042606    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992408    8.944492   18.996275    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691087    7.987118   20.410422    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013247    8.671051   18.974133    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703418    5.785602   20.405075    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631657    7.357873   20.532687    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291340    2.139250   19.961757    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841386    4.231780   19.757158    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111484    8.860433   19.948995    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863012    2.208360   20.995861    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125583    6.798629   21.064254    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824937    8.936772   19.981148    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128015    4.449007   19.931240    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140787    6.563317   20.846147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:52  -5.95   +inf  -266.933486    3             
iter:   2  03:44:55  -6.80  -4.21  -266.933373    2             
iter:   3  03:45:58  -7.26  -4.35  -266.933381    2             
iter:   4  03:47:01  -6.49  -4.44  -266.933367    3             
iter:   5  03:48:04  -7.22  -4.60  -266.933362    2             
iter:   6  03:49:07  -7.41  -4.87  -266.933363    2             

Converged after 6 iterations.

Dipole moment: (22.111289, 2.847142, 0.120443) |e|*Ang

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

Kinetic:       -620.078240
Potential:     +464.672385
External:        +0.000000
XC:            -122.180331
Entropy (-ST):   -0.553732
Local:          +10.929689
--------------------------
Free energy:   -267.210229
Extrapolated:  -266.933363

Fermi level: -2.22244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46726    0.23011
  0   295     -2.43387    0.22307
  0   296     -2.40949    0.21663
  0   297     -2.26031    0.14839

  1   294     -2.52163    0.23805
  1   295     -2.50724    0.23630
  1   296     -2.45952    0.22864
  1   297     -2.36056    0.19979


No gap

Forces in eV/Ang:
  0 Cu    0.00074   -0.00243    0.04180
  1 Cu    0.00286    0.00107    0.04192
  2 Cu    0.00047   -0.00254    0.04302
  3 Cu    0.00107    0.00231    0.04469
  4 Cu    0.00594   -0.00381   -0.01829
  5 Cu    0.00553    0.00194   -0.00757
  6 Cu    0.00227   -0.00471   -0.01503
  7 Cu   -0.00146   -0.00370    0.00298
  8 Cu    0.00115    0.00029    0.00001
  9 Cu    0.00245    0.00138    0.00623
 10 Cu    0.00050   -0.00083   -0.00200
 11 Cu   -0.00240    0.00235    0.00335
 12 Cu   -0.00245    0.00041    0.00214
 13 Cu   -0.00131    0.00251    0.00198
 14 Cu    0.00136    0.00312    0.00879
 15 Cu    0.00170    0.00004    0.00132
 16 Cu    0.00013    0.00058    0.04518
 17 Cu    0.00223    0.00255    0.03837
 18 Cu    0.00002    0.00418    0.03934
 19 Cu   -0.00198    0.00282    0.04383
 20 Cu   -0.00031   -0.00996    0.00204
 21 Cu    0.00762    0.00357    0.00133
 22 Cu   -0.00573    0.00659    0.00091
 23 Cu   -0.00040   -0.00074    0.00501
 24 Cu   -0.00102   -0.00032    0.00106
 25 Cu    0.00108    0.00044   -0.00261
 26 Cu    0.00009   -0.00101    0.00114
 27 Cu   -0.00023   -0.00278    0.00243
 28 Cu   -0.00080   -0.00127    0.00383
 29 Cu    0.00077   -0.00158    0.00199
 30 Cu    0.00008    0.00025    0.04548
 31 Cu   -0.00251    0.00089    0.04215
 32 Cu    0.00034   -0.00352    0.00108
 33 Cu   -0.00450   -0.00253   -0.02876
 34 Cu    0.00002    0.00095    0.00045
 35 Cu    0.00015   -0.00070   -0.00064
 36 Cu   -0.00221    0.00052    0.00193
 37 Cu   -0.00006   -0.00084    0.00428
 38 Cu    0.00090    0.00412    0.04363
 39 Cu    0.00082    0.00207    0.04572
 40 Cu   -0.00449    0.00039   -0.00793
 41 Cu    0.00856    0.00342   -0.01126
 42 Cu    0.00109    0.00277   -0.01481
 43 Cu    0.00059   -0.00059   -0.00111
 44 Cu    0.00057   -0.00070    0.00054
 45 Cu    0.00152    0.00094    0.00502
 46 Cu   -0.00014    0.00137    0.00341
 47 Cu    0.00049    0.00022    0.00333
 48 H    -0.02384    0.00151    0.00871
 49 H    -0.00823    0.01239   -0.00661
 50 H     0.00969   -0.02730   -0.01417
 51 H     0.01023   -0.00986    0.02270
 52 H     0.02400    0.01553    0.06795
 53 H    -0.00557    0.01433   -0.01215
 54 H    -0.01594    0.00514   -0.02540
 55 H     0.01042   -0.03299   -0.00657
 56 H     0.00898   -0.02771    0.07070
 57 H    -0.00710    0.02613   -0.00065
 58 H    -0.01031   -0.00294   -0.00067
 59 H     0.01291    0.03399    0.00670
 60 H     0.00835    0.01721   -0.00298
 61 H     0.00709    0.01083   -0.00028
 62 H     0.00385    0.01741   -0.00042
 63 H     0.01910    0.05950    0.01765
 64 H    -0.01706    0.04295   -0.01100
 65 O    -0.00862    0.00053    0.01571
 66 O     0.02259   -0.00956    0.02236
 67 O    -0.00146    0.02301    0.00088
 68 O     0.01617   -0.03703    0.02248
 69 O     0.04029   -0.02763   -0.00895
 70 O    -0.01385   -0.00409    0.01412
 71 O    -0.00986   -0.00769   -0.01081
 72 O    -0.00062   -0.08639   -0.03132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165506    1.480737   14.199225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448117    3.702088   14.193136    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736182    1.481478   14.203082    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023523    3.701673   14.199150    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306739    4.438604   16.316044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022024    2.219592   16.324058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735165    4.441666   16.286558    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451526    2.219957   16.311002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734308    5.932314   14.197300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022443    8.156786   14.202576    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305121    5.928355   14.208067    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588176    8.156496   14.201563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594627    6.670191   16.307493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306029    8.901223   16.313932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018264    6.671024   16.304888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304020    1.478542   14.202169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589079    3.704012   14.198662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165598    4.442724   16.296954    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591239    2.218734   16.307728    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165297    5.931372   14.199352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450101    8.156665   14.196892    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734589    8.897569   16.298920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448972    6.670521   16.307151    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165677    8.898201   16.295761    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157217    1.283876   20.062174    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110982    2.156871   18.976903    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852747    2.161983   20.660407    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827338    4.285840   19.872124    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961389    4.147672   18.762123    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612412    3.589916   20.068748    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961649    4.645570   18.965820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404265    1.339034   20.607127    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422732    3.032960   20.474787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492680    5.932627   20.724485    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830631    6.710722   20.957477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799564    8.888013   20.042734    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992533    8.944536   18.996429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691137    7.987079   20.410420    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013212    8.670927   18.974103    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703249    5.785418   20.404795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631758    7.357796   20.532749    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291431    2.139349   19.961926    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841677    4.231572   19.757333    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111397    8.860337   19.948979    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862947    2.208469   20.995722    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125423    6.798692   21.064342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825176    8.936423   19.981268    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128073    4.449160   19.931036    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140976    6.563530   20.846050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:14  -5.82   +inf  -266.933686    3             
iter:   2  03:54:17  -5.69  -3.83  -266.933750    2             
iter:   3  03:55:20  -6.54  -3.91  -266.933258    2             
iter:   4  03:56:23  -6.60  -4.45  -266.933275    3             
iter:   5  03:57:26  -7.45  -4.72  -266.933286    2             

Converged after 5 iterations.

Dipole moment: (22.116639, 2.879957, 0.120537) |e|*Ang

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

Kinetic:       -620.385651
Potential:     +464.940011
External:        +0.000000
XC:            -122.137598
Entropy (-ST):   -0.553724
Local:          +10.926814
--------------------------
Free energy:   -267.210148
Extrapolated:  -266.933286

Fermi level: -2.22193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46677    0.23011
  0   295     -2.43334    0.22307
  0   296     -2.40898    0.21663
  0   297     -2.25978    0.14838

  1   294     -2.52113    0.23805
  1   295     -2.50668    0.23630
  1   296     -2.45901    0.22864
  1   297     -2.36022    0.19986


No gap

Forces in eV/Ang:
  0 Cu    0.00080   -0.00174    0.04297
  1 Cu    0.00308    0.00120    0.04293
  2 Cu    0.00028   -0.00191    0.04417
  3 Cu    0.00091    0.00244    0.04567
  4 Cu    0.00604   -0.00418   -0.01773
  5 Cu    0.00542    0.00233   -0.00719
  6 Cu    0.00241   -0.00498   -0.01459
  7 Cu   -0.00125   -0.00328    0.00342
  8 Cu    0.00087    0.00047    0.00175
  9 Cu    0.00182    0.00071    0.00710
 10 Cu    0.00058   -0.00069   -0.00012
 11 Cu   -0.00166    0.00159    0.00451
 12 Cu   -0.00125   -0.00016    0.00174
 13 Cu   -0.00032    0.00102    0.00255
 14 Cu    0.00098    0.00270    0.00313
 15 Cu    0.00092   -0.00070    0.00129
 16 Cu    0.00029   -0.00008    0.04604
 17 Cu    0.00219    0.00242    0.03952
 18 Cu    0.00004    0.00359    0.04021
 19 Cu   -0.00176    0.00271    0.04493
 20 Cu   -0.00002   -0.00971    0.00259
 21 Cu    0.00789    0.00307    0.00195
 22 Cu   -0.00583    0.00619    0.00132
 23 Cu   -0.00021   -0.00054    0.00625
 24 Cu   -0.00066    0.00004    0.00301
 25 Cu    0.00124    0.00017   -0.00048
 26 Cu    0.00001   -0.00066    0.00295
 27 Cu   -0.00040   -0.00188    0.00393
 28 Cu   -0.00066   -0.00066    0.00690
 29 Cu    0.00133    0.00004    0.00247
 30 Cu    0.00020    0.00083    0.04660
 31 Cu   -0.00256    0.00103    0.04302
 32 Cu    0.00028   -0.00297    0.00159
 33 Cu   -0.00476   -0.00286   -0.02836
 34 Cu    0.00001    0.00110    0.00241
 35 Cu   -0.00011   -0.00088    0.00137
 36 Cu   -0.00298    0.00019    0.00194
 37 Cu   -0.00050   -0.00120    0.00628
 38 Cu    0.00073    0.00352    0.04440
 39 Cu    0.00065    0.00195    0.04678
 40 Cu   -0.00489    0.00064   -0.00733
 41 Cu    0.00863    0.00373   -0.01061
 42 Cu    0.00090    0.00224   -0.01412
 43 Cu    0.00006   -0.00070    0.00090
 44 Cu    0.00038   -0.00015    0.00249
 45 Cu    0.00194    0.00106    0.00663
 46 Cu   -0.00077    0.00206    0.00369
 47 Cu   -0.00022    0.00050    0.00581
 48 H    -0.02681    0.00556    0.00737
 49 H    -0.00916    0.01253   -0.01022
 50 H     0.00819   -0.02586   -0.01423
 51 H     0.01261   -0.01021    0.02377
 52 H     0.02350    0.01666    0.08181
 53 H    -0.00185    0.02108   -0.01425
 54 H    -0.01645    0.00601   -0.02731
 55 H     0.01154   -0.03009   -0.00605
 56 H     0.00918   -0.02720    0.06823
 57 H    -0.01156    0.03604    0.00261
 58 H    -0.01912   -0.00172   -0.00169
 59 H     0.02208    0.03354    0.00572
 60 H     0.01021    0.01671   -0.00578
 61 H     0.00503    0.00985   -0.00002
 62 H     0.00330    0.01709    0.00000
 63 H     0.02876    0.07612    0.02630
 64 H    -0.02118    0.05308   -0.01445
 65 O    -0.01042    0.00082    0.01375
 66 O     0.01338   -0.00779    0.01828
 67 O    -0.00122    0.02353    0.00018
 68 O     0.01976   -0.04462    0.02581
 69 O     0.04507   -0.03420   -0.01064
 70 O    -0.01475   -0.00346    0.01394
 71 O    -0.01280   -0.01141   -0.01038
 72 O    -0.00323   -0.09836   -0.03697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165533    1.480744   14.199215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448199    3.702125   14.193258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736196    1.481468   14.203035    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023461    3.701729   14.199246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306729    4.438610   16.316002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022031    2.219620   16.324012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735185    4.441707   16.286881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451571    2.219955   16.310970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734313    5.932254   14.197411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022428    8.156773   14.202584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305142    5.928361   14.208013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588177    8.156471   14.201563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594644    6.670144   16.307494    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306030    8.901186   16.313957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018294    6.670979   16.304867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304027    1.478559   14.202160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589101    3.704002   14.198651    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165598    4.442731   16.296959    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591253    2.218712   16.307754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165314    5.931356   14.199328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450117    8.156636   14.196892    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734631    8.897568   16.298949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448995    6.670523   16.307162    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165691    8.898188   16.295766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157279    1.283694   20.062326    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110920    2.156943   18.977193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852750    2.161838   20.660472    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827550    4.285722   19.872328    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961108    4.148062   18.761792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612357    3.589935   20.068601    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961446    4.645737   18.965600    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404412    1.338804   20.607179    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422589    3.033124   20.474760    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492643    5.932613   20.724458    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830624    6.710599   20.957550    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799548    8.888106   20.042875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992695    8.944583   18.996570    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691173    7.987012   20.410430    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013168    8.670776   18.974069    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703219    5.785495   20.404635    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631772    7.357885   20.532756    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291573    2.139429   19.962166    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841976    4.231344   19.757366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111317    8.860245   19.948951    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862898    2.208535   20.995579    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125412    6.798612   21.064398    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825343    8.936031   19.981446    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128097    4.449264   19.930838    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141133    6.563328   20.845838    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:36  -5.28   +inf  -266.936321    2             
iter:   2  04:03:38  -4.90  -3.45  -266.936003    2             
iter:   3  04:04:41  -5.79  -3.55  -266.933266    2             
iter:   4  04:05:44  -7.05  -4.59  -266.933282    2             
iter:   5  04:06:47  -7.52  -4.76  -266.933313    2             

Converged after 5 iterations.

Dipole moment: (22.119070, 2.916777, 0.119761) |e|*Ang

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

Kinetic:       -620.415931
Potential:     +464.958725
External:        +0.000000
XC:            -122.129714
Entropy (-ST):   -0.553720
Local:          +10.930468
--------------------------
Free energy:   -267.210173
Extrapolated:  -266.933313

Fermi level: -2.22266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46750    0.23011
  0   295     -2.43408    0.22307
  0   296     -2.40972    0.21663
  0   297     -2.26053    0.14839

  1   294     -2.52187    0.23805
  1   295     -2.50741    0.23630
  1   296     -2.45975    0.22864
  1   297     -2.36086    0.19983


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00205    0.04284
  1 Cu    0.00287    0.00106    0.04303
  2 Cu    0.00047   -0.00216    0.04397
  3 Cu    0.00108    0.00230    0.04576
  4 Cu    0.00594   -0.00400   -0.01735
  5 Cu    0.00561    0.00221   -0.00710
  6 Cu    0.00205   -0.00491   -0.01420
  7 Cu   -0.00151   -0.00343    0.00342
  8 Cu    0.00096    0.00049    0.00198
  9 Cu    0.00140    0.00015    0.00605
 10 Cu    0.00040   -0.00073   -0.00017
 11 Cu   -0.00147    0.00091    0.00342
 12 Cu   -0.00089   -0.00074    0.00091
 13 Cu   -0.00036    0.00021    0.00181
 14 Cu    0.00070    0.00189    0.00262
 15 Cu    0.00055   -0.00139    0.00084
 16 Cu    0.00007    0.00017    0.04603
 17 Cu    0.00221    0.00262    0.03920
 18 Cu    0.00002    0.00382    0.04022
 19 Cu   -0.00201    0.00287    0.04473
 20 Cu   -0.00033   -0.00962    0.00236
 21 Cu    0.00741    0.00313    0.00206
 22 Cu   -0.00571    0.00624    0.00129
 23 Cu   -0.00043   -0.00019    0.00473
 24 Cu   -0.00079    0.00048    0.00251
 25 Cu    0.00115    0.00011   -0.00102
 26 Cu    0.00021   -0.00002    0.00287
 27 Cu   -0.00019   -0.00107    0.00251
 28 Cu   -0.00040    0.00006    0.00527
 29 Cu    0.00128    0.00084    0.00146
 30 Cu    0.00004    0.00060    0.04642
 31 Cu   -0.00253    0.00087    0.04307
 32 Cu    0.00036   -0.00305    0.00165
 33 Cu   -0.00427   -0.00277   -0.02782
 34 Cu    0.00001    0.00105    0.00252
 35 Cu    0.00002   -0.00130    0.00119
 36 Cu   -0.00290   -0.00051    0.00076
 37 Cu   -0.00021   -0.00177    0.00479
 38 Cu    0.00097    0.00376    0.04442
 39 Cu    0.00087    0.00210    0.04659
 40 Cu   -0.00451    0.00067   -0.00746
 41 Cu    0.00857    0.00356   -0.01060
 42 Cu    0.00131    0.00229   -0.01387
 43 Cu    0.00031   -0.00070    0.00039
 44 Cu    0.00042    0.00030    0.00204
 45 Cu    0.00147    0.00161    0.00531
 46 Cu   -0.00102    0.00272    0.00278
 47 Cu   -0.00007    0.00114    0.00474
 48 H    -0.02871    0.00981    0.00712
 49 H    -0.00884    0.01245   -0.01029
 50 H     0.00714   -0.02370   -0.01370
 51 H     0.01663   -0.01016    0.02368
 52 H     0.02410    0.01678    0.09159
 53 H     0.00079    0.02510   -0.01430
 54 H    -0.01573    0.00531   -0.02422
 55 H     0.01152   -0.02637   -0.00487
 56 H     0.00999   -0.02749    0.06541
 57 H    -0.01055    0.03557    0.00293
 58 H    -0.01992   -0.00298   -0.00217
 59 H     0.02775    0.03289    0.00567
 60 H     0.00942    0.01625   -0.00424
 61 H     0.00422    0.00786    0.00102
 62 H     0.00349    0.01720    0.00062
 63 H     0.02832    0.07154    0.02522
 64 H    -0.01785    0.04492   -0.01248
 65 O    -0.00560   -0.00694    0.01767
 66 O     0.00565   -0.00822   -0.00179
 67 O     0.00083    0.02677   -0.00161
 68 O     0.02219   -0.05413    0.02787
 69 O     0.06019   -0.04358   -0.01395
 70 O    -0.02935   -0.00302    0.01659
 71 O    -0.01788   -0.02142   -0.00860
 72 O    -0.00869   -0.12212   -0.04287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165564    1.480752   14.199209    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448286    3.702162   14.193393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736211    1.481457   14.202988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023396    3.701786   14.199352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306723    4.438613   16.315955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022040    2.219644   16.323962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735205    4.441747   16.287233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451620    2.219948   16.310937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734317    5.932190   14.197534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022411    8.156759   14.202596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305165    5.928366   14.207956    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588179    8.156448   14.201567    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594664    6.670096   16.307496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306033    8.901148   16.313988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018329    6.670936   16.304846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304036    1.478579   14.202155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589125    3.703989   14.198644    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165597    4.442734   16.296965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591270    2.218685   16.307783    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165333    5.931338   14.199304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450134    8.156607   14.196896    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734676    8.897570   16.298981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449018    6.670529   16.307176    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165706    8.898177   16.295776    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157315    1.283544   20.062491    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110844    2.157025   18.977479    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852733    2.161694   20.660552    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827817    4.285589   19.872566    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960783    4.148512   18.761603    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612343    3.590035   20.068422    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961216    4.645932   18.965343    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404583    1.338578   20.607246    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422429    3.033320   20.474701    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492550    5.932718   20.724478    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830513    6.710460   20.957622    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799644    8.888210   20.043028    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992887    8.944631   18.996704    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691192    7.986913   20.410454    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013118    8.670601   18.974032    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703315    5.785794   20.404578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631720    7.358098   20.532719    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291777    2.139462   19.962484    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842256    4.231097   19.757202    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111251    8.860171   19.948905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862873    2.208522   20.995443    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125594    6.798366   21.064412    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825390    8.935602   19.981687    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128072    4.449287   19.930652    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141242    6.562658   20.845498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:37  -5.47   +inf  -266.934817    2             
iter:   2  04:12:40  -5.22  -3.60  -266.934757    2             
iter:   3  04:13:43  -6.08  -3.71  -266.933413    2             
iter:   4  04:14:46  -6.88  -4.52  -266.933418    2             
iter:   5  04:15:49  -7.32  -4.73  -266.933444    2             
iter:   6  04:16:52  -7.87  -4.75  -266.933432    2             

Converged after 6 iterations.

Dipole moment: (22.114690, 2.954847, 0.120059) |e|*Ang

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

Kinetic:       -620.470712
Potential:     +465.004256
External:        +0.000000
XC:            -122.126390
Entropy (-ST):   -0.553733
Local:          +10.936281
--------------------------
Free energy:   -267.210299
Extrapolated:  -266.933432

Fermi level: -2.22292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46776    0.23011
  0   295     -2.43436    0.22307
  0   296     -2.40998    0.21663
  0   297     -2.26080    0.14839

  1   294     -2.52215    0.23806
  1   295     -2.50770    0.23630
  1   296     -2.46002    0.22865
  1   297     -2.36094    0.19976


No gap

Forces in eV/Ang:
  0 Cu    0.00085   -0.00230    0.04168
  1 Cu    0.00304    0.00127    0.04174
  2 Cu    0.00031   -0.00236    0.04270
  3 Cu    0.00099    0.00252    0.04441
  4 Cu    0.00603   -0.00331   -0.01830
  5 Cu    0.00545    0.00205   -0.00820
  6 Cu    0.00199   -0.00446   -0.01504
  7 Cu   -0.00123   -0.00361    0.00232
  8 Cu    0.00059    0.00041    0.00192
  9 Cu    0.00089    0.00054    0.00511
 10 Cu    0.00047   -0.00081   -0.00025
 11 Cu   -0.00094    0.00118    0.00239
 12 Cu    0.00026   -0.00076   -0.00010
 13 Cu    0.00036   -0.00092    0.00187
 14 Cu    0.00031    0.00209   -0.00039
 15 Cu   -0.00001   -0.00209    0.00069
 16 Cu    0.00009    0.00031    0.04478
 17 Cu    0.00214    0.00246    0.03798
 18 Cu    0.00006    0.00403    0.03915
 19 Cu   -0.00193    0.00269    0.04374
 20 Cu   -0.00041   -0.00985    0.00138
 21 Cu    0.00726    0.00320    0.00129
 22 Cu   -0.00573    0.00622    0.00025
 23 Cu   -0.00045    0.00017    0.00378
 24 Cu   -0.00047    0.00002    0.00227
 25 Cu    0.00120    0.00015   -0.00132
 26 Cu    0.00017   -0.00016    0.00287
 27 Cu   -0.00001   -0.00065    0.00234
 28 Cu   -0.00022    0.00004    0.00623
 29 Cu    0.00166    0.00189    0.00079
 30 Cu    0.00013    0.00041    0.04521
 31 Cu   -0.00261    0.00103    0.04162
 32 Cu    0.00027   -0.00316    0.00078
 33 Cu   -0.00425   -0.00227   -0.02862
 34 Cu    0.00031    0.00089    0.00237
 35 Cu    0.00002   -0.00098    0.00080
 36 Cu   -0.00353   -0.00033    0.00006
 37 Cu   -0.00033   -0.00202    0.00536
 38 Cu    0.00091    0.00392    0.04313
 39 Cu    0.00085    0.00191    0.04558
 40 Cu   -0.00451    0.00036   -0.00843
 41 Cu    0.00868    0.00291   -0.01140
 42 Cu    0.00151    0.00235   -0.01460
 43 Cu    0.00032   -0.00066    0.00015
 44 Cu    0.00026   -0.00020    0.00206
 45 Cu    0.00157    0.00132    0.00617
 46 Cu   -0.00156    0.00333    0.00221
 47 Cu   -0.00028    0.00088    0.00536
 48 H    -0.02938    0.01180    0.00603
 49 H    -0.00731    0.01145   -0.00711
 50 H     0.00792   -0.02189   -0.01425
 51 H     0.01774   -0.01000    0.02260
 52 H     0.02661    0.01378    0.08873
 53 H     0.00020    0.02296   -0.01388
 54 H    -0.01383    0.00331   -0.01844
 55 H     0.01069   -0.02344   -0.00449
 56 H     0.01244   -0.03144    0.06336
 57 H    -0.00424    0.02217   -0.00235
 58 H    -0.01090   -0.00225   -0.00182
 59 H     0.02602    0.03154    0.00497
 60 H     0.00753    0.01544    0.00047
 61 H     0.00413    0.00799    0.00079
 62 H     0.00354    0.01799    0.00112
 63 H     0.01358    0.04355    0.00984
 64 H    -0.00402    0.02292   -0.00394
 65 O    -0.00430   -0.01383    0.01472
 66 O    -0.00159   -0.00864   -0.00624
 67 O     0.00032    0.02718   -0.00318
 68 O     0.01767   -0.05488    0.02574
 69 O     0.04464   -0.02749   -0.01026
 70 O    -0.02925   -0.00241    0.01035
 71 O    -0.01656   -0.02175   -0.01678
 72 O    -0.00905   -0.06501   -0.03353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |    HH O   H   O    H  |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |   OCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
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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     1.165603    1.480763   14.199208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448387    3.702205   14.193556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736229    1.481441   14.202934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023321    3.701853   14.199477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306724    4.438613   16.315891    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022056    2.219663   16.323905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735227    4.441793   16.287641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451674    2.219931   16.310899    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734323    5.932115   14.197679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022391    8.156741   14.202613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305195    5.928370   14.207886    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588184    8.156422   14.201577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594691    6.670044   16.307497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306038    8.901106   16.314034    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018375    6.670895   16.304819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304047    1.478604   14.202155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589156    3.703973   14.198639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165592    4.442734   16.296969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591291    2.218645   16.307822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165358    5.931314   14.199277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450156    8.156570   14.196904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734733    8.897573   16.299027    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449042    6.670545   16.307192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165724    8.898167   16.295794    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157319    1.283424   20.062687    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110748    2.157124   18.977806    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852697    2.161540   20.660654    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828187    4.285423   19.872868    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960381    4.149073   18.761548    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612372    3.590234   20.068186    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960938    4.646171   18.965036    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404800    1.338341   20.607339    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422240    3.033558   20.474588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492413    5.932910   20.724528    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830310    6.710288   20.957701    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799877    8.888333   20.043208    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993128    8.944686   18.996869    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691193    7.986765   20.410496    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013056    8.670383   18.973992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703498    5.786257   20.404562    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631649    7.358376   20.532668    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292083    2.139411   19.962918    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842510    4.230795   19.756767    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111189    8.860110   19.948826    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862855    2.208411   20.995290    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125951    6.797972   21.064396    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825302    8.935081   19.982001    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127990    4.449215   19.930418    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141305    6.561633   20.845010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:39  -5.82   +inf  -266.933614    2             
iter:   2  04:21:42  -7.04  -4.33  -266.933542    2             
iter:   3  04:22:45  -7.27  -4.33  -266.933545    2             
iter:   4  04:23:48  -6.34  -4.50  -266.933538    2             
iter:   5  04:24:51  -7.09  -4.65  -266.933510    2             
iter:   6  04:25:54  -7.29  -4.89  -266.933506    2             
iter:   7  04:26:57  -7.73  -4.91  -266.933500    2             

Converged after 7 iterations.

Dipole moment: (22.105647, 2.998751, 0.121426) |e|*Ang

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

Kinetic:       -620.293292
Potential:     +464.850559
External:        +0.000000
XC:            -122.152948
Entropy (-ST):   -0.553755
Local:          +10.939059
--------------------------
Free energy:   -267.210377
Extrapolated:  -266.933500

Fermi level: -2.22192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46686    0.23013
  0   295     -2.43340    0.22308
  0   296     -2.40899    0.21664
  0   297     -2.25981    0.14841

  1   294     -2.52114    0.23806
  1   295     -2.50660    0.23629
  1   296     -2.45900    0.22864
  1   297     -2.36004    0.19980


No gap

Forces in eV/Ang:
  0 Cu    0.00066   -0.00148    0.04129
  1 Cu    0.00307    0.00137    0.04137
  2 Cu    0.00034   -0.00169    0.04296
  3 Cu    0.00078    0.00261    0.04424
  4 Cu    0.00588   -0.00393   -0.01827
  5 Cu    0.00494    0.00233   -0.00789
  6 Cu    0.00244   -0.00480   -0.01498
  7 Cu   -0.00086   -0.00328    0.00289
  8 Cu    0.00041   -0.00035    0.00017
  9 Cu    0.00082    0.00021    0.00415
 10 Cu    0.00081   -0.00106   -0.00100
 11 Cu   -0.00031    0.00098    0.00209
 12 Cu   -0.00045    0.00025   -0.00233
 13 Cu    0.00018   -0.00002   -0.00132
 14 Cu    0.00081    0.00298   -0.00470
 15 Cu    0.00076   -0.00114   -0.00245
 16 Cu    0.00065   -0.00026    0.04454
 17 Cu    0.00231    0.00205    0.03820
 18 Cu   -0.00006    0.00320    0.03872
 19 Cu   -0.00162    0.00250    0.04335
 20 Cu    0.00030   -0.00936    0.00214
 21 Cu    0.00789    0.00282    0.00162
 22 Cu   -0.00562    0.00589   -0.00009
 23 Cu    0.00009    0.00087    0.00386
 24 Cu    0.00024    0.00002    0.00189
 25 Cu    0.00117    0.00060   -0.00085
 26 Cu   -0.00015   -0.00006    0.00202
 27 Cu   -0.00059   -0.00139   -0.00068
 28 Cu   -0.00043   -0.00098    0.00232
 29 Cu    0.00182    0.00090   -0.00185
 30 Cu    0.00028    0.00112    0.04538
 31 Cu   -0.00244    0.00139    0.04184
 32 Cu    0.00046   -0.00295    0.00124
 33 Cu   -0.00452   -0.00269   -0.02899
 34 Cu    0.00012    0.00015    0.00099
 35 Cu   -0.00055   -0.00073   -0.00018
 36 Cu   -0.00320    0.00069   -0.00227
 37 Cu   -0.00095   -0.00110    0.00179
 38 Cu    0.00047    0.00329    0.04307
 39 Cu    0.00038    0.00175    0.04539
 40 Cu   -0.00514    0.00086   -0.00794
 41 Cu    0.00857    0.00348   -0.01054
 42 Cu    0.00082    0.00191   -0.01458
 43 Cu   -0.00022    0.00003   -0.00000
 44 Cu    0.00001   -0.00002    0.00135
 45 Cu    0.00197    0.00057    0.00222
 46 Cu   -0.00119    0.00224   -0.00031
 47 Cu   -0.00044   -0.00036    0.00117
 48 H    -0.02697    0.00923    0.00552
 49 H    -0.00510    0.01064   -0.00030
 50 H     0.01035   -0.02046   -0.01508
 51 H     0.01653   -0.00970    0.02078
 52 H     0.03036    0.00977    0.06956
 53 H    -0.00433    0.01446   -0.01264
 54 H    -0.01192    0.00120   -0.01196
 55 H     0.00905   -0.02206   -0.00456
 56 H     0.01593   -0.03718    0.06237
 57 H     0.00621   -0.00183   -0.01197
 58 H     0.00726   -0.00195   -0.00048
 59 H     0.01496    0.02934    0.00455
 60 H     0.00498    0.01417    0.00762
 61 H     0.00581    0.00995   -0.00077
 62 H     0.00355    0.01834    0.00102
 63 H    -0.01122   -0.00212   -0.01646
 64 H     0.01540   -0.00886    0.00807
 65 O    -0.01048   -0.01164    0.00697
 66 O    -0.00684   -0.00643    0.01677
 67 O    -0.00108    0.02385   -0.00036
 68 O     0.01237   -0.04872    0.02483
 69 O     0.01071    0.00065   -0.00147
 70 O    -0.01426   -0.00116    0.00122
 71 O    -0.01045   -0.01085   -0.02535
 72 O    -0.00225    0.02636   -0.01437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165651    1.480774   14.199202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448506    3.702253   14.193751    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736254    1.481419   14.202865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023238    3.701932   14.199625    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306732    4.438615   16.315794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022080    2.219679   16.323817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735256    4.441852   16.288092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451743    2.219906   16.310834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734333    5.932031   14.197856    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022373    8.156718   14.202635    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305235    5.928376   14.207802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588189    8.156393   14.201588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594722    6.669980   16.307476    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306047    8.901052   16.314073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018439    6.670850   16.304769    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304060    1.478632   14.202154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589190    3.703953   14.198631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165582    4.442738   16.296956    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591314    2.218596   16.307852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165385    5.931287   14.199243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450182    8.156525   14.196914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734807    8.897574   16.299066    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449068    6.670567   16.307199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165746    8.898148   16.295797    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157296    1.283326   20.062920    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110641    2.157240   18.978235    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852647    2.161380   20.660784    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828684    4.285212   19.873242    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959898    4.149755   18.761545    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612431    3.590507   20.067884    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960605    4.646458   18.964706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405068    1.338098   20.607466    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422034    3.033822   20.474395    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492282    5.933062   20.724558    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830100    6.710071   20.957799    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800217    8.888469   20.043423    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993419    8.944740   18.997122    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691183    7.986562   20.410553    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012978    8.670106   18.973945    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703638    5.786644   20.404426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631678    7.358534   20.532676    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292486    2.139264   19.963457    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842695    4.230436   19.756118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111125    8.860044   19.948720    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862809    2.208210   20.995106    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126319    6.797562   21.064399    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825132    8.934443   19.982353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127874    4.449088   19.930065    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141350    6.560722   20.844448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:01  -5.45   +inf  -266.934582    3             
iter:   2  04:31:04  -5.51  -3.71  -266.933936    3             
iter:   3  04:32:07  -6.30  -3.82  -266.933531    2             
iter:   4  04:33:10  -6.62  -4.34  -266.933470    3             
iter:   5  04:34:12  -6.76  -4.58  -266.933396    2             
iter:   6  04:35:15  -7.27  -4.54  -266.933393    2             
iter:   7  04:36:18  -6.98  -4.83  -266.933430    2             
iter:   8  04:37:21  -8.13  -4.91  -266.933436    1             

Converged after 8 iterations.

Dipole moment: (22.099193, 3.053429, 0.120853) |e|*Ang

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

Kinetic:       -620.340733
Potential:     +464.906113
External:        +0.000000
XC:            -122.162887
Entropy (-ST):   -0.553710
Local:          +10.940926
--------------------------
Free energy:   -267.210290
Extrapolated:  -266.933436

Fermi level: -2.22187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46668    0.23011
  0   295     -2.43331    0.22307
  0   296     -2.40893    0.21663
  0   297     -2.25973    0.14838

  1   294     -2.52107    0.23805
  1   295     -2.50660    0.23630
  1   296     -2.45894    0.22864
  1   297     -2.36003    0.19981


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00203    0.04334
  1 Cu    0.00333    0.00098    0.04351
  2 Cu   -0.00007   -0.00208    0.04412
  3 Cu    0.00086    0.00223    0.04600
  4 Cu    0.00623   -0.00304   -0.01701
  5 Cu    0.00544    0.00194   -0.00789
  6 Cu    0.00161   -0.00442   -0.01389
  7 Cu   -0.00088   -0.00372    0.00256
  8 Cu    0.00024    0.00061    0.00171
  9 Cu    0.00002    0.00048    0.00401
 10 Cu    0.00053   -0.00055   -0.00025
 11 Cu   -0.00007    0.00091    0.00136
 12 Cu    0.00052   -0.00040    0.00149
 13 Cu    0.00048   -0.00049    0.00313
 14 Cu    0.00004    0.00243   -0.00283
 15 Cu   -0.00019   -0.00120    0.00146
 16 Cu    0.00004   -0.00002    0.04654
 17 Cu    0.00198    0.00293    0.03958
 18 Cu    0.00019    0.00377    0.04098
 19 Cu   -0.00169    0.00304    0.04557
 20 Cu   -0.00056   -0.00953    0.00180
 21 Cu    0.00702    0.00302    0.00277
 22 Cu   -0.00585    0.00604    0.00107
 23 Cu   -0.00035    0.00064    0.00265
 24 Cu   -0.00016   -0.00036    0.00169
 25 Cu    0.00093   -0.00024   -0.00079
 26 Cu    0.00015   -0.00006    0.00267
 27 Cu   -0.00001   -0.00115    0.00342
 28 Cu   -0.00027   -0.00013    0.00674
 29 Cu    0.00137    0.00124    0.00224
 30 Cu    0.00033    0.00070    0.04678
 31 Cu   -0.00278    0.00060    0.04307
 32 Cu    0.00005   -0.00315    0.00115
 33 Cu   -0.00398   -0.00222   -0.02724
 34 Cu    0.00043    0.00093    0.00193
 35 Cu   -0.00009   -0.00068    0.00097
 36 Cu   -0.00322    0.00008    0.00107
 37 Cu   -0.00045   -0.00077    0.00583
 38 Cu    0.00082    0.00360    0.04468
 39 Cu    0.00078    0.00223    0.04728
 40 Cu   -0.00461    0.00053   -0.00783
 41 Cu    0.00892    0.00258   -0.01014
 42 Cu    0.00199    0.00208   -0.01280
 43 Cu    0.00037   -0.00084    0.00065
 44 Cu    0.00027   -0.00035    0.00193
 45 Cu    0.00132    0.00076    0.00693
 46 Cu   -0.00146    0.00221    0.00339
 47 Cu   -0.00004    0.00035    0.00575
 48 H    -0.02164    0.00241    0.00565
 49 H    -0.00242    0.00969    0.00801
 50 H     0.01319   -0.01975   -0.01566
 51 H     0.01130   -0.00933    0.01848
 52 H     0.03424    0.00553    0.04084
 53 H    -0.01103    0.00241   -0.01101
 54 H    -0.01086   -0.00059   -0.00773
 55 H     0.00627   -0.02307   -0.00549
 56 H     0.01975   -0.04431    0.06200
 57 H     0.01631   -0.02480   -0.02112
 58 H     0.02609   -0.00219    0.00093
 59 H    -0.00166    0.02673    0.00432
 60 H     0.00211    0.01276    0.01432
 61 H     0.00849    0.01317   -0.00316
 62 H     0.00363    0.01858    0.00079
 63 H    -0.03264   -0.04174   -0.03962
 64 H     0.02828   -0.03198    0.01599
 65 O    -0.02159   -0.00354   -0.00491
 66 O    -0.00814   -0.00397    0.04946
 67 O    -0.00314    0.01896    0.00142
 68 O     0.00973   -0.04022    0.02531
 69 O    -0.01925    0.02406    0.00594
 70 O     0.00603    0.00109   -0.00867
 71 O    -0.00359    0.00306   -0.03124
 72 O     0.00821    0.09198    0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165709    1.480790   14.199200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448638    3.702308   14.193979    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736286    1.481392   14.202784    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023150    3.702024   14.199794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306756    4.438614   16.315686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022115    2.219689   16.323728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735286    4.441922   16.288601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451822    2.219872   16.310770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734345    5.931936   14.198061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022355    8.156685   14.202659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305283    5.928379   14.207701    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588198    8.156362   14.201606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594764    6.669905   16.307462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306060    8.900989   16.314137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018521    6.670805   16.304723    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304079    1.478669   14.202156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589233    3.703931   14.198626    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165566    4.442740   16.296951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591344    2.218537   16.307899    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165422    5.931249   14.199207    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450214    8.156468   14.196930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734897    8.897574   16.299129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449096    6.670596   16.307222    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165775    8.898126   16.295816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157283    1.283203   20.063199    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110541    2.157367   18.978839    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852604    2.161218   20.660942    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829283    4.284953   19.873679    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959347    4.150542   18.761381    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612476    3.590775   20.067517    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960219    4.646785   18.964383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405374    1.337842   20.607625    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421834    3.034071   20.474098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492231    5.932999   20.724499    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830019    6.709799   20.957930    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800559    8.888598   20.043676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993749    8.944782   18.997526    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691177    7.986318   20.410609    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012881    8.669758   18.973890    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703575    5.786651   20.403981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631912    7.358385   20.532809    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292921    2.139067   19.964029    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842790    4.230027   19.755464    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111043    8.859931   19.948596    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862709    2.207972   20.994884    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126477    6.797305   21.064478    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825018    8.933684   19.982676    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127770    4.449001   19.929534    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141451    6.560420   20.843931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:23  -5.39   +inf  -266.933880    3             
iter:   2  04:40:26  -5.79  -3.82  -266.933779    3             
iter:   3  04:41:29  -6.44  -3.99  -266.933371    2             
iter:   4  04:42:32  -6.57  -4.32  -266.933347    2             
iter:   5  04:43:35  -6.63  -4.57  -266.933336    2             
iter:   6  04:44:38  -7.52  -4.84  -266.933317    2             

Converged after 6 iterations.

Dipole moment: (22.100461, 3.121212, 0.122748) |e|*Ang

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

Kinetic:       -620.290774
Potential:     +464.873791
External:        +0.000000
XC:            -122.183338
Entropy (-ST):   -0.553761
Local:          +10.943884
--------------------------
Free energy:   -267.210197
Extrapolated:  -266.933317

Fermi level: -2.22124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46611    0.23012
  0   295     -2.43275    0.22309
  0   296     -2.40834    0.21664
  0   297     -2.25914    0.14841

  1   294     -2.52049    0.23806
  1   295     -2.50595    0.23629
  1   296     -2.45834    0.22865
  1   297     -2.35920    0.19973


No gap

Forces in eV/Ang:
  0 Cu    0.00088   -0.00184    0.04116
  1 Cu    0.00338    0.00131    0.04125
  2 Cu   -0.00007   -0.00187    0.04190
  3 Cu    0.00068    0.00253    0.04372
  4 Cu    0.00614   -0.00275   -0.01827
  5 Cu    0.00523    0.00208   -0.00933
  6 Cu    0.00163   -0.00434   -0.01524
  7 Cu   -0.00068   -0.00355    0.00123
  8 Cu   -0.00027    0.00033    0.00182
  9 Cu   -0.00087   -0.00011    0.00184
 10 Cu    0.00056   -0.00070    0.00006
 11 Cu    0.00083    0.00008   -0.00025
 12 Cu    0.00142   -0.00080   -0.00233
 13 Cu    0.00146   -0.00223   -0.00029
 14 Cu    0.00022    0.00199   -0.01163
 15 Cu   -0.00105   -0.00282   -0.00230
 16 Cu    0.00022   -0.00031    0.04409
 17 Cu    0.00210    0.00263    0.03717
 18 Cu    0.00005    0.00354    0.03876
 19 Cu   -0.00169    0.00275    0.04333
 20 Cu   -0.00043   -0.00937    0.00046
 21 Cu    0.00677    0.00271    0.00154
 22 Cu   -0.00567    0.00573   -0.00072
 23 Cu   -0.00031    0.00153    0.00089
 24 Cu    0.00032   -0.00002    0.00182
 25 Cu    0.00090   -0.00005   -0.00035
 26 Cu    0.00010    0.00047    0.00299
 27 Cu   -0.00023    0.00044   -0.00024
 28 Cu    0.00028    0.00051    0.00355
 29 Cu    0.00199    0.00293   -0.00152
 30 Cu    0.00048    0.00093    0.04466
 31 Cu   -0.00264    0.00093    0.04078
 32 Cu    0.00016   -0.00277   -0.00007
 33 Cu   -0.00384   -0.00211   -0.02863
 34 Cu    0.00056    0.00048    0.00213
 35 Cu   -0.00034   -0.00085    0.00079
 36 Cu   -0.00414   -0.00016   -0.00424
 37 Cu   -0.00093   -0.00176    0.00208
 38 Cu    0.00080    0.00331    0.04227
 39 Cu    0.00066    0.00192    0.04511
 40 Cu   -0.00466    0.00059   -0.00918
 41 Cu    0.00885    0.00234   -0.01116
 42 Cu    0.00214    0.00171   -0.01398
 43 Cu    0.00010   -0.00042    0.00063
 44 Cu   -0.00001    0.00007    0.00204
 45 Cu    0.00112    0.00085    0.00303
 46 Cu   -0.00224    0.00361   -0.00086
 47 Cu   -0.00068    0.00052    0.00287
 48 H    -0.01562   -0.00581    0.00625
 49 H    -0.00075    0.00869    0.01209
 50 H     0.01461   -0.01992   -0.01540
 51 H    -0.00028   -0.00897    0.01688
 52 H     0.03671    0.00305    0.01453
 53 H    -0.01685   -0.00768   -0.01024
 54 H    -0.01186   -0.00050   -0.01056
 55 H     0.00320   -0.02590   -0.00680
 56 H     0.02327   -0.05246    0.06206
 57 H     0.01946   -0.03176   -0.02406
 58 H     0.03423   -0.00222    0.00157
 59 H    -0.01590    0.02411    0.00404
 60 H     0.00078    0.01116    0.01493
 61 H     0.01049    0.01640   -0.00548
 62 H     0.00358    0.01832    0.00053
 63 H    -0.03576   -0.04752   -0.04472
 64 H     0.02486   -0.02813    0.01372
 65 O    -0.03221    0.00511   -0.01156
 66 O    -0.00849    0.00013    0.07927
 67 O    -0.00451    0.01476    0.00391
 68 O     0.01131   -0.03512    0.02684
 69 O    -0.03024    0.02982    0.00850
 70 O     0.01915    0.00356   -0.01212
 71 O    -0.00117    0.01216   -0.02785
 72 O     0.01474    0.10063    0.00992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165775    1.480810   14.199206    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448778    3.702366   14.194230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736325    1.481358   14.202692    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023063    3.702123   14.199971    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306807    4.438607   16.315535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022172    2.219674   16.323610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735320    4.442001   16.289094    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451906    2.219813   16.310674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734360    5.931837   14.198282    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022340    8.156643   14.202688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305343    5.928379   14.207585    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588212    8.156332   14.201634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594815    6.669829   16.307423    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306084    8.900922   16.314202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018630    6.670774   16.304652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304104    1.478712   14.202166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589284    3.703904   14.198625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165535    4.442739   16.296910    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591378    2.218458   16.307934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165466    5.931203   14.199169    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450252    8.156399   14.196953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735005    8.897573   16.299188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449116    6.670646   16.307230    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165809    8.898100   16.295828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157333    1.282978   20.063539    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110466    2.157496   18.979683    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852575    2.161054   20.661142    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829898    4.284640   19.874173    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958731    4.151426   18.760797    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612459    3.590950   20.067084    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959763    4.647163   18.964043    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405701    1.337549   20.607809    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421663    3.034248   20.473667    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492297    5.932626   20.724314    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830151    6.709461   20.958104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800781    8.888695   20.043971    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994112    8.944795   18.998111    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691190    7.986047   20.410643    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012763    8.669321   18.973823    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703250    5.786169   20.403130    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632351    7.357911   20.533068    ( 0.0000,  0.0000,  0.0000)
  65 O      7.293306    2.138887   19.964583    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842775    4.229597   19.755050    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110928    8.859720   19.948470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862558    2.207743   20.994626    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126295    6.797270   21.064669    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825082    8.932800   19.982938    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127700    4.449039   19.928829    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141673    6.560889   20.843521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:34  -5.26   +inf  -266.935608    2             
iter:   2  04:52:37  -5.15  -3.57  -266.934539    2             
iter:   3  04:53:39  -6.06  -3.63  -266.933398    2             
iter:   4  04:54:42  -5.81  -4.42  -266.933389    2             
iter:   5  04:55:45  -7.24  -4.56  -266.933321    2             
iter:   6  04:56:48  -6.59  -4.60  -266.933315    2             
iter:   7  04:57:51  -7.57  -4.97  -266.933324    2             

Converged after 7 iterations.

Dipole moment: (22.111635, 3.206781, 0.123073) |e|*Ang

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

Kinetic:       -620.185818
Potential:     +464.792076
External:        +0.000000
XC:            -122.200275
Entropy (-ST):   -0.553743
Local:          +10.937565
--------------------------
Free energy:   -267.210196
Extrapolated:  -266.933324

Fermi level: -2.22055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46542    0.23012
  0   295     -2.43205    0.22309
  0   296     -2.40761    0.21663
  0   297     -2.25843    0.14839

  1   294     -2.51976    0.23805
  1   295     -2.50521    0.23629
  1   296     -2.45761    0.22864
  1   297     -2.35870    0.19981


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00168    0.04150
  1 Cu    0.00286    0.00149    0.04168
  2 Cu    0.00062   -0.00184    0.04345
  3 Cu    0.00104    0.00274    0.04476
  4 Cu    0.00570   -0.00335   -0.01696
  5 Cu    0.00486    0.00211   -0.00731
  6 Cu    0.00201   -0.00432   -0.01359
  7 Cu   -0.00069   -0.00346    0.00348
  8 Cu   -0.00001   -0.00089    0.00084
  9 Cu   -0.00071   -0.00119    0.00168
 10 Cu    0.00066   -0.00096    0.00075
 11 Cu    0.00109   -0.00082    0.00037
 12 Cu   -0.00075   -0.00017    0.00109
 13 Cu   -0.00015   -0.00002    0.00064
 14 Cu    0.00076    0.00165   -0.00698
 15 Cu    0.00042   -0.00099   -0.00081
 16 Cu    0.00053   -0.00004    0.04497
 17 Cu    0.00227    0.00178    0.03866
 18 Cu    0.00003    0.00331    0.03934
 19 Cu   -0.00176    0.00236    0.04362
 20 Cu    0.00027   -0.00916    0.00231
 21 Cu    0.00735    0.00262    0.00239
 22 Cu   -0.00537    0.00555   -0.00037
 23 Cu    0.00020    0.00221    0.00141
 24 Cu    0.00095    0.00074    0.00199
 25 Cu    0.00086    0.00052    0.00033
 26 Cu    0.00004    0.00121    0.00249
 27 Cu   -0.00072   -0.00034    0.00029
 28 Cu    0.00041   -0.00003    0.00138
 29 Cu    0.00162    0.00073    0.00061
 30 Cu   -0.00006    0.00096    0.04575
 31 Cu   -0.00248    0.00166    0.04256
 32 Cu    0.00062   -0.00286    0.00244
 33 Cu   -0.00375   -0.00220   -0.02740
 34 Cu    0.00016   -0.00069    0.00164
 35 Cu   -0.00075   -0.00106    0.00012
 36 Cu   -0.00226   -0.00002   -0.00145
 37 Cu   -0.00084   -0.00080    0.00136
 38 Cu    0.00051    0.00348    0.04377
 39 Cu    0.00057    0.00164    0.04584
 40 Cu   -0.00503    0.00084   -0.00746
 41 Cu    0.00854    0.00281   -0.00942
 42 Cu    0.00128    0.00149   -0.01338
 43 Cu   -0.00037    0.00045    0.00063
 44 Cu   -0.00035    0.00109    0.00196
 45 Cu    0.00090    0.00117    0.00129
 46 Cu   -0.00136    0.00172    0.00115
 47 Cu   -0.00050    0.00011    0.00120
 48 H    -0.01200   -0.01021    0.00542
 49 H    -0.00091    0.00785    0.00463
 50 H     0.01578   -0.01877   -0.01545
 51 H    -0.01733   -0.00659    0.01558
 52 H     0.03776   -0.00001    0.01245
 53 H    -0.01882   -0.01108   -0.00948
 54 H    -0.01167    0.00023   -0.01884
 55 H    -0.00195   -0.02988   -0.00984
 56 H     0.02718   -0.06116    0.06345
 57 H     0.01288   -0.01525   -0.01727
 58 H     0.02557   -0.00097    0.00041
 59 H    -0.02137    0.02158    0.00190
 60 H     0.00007    0.00965    0.00550
 61 H     0.01064    0.01878   -0.00604
 62 H     0.00401    0.01894    0.00020
 63 H    -0.01413   -0.00912   -0.02179
 64 H     0.00237    0.00591    0.00012
 65 O    -0.03785    0.01424   -0.00480
 66 O     0.01630    0.00366    0.08951
 67 O    -0.00332    0.01325    0.00764
 68 O     0.00962   -0.01437    0.02679
 69 O    -0.01487    0.01297    0.00204
 70 O     0.02636    0.01275   -0.00309
 71 O     0.00629    0.01993   -0.01714
 72 O     0.01393    0.01957    0.00768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165856    1.480822   14.199210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448927    3.702415   14.194505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736376    1.481310   14.202592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022984    3.702221   14.200165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306869    4.438598   16.315370    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022240    2.219653   16.323467    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735367    4.442086   16.289606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452013    2.219742   16.310558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734384    5.931742   14.198530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022338    8.156595   14.202724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305416    5.928381   14.207456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588230    8.156312   14.201670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594875    6.669744   16.307358    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306124    8.900843   16.314243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018773    6.670738   16.304573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304134    1.478751   14.202179    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589340    3.703868   14.198621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165503    4.442735   16.296858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591418    2.218364   16.307943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165516    5.931155   14.199128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450294    8.156324   14.196986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735135    8.897575   16.299220    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449138    6.670703   16.307244    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165849    8.898067   16.295811    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157504    1.282575   20.063949    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110423    2.157615   18.980753    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852578    2.160896   20.661400    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830339    4.284282   19.874723    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958034    4.152397   18.759646    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612343    3.590967   20.066574    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959219    4.647613   18.963596    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405997    1.337166   20.607994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421566    3.034256   20.473065    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492436    5.932036   20.724047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830456    6.709045   20.958319    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800790    8.888722   20.044294    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994514    8.944754   18.998824    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691229    7.985761   20.410643    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012623    8.668765   18.973735    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702831    5.785482   20.402003    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632804    7.357391   20.533341    ( 0.0000,  0.0000,  0.0000)
  65 O      7.293569    2.138829   19.965189    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842887    4.229178   19.755045    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110783    8.859361   19.948384    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862319    2.207755   20.994314    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125845    6.797329   21.064932    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825452    8.931851   19.983222    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127757    4.449321   19.928021    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142037    6.561447   20.843220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:55  -5.45   +inf  -266.933319    2             
iter:   2  05:01:58  -6.60  -4.15  -266.933270    2             
iter:   3  05:03:01  -6.83  -4.26  -266.933187    2             
iter:   4  05:04:04  -5.74  -4.32  -266.933319    2             
iter:   5  05:05:07  -7.01  -4.44  -266.933230    2             
iter:   6  05:06:10  -6.60  -4.64  -266.933179    2             
iter:   7  05:07:13  -6.96  -4.88  -266.933167    2             
iter:   8  05:08:16  -7.71  -5.05  -266.933149    2             

Converged after 8 iterations.

Dipole moment: (22.128339, 3.312041, 0.123381) |e|*Ang

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

Kinetic:       -620.094222
Potential:     +464.705555
External:        +0.000000
XC:            -122.199755
Entropy (-ST):   -0.553786
Local:          +10.932167
--------------------------
Free energy:   -267.210042
Extrapolated:  -266.933149

Fermi level: -2.22078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46566    0.23012
  0   295     -2.43225    0.22308
  0   296     -2.40788    0.21664
  0   297     -2.25868    0.14840

  1   294     -2.52001    0.23806
  1   295     -2.50547    0.23629
  1   296     -2.45782    0.22864
  1   297     -2.35883    0.19977


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00163    0.04095
  1 Cu    0.00335    0.00130    0.04098
  2 Cu   -0.00008   -0.00180    0.04174
  3 Cu    0.00057    0.00249    0.04338
  4 Cu    0.00604   -0.00284   -0.01762
  5 Cu    0.00514    0.00188   -0.00932
  6 Cu    0.00141   -0.00424   -0.01460
  7 Cu   -0.00053   -0.00371    0.00134
  8 Cu   -0.00038   -0.00019    0.00076
  9 Cu   -0.00152   -0.00076   -0.00018
 10 Cu    0.00063   -0.00077    0.00009
 11 Cu    0.00169   -0.00079   -0.00182
 12 Cu    0.00027   -0.00016   -0.00001
 13 Cu    0.00028   -0.00087    0.00067
 14 Cu    0.00016    0.00160   -0.00772
 15 Cu   -0.00050   -0.00109   -0.00089
 16 Cu    0.00045   -0.00033    0.04370
 17 Cu    0.00222    0.00252    0.03693
 18 Cu   -0.00006    0.00334    0.03813
 19 Cu   -0.00151    0.00274    0.04293
 20 Cu   -0.00015   -0.00898    0.00046
 21 Cu    0.00677    0.00263    0.00205
 22 Cu   -0.00551    0.00568   -0.00111
 23 Cu   -0.00002    0.00241   -0.00066
 24 Cu    0.00079    0.00026    0.00107
 25 Cu    0.00069    0.00004   -0.00010
 26 Cu    0.00006    0.00071    0.00185
 27 Cu   -0.00039    0.00032   -0.00032
 28 Cu    0.00021    0.00004    0.00138
 29 Cu    0.00105    0.00184    0.00046
 30 Cu    0.00063    0.00098    0.04446
 31 Cu   -0.00251    0.00099    0.04049
 32 Cu    0.00031   -0.00291    0.00025
 33 Cu   -0.00336   -0.00209   -0.02803
 34 Cu    0.00035   -0.00021    0.00117
 35 Cu   -0.00062   -0.00069    0.00004
 36 Cu   -0.00239   -0.00004   -0.00247
 37 Cu   -0.00048   -0.00070    0.00029
 38 Cu    0.00066    0.00325    0.04176
 39 Cu    0.00035    0.00192    0.04465
 40 Cu   -0.00485    0.00087   -0.00904
 41 Cu    0.00883    0.00235   -0.01042
 42 Cu    0.00216    0.00149   -0.01333
 43 Cu   -0.00012    0.00004    0.00042
 44 Cu   -0.00002    0.00067    0.00132
 45 Cu    0.00066    0.00024    0.00136
 46 Cu   -0.00132    0.00190    0.00056
 47 Cu   -0.00025    0.00003    0.00099
 48 H    -0.01441   -0.00593    0.00423
 49 H    -0.00297    0.00740   -0.00983
 50 H     0.01378   -0.01743   -0.01449
 51 H    -0.02579   -0.00487    0.01477
 52 H     0.03468    0.00044    0.04532
 53 H    -0.01254   -0.00070   -0.01082
 54 H    -0.01144    0.00147   -0.02698
 55 H    -0.00441   -0.03003   -0.01091
 56 H     0.02709   -0.06307    0.06191
 57 H    -0.00005    0.01592   -0.00461
 58 H     0.00133    0.00025   -0.00221
 59 H    -0.01017    0.01965   -0.00020
 60 H     0.00180    0.00815   -0.00929
 61 H     0.00785    0.01764   -0.00416
 62 H     0.00440    0.01968    0.00145
 63 H     0.01602    0.04438    0.00990
 64 H    -0.01990    0.04216   -0.01358
 65 O    -0.03362    0.01105    0.00845
 66 O     0.02586    0.00514    0.06042
 67 O    -0.00107    0.01578    0.00652
 68 O     0.01562   -0.01659    0.03021
 69 O     0.02381   -0.01874   -0.00907
 70 O     0.01246    0.01828    0.01260
 71 O     0.00018    0.00860   -0.00474
 72 O     0.00334   -0.07047   -0.00821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165950    1.480834   14.199209    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449075    3.702457   14.194785    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736443    1.481249   14.202474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022924    3.702316   14.200347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306961    4.438587   16.315175    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022327    2.219613   16.323297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735424    4.442179   16.290115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452136    2.219653   16.310419    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734418    5.931656   14.198782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022351    8.156535   14.202756    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305505    5.928379   14.207306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588257    8.156299   14.201705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594948    6.669657   16.307253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306182    8.900752   16.314254    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018951    6.670713   16.304488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304171    1.478791   14.202191    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589404    3.703827   14.198612    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165468    4.442727   16.296783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591471    2.218252   16.307907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165577    5.931097   14.199081    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450345    8.156237   14.197021    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735289    8.897566   16.299221    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449160    6.670771   16.307262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165904    8.898023   16.295757    ( 0.0000,  0.0000,  0.0000)
  48 H      0.157788    1.282015   20.064431    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110394    2.157712   18.981903    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852585    2.160765   20.661747    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830460    4.283891   19.875323    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957189    4.153471   18.758239    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612198    3.590932   20.065961    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958576    4.648167   18.962920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406229    1.336681   20.608165    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421541    3.034068   20.472214    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492488    5.931591   20.723851    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830643    6.708548   20.958550    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800695    8.888636   20.044622    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994988    8.944626   18.999499    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691256    7.985432   20.410627    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012463    8.668066   18.973637    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702694    5.785241   20.400950    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632979    7.357280   20.533455    ( 0.0000,  0.0000,  0.0000)
  65 O      7.293752    2.138873   19.966029    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843266    4.228788   19.755130    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110631    8.858848   19.948329    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862050    2.208031   20.993971    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125573    6.797085   21.065141    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826002    8.930885   19.983737    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127885    4.449742   19.927256    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142428    6.560936   20.842840    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:18  -5.37   +inf  -266.933662    3             
iter:   2  05:11:20  -5.83  -3.84  -266.933174    3             
iter:   3  05:12:23  -6.60  -3.95  -266.932988    2             
iter:   4  05:13:26  -6.42  -4.34  -266.932927    3             
iter:   5  05:14:29  -6.62  -4.47  -266.932962    2             
iter:   6  05:15:32  -7.26  -4.66  -266.932962    2             
iter:   7  05:16:35  -6.69  -4.72  -266.932938    2             
iter:   8  05:17:38  -8.37  -4.89  -266.932937    1             

Converged after 8 iterations.

Dipole moment: (22.135052, 3.436064, 0.122165) |e|*Ang

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

Kinetic:       -620.205598
Potential:     +464.789956
External:        +0.000000
XC:            -122.167550
Entropy (-ST):   -0.553775
Local:          +10.927143
--------------------------
Free energy:   -267.209824
Extrapolated:  -266.932937

Fermi level: -2.22161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46647    0.23011
  0   295     -2.43306    0.22307
  0   296     -2.40864    0.21662
  0   297     -2.25947    0.14838

  1   294     -2.52082    0.23805
  1   295     -2.50632    0.23629
  1   296     -2.45862    0.22863
  1   297     -2.35970    0.19978


No gap

Forces in eV/Ang:
  0 Cu    0.00090   -0.00175    0.03968
  1 Cu    0.00273    0.00141    0.03996
  2 Cu    0.00078   -0.00190    0.04203
  3 Cu    0.00136    0.00266    0.04322
  4 Cu    0.00570   -0.00299   -0.01672
  5 Cu    0.00482    0.00174   -0.00763
  6 Cu    0.00186   -0.00385   -0.01327
  7 Cu   -0.00036   -0.00378    0.00314
  8 Cu   -0.00056   -0.00159    0.00019
  9 Cu   -0.00166   -0.00150   -0.00113
 10 Cu    0.00060   -0.00101    0.00113
 11 Cu    0.00215   -0.00143   -0.00165
 12 Cu   -0.00137    0.00045    0.00226
 13 Cu   -0.00088    0.00072    0.00172
 14 Cu    0.00049    0.00108   -0.00456
 15 Cu    0.00008    0.00017    0.00130
 16 Cu    0.00041    0.00012    0.04370
 17 Cu    0.00208    0.00168    0.03749
 18 Cu    0.00026    0.00329    0.03787
 19 Cu   -0.00175    0.00234    0.04200
 20 Cu    0.00043   -0.00913    0.00200
 21 Cu    0.00733    0.00273    0.00247
 22 Cu   -0.00528    0.00553   -0.00121
 23 Cu    0.00049    0.00319   -0.00075
 24 Cu    0.00169    0.00083    0.00137
 25 Cu    0.00066    0.00072    0.00099
 26 Cu   -0.00002    0.00121    0.00177
 27 Cu   -0.00081    0.00028   -0.00056
 28 Cu    0.00100   -0.00033   -0.00011
 29 Cu    0.00082    0.00033    0.00145
 30 Cu   -0.00041    0.00088    0.04411
 31 Cu   -0.00266    0.00176    0.04136
 32 Cu    0.00060   -0.00294    0.00256
 33 Cu   -0.00340   -0.00172   -0.02709
 34 Cu    0.00020   -0.00169    0.00097
 35 Cu   -0.00113   -0.00055   -0.00054
 36 Cu   -0.00079    0.00014    0.00023
 37 Cu   -0.00027   -0.00018    0.00055
 38 Cu    0.00038    0.00362    0.04267
 39 Cu    0.00074    0.00169    0.04437
 40 Cu   -0.00526    0.00068   -0.00749
 41 Cu    0.00867    0.00234   -0.00912
 42 Cu    0.00146    0.00140   -0.01299
 43 Cu   -0.00085    0.00114    0.00062
 44 Cu   -0.00068    0.00148    0.00146
 45 Cu    0.00003    0.00036    0.00037
 46 Cu   -0.00095    0.00055    0.00175
 47 Cu   -0.00060   -0.00029    0.00024
 48 H    -0.02127    0.00551    0.00354
 49 H    -0.00481    0.00766   -0.01895
 50 H     0.01099   -0.01482   -0.01313
 51 H    -0.01605   -0.00439    0.01263
 52 H     0.03110    0.00219    0.08884
 53 H    -0.00262    0.01514   -0.01246
 54 H    -0.00921    0.00129   -0.02496
 55 H    -0.00357   -0.02341   -0.00871
 56 H     0.02456   -0.05801    0.05714
 57 H    -0.00588    0.03001    0.00151
 58 H    -0.01372   -0.00049   -0.00389
 59 H     0.00806    0.01822   -0.00095
 60 H     0.00323    0.00693   -0.01511
 61 H     0.00457    0.01314   -0.00056
 62 H     0.00486    0.02038    0.00395
 63 H     0.02295    0.05317    0.01687
 64 H    -0.01423    0.03342   -0.00980
 65 O    -0.02210   -0.00129    0.01680
 66 O     0.01639    0.00484    0.01473
 67 O     0.00353    0.02267    0.00238
 68 O     0.02059   -0.03241    0.03370
 69 O     0.04998   -0.03313   -0.01373
 70 O    -0.01121    0.02238    0.01999
 71 O    -0.01008   -0.01037   -0.00271
 72 O    -0.01051   -0.07827   -0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166060    1.480823   14.199196    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449216    3.702476   14.195054    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736528    1.481165   14.202351    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022898    3.702397   14.200511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307063    4.438583   16.314986    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022420    2.219572   16.323115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735497    4.442271   16.290648    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452289    2.219562   16.310290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734471    5.931597   14.199038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022397    8.156466   14.202787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305613    5.928382   14.207148    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588293    8.156302   14.201739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595031    6.669565   16.307098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306275    8.900640   16.314207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019170    6.670678   16.304413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304215    1.478810   14.202197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589470    3.703782   14.198591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165452    4.442717   16.296727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591542    2.218125   16.307822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165642    5.931045   14.199032    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450399    8.156147   14.197061    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735465    8.897548   16.299170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449187    6.670835   16.307308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165971    8.897962   16.295648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158091    1.281445   20.064988    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110356    2.157786   18.983005    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852555    2.160699   20.662222    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830344    4.283463   19.875949    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956116    4.154678   18.757204    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612171    3.591073   20.065201    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957849    4.648839   18.962008    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406398    1.336173   20.608349    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421555    3.033738   20.471001    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492344    5.931527   20.723835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830457    6.707938   20.958772    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800753    8.888402   20.044942    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995569    8.944383   19.000041    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691218    7.984980   20.410648    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012288    8.667206   18.973566    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702994    5.785655   20.400076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632910    7.357509   20.533443    ( 0.0000,  0.0000,  0.0000)
  65 O      7.294013    2.138849   19.967265    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843804    4.228430   19.754630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110541    8.858254   19.948247    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861823    2.208369   20.993644    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125901    6.796261   21.065214    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826401    8.929960   19.984635    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127940    4.450037   19.926575    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142636    6.559047   20.842245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:29  -5.15   +inf  -266.933240    3             
iter:   2  05:23:32  -6.33  -4.07  -266.932976    3             
iter:   3  05:24:35  -6.61  -4.13  -266.932811    2             
iter:   4  05:25:37  -5.97  -4.30  -266.932745    3             
iter:   5  05:26:40  -6.46  -4.39  -266.932789    2             
iter:   6  05:27:43  -6.82  -4.63  -266.932753    2             
iter:   7  05:28:46  -6.55  -4.72  -266.932740    2             
iter:   8  05:29:49  -7.65  -4.85  -266.932729    2             

Converged after 8 iterations.

Dipole moment: (22.120364, 3.573328, 0.122098) |e|*Ang

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

Kinetic:       -620.344388
Potential:     +464.898451
External:        +0.000000
XC:            -122.140014
Entropy (-ST):   -0.553786
Local:          +10.930114
--------------------------
Free energy:   -267.209622
Extrapolated:  -266.932729

Fermi level: -2.22176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46666    0.23012
  0   295     -2.43314    0.22306
  0   296     -2.40881    0.21663
  0   297     -2.25958    0.14836

  1   294     -2.52092    0.23805
  1   295     -2.50644    0.23629
  1   296     -2.45872    0.22862
  1   297     -2.35978    0.19976


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00174    0.04180
  1 Cu    0.00350    0.00146    0.04178
  2 Cu   -0.00029   -0.00192    0.04225
  3 Cu    0.00041    0.00261    0.04394
  4 Cu    0.00610   -0.00227   -0.01656
  5 Cu    0.00511    0.00149   -0.00928
  6 Cu    0.00097   -0.00410   -0.01383
  7 Cu   -0.00011   -0.00406    0.00135
  8 Cu   -0.00097   -0.00029   -0.00012
  9 Cu   -0.00213   -0.00092   -0.00312
 10 Cu    0.00039   -0.00030   -0.00001
 11 Cu    0.00212   -0.00142   -0.00376
 12 Cu   -0.00002   -0.00008    0.00071
 13 Cu    0.00014   -0.00022    0.00174
 14 Cu    0.00016    0.00112   -0.01052
 15 Cu   -0.00095   -0.00030   -0.00010
 16 Cu    0.00041   -0.00032    0.04413
 17 Cu    0.00219    0.00260    0.03722
 18 Cu   -0.00010    0.00343    0.03871
 19 Cu   -0.00140    0.00269    0.04365
 20 Cu   -0.00022   -0.00858    0.00036
 21 Cu    0.00611    0.00255    0.00294
 22 Cu   -0.00536    0.00552   -0.00127
 23 Cu   -0.00009    0.00273   -0.00332
 24 Cu    0.00103    0.00040   -0.00047
 25 Cu    0.00007   -0.00011    0.00034
 26 Cu    0.00022    0.00071    0.00047
 27 Cu   -0.00031    0.00056   -0.00008
 28 Cu    0.00036    0.00034    0.00160
 29 Cu   -0.00004    0.00133    0.00083
 30 Cu    0.00085    0.00085    0.04515
 31 Cu   -0.00252    0.00100    0.04081
 32 Cu    0.00025   -0.00297    0.00072
 33 Cu   -0.00276   -0.00186   -0.02694
 34 Cu    0.00058   -0.00055    0.00002
 35 Cu   -0.00069   -0.00061   -0.00045
 36 Cu   -0.00154    0.00007   -0.00160
 37 Cu   -0.00041    0.00039    0.00104
 38 Cu    0.00073    0.00327    0.04187
 39 Cu    0.00028    0.00184    0.04524
 40 Cu   -0.00478    0.00103   -0.00871
 41 Cu    0.00897    0.00181   -0.00951
 42 Cu    0.00295    0.00123   -0.01191
 43 Cu    0.00010    0.00039    0.00024
 44 Cu   -0.00012    0.00101    0.00013
 45 Cu   -0.00024   -0.00043    0.00236
 46 Cu   -0.00085    0.00076    0.00052
 47 Cu    0.00005   -0.00012    0.00139
 48 H    -0.02703    0.01490    0.00312
 49 H    -0.00359    0.00739   -0.01212
 50 H     0.01126   -0.01290   -0.01296
 51 H     0.00742   -0.00454    0.00727
 52 H     0.03244   -0.00014    0.09779
 53 H     0.00080    0.01955   -0.01172
 54 H    -0.00444   -0.00214   -0.00939
 55 H    -0.00065   -0.01417   -0.00494
 56 H     0.02302   -0.05207    0.05306
 57 H     0.00562    0.00388   -0.00876
 58 H     0.00165   -0.00117   -0.00324
 59 H     0.01529    0.01646   -0.00049
 60 H     0.00138    0.00550   -0.00214
 61 H     0.00401    0.01033    0.00099
 62 H     0.00507    0.02149    0.00549
 63 H    -0.00584   -0.00345   -0.01338
 64 H     0.01912   -0.01952    0.01062
 65 O    -0.01665   -0.01293    0.00482
 66 O    -0.01566    0.00514    0.00622
 67 O     0.00416    0.02555   -0.00071
 68 O     0.01976   -0.04911    0.03410
 69 O     0.02319   -0.00445   -0.00547
 70 O    -0.01790    0.02249    0.00350
 71 O    -0.01507   -0.01773   -0.01879
 72 O    -0.01238    0.03301   -0.00365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166183    1.480807   14.199162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449337    3.702478   14.195267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736633    1.481068   14.202201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022918    3.702457   14.200607    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307205    4.438575   16.314779    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022541    2.219513   16.322925    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735589    4.442364   16.291072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452460    2.219461   16.310153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734538    5.931567   14.199245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022476    8.156378   14.202783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305733    5.928374   14.206970    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588348    8.156316   14.201746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595136    6.669475   16.306892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306401    8.900518   16.314120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019424    6.670654   16.304345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304275    1.478822   14.202181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589545    3.703730   14.198556    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165445    4.442702   16.296664    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591636    2.217990   16.307684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165730    5.930984   14.198975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450466    8.156043   14.197083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735665    8.897501   16.299093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449223    6.670897   16.307371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166066    8.897885   16.295492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158300    1.281041   20.065632    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110332    2.157823   18.984169    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852484    2.160740   20.662859    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830365    4.282981   19.876503    ( 0.0000,  0.0000,  0.0000)
  52 H      3.954792    4.155983   18.756814    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612352    3.591512   20.064275    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957107    4.649590   18.961103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406546    1.335809   20.608617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421579    3.033357   20.469266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492171    5.931435   20.723851    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830092    6.707170   20.958991    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801137    8.887959   20.045257    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996250    8.943971   19.000662    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691087    7.984317   20.410742    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012103    8.666162   18.973557    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703287    5.785805   20.398832    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633163    7.357149   20.533664    ( 0.0000,  0.0000,  0.0000)
  65 O      7.294473    2.138518   19.968762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843925    4.228115   19.753256    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110534    8.857613   19.948075    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861633    2.208458   20.993345    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126458    6.795257   21.065277    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826485    8.929081   19.985692    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127809    4.450031   19.925695    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142575    6.557548   20.841615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:38  -4.98   +inf  -266.935307    3             
iter:   2  05:34:41  -5.06  -3.51  -266.933940    2             
iter:   3  05:35:44  -5.93  -3.59  -266.932496    2             
iter:   4  05:36:47  -5.71  -4.29  -266.932382    3             
iter:   5  05:37:50  -6.96  -4.45  -266.932322    2             
iter:   6  05:38:53  -6.70  -4.45  -266.932301    2             
iter:   7  05:39:56  -6.70  -4.77  -266.932337    2             
iter:   8  05:40:59  -7.86  -4.87  -266.932346    2             

Converged after 8 iterations.

Dipole moment: (22.101446, 3.720471, 0.121562) |e|*Ang

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

Kinetic:       -620.378397
Potential:     +464.934354
External:        +0.000000
XC:            -122.149295
Entropy (-ST):   -0.553731
Local:          +10.937858
--------------------------
Free energy:   -267.209211
Extrapolated:  -266.932346

Fermi level: -2.22157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46637    0.23010
  0   295     -2.43293    0.22306
  0   296     -2.40850    0.21660
  0   297     -2.25933    0.14833

  1   294     -2.52067    0.23804
  1   295     -2.50631    0.23630
  1   296     -2.45848    0.22861
  1   297     -2.35969    0.19980


No gap

Forces in eV/Ang:
  0 Cu    0.00092   -0.00159    0.04140
  1 Cu    0.00262    0.00118    0.04185
  2 Cu    0.00089   -0.00169    0.04392
  3 Cu    0.00147    0.00251    0.04533
  4 Cu    0.00552   -0.00271   -0.01515
  5 Cu    0.00477    0.00158   -0.00697
  6 Cu    0.00172   -0.00383   -0.01206
  7 Cu   -0.00010   -0.00385    0.00372
  8 Cu   -0.00062   -0.00137   -0.00032
  9 Cu   -0.00157   -0.00186   -0.00258
 10 Cu    0.00018   -0.00004    0.00201
 11 Cu    0.00173   -0.00215   -0.00198
 12 Cu   -0.00171   -0.00025    0.00479
 13 Cu   -0.00118    0.00132    0.00419
 14 Cu   -0.00026    0.00054   -0.01147
 15 Cu   -0.00014    0.00147    0.00297
 16 Cu    0.00035   -0.00002    0.04580
 17 Cu    0.00211    0.00181    0.03958
 18 Cu    0.00025    0.00311    0.04021
 19 Cu   -0.00190    0.00252    0.04390
 20 Cu    0.00054   -0.00879    0.00232
 21 Cu    0.00679    0.00246    0.00372
 22 Cu   -0.00489    0.00506   -0.00104
 23 Cu    0.00036    0.00274   -0.00209
 24 Cu    0.00136    0.00147    0.00037
 25 Cu   -0.00017    0.00011    0.00172
 26 Cu    0.00029    0.00135    0.00036
 27 Cu   -0.00047   -0.00033    0.00307
 28 Cu    0.00053    0.00076    0.00386
 29 Cu   -0.00097   -0.00063    0.00348
 30 Cu   -0.00055    0.00112    0.04590
 31 Cu   -0.00266    0.00160    0.04350
 32 Cu    0.00080   -0.00267    0.00336
 33 Cu   -0.00280   -0.00162   -0.02575
 34 Cu    0.00009   -0.00175    0.00012
 35 Cu   -0.00096   -0.00066   -0.00084
 36 Cu    0.00079   -0.00033    0.00280
 37 Cu   -0.00024    0.00167    0.00519
 38 Cu    0.00044    0.00347    0.04494
 39 Cu    0.00086    0.00187    0.04644
 40 Cu   -0.00508    0.00080   -0.00677
 41 Cu    0.00862    0.00202   -0.00785
 42 Cu    0.00199    0.00094   -0.01123
 43 Cu   -0.00034    0.00101    0.00069
 44 Cu   -0.00041    0.00220    0.00072
 45 Cu   -0.00056    0.00057    0.00454
 46 Cu    0.00003   -0.00144    0.00357
 47 Cu    0.00004    0.00028    0.00392
 48 H    -0.02475    0.01190    0.00401
 49 H     0.00001    0.00625    0.00479
 50 H     0.01599   -0.01403   -0.01398
 51 H     0.01728   -0.00390    0.00063
 52 H     0.03794   -0.00602    0.05243
 53 H    -0.00785    0.00373   -0.00844
 54 H    -0.00117   -0.00533    0.00080
 55 H    -0.00027   -0.01277   -0.00385
 56 H     0.02504   -0.05358    0.05503
 57 H     0.02113   -0.03105   -0.02288
 58 H     0.03079   -0.00031   -0.00094
 59 H     0.00452    0.01473    0.00063
 60 H    -0.00263    0.00416    0.01840
 61 H     0.00726    0.01304   -0.00094
 62 H     0.00505    0.02212    0.00332
 63 H    -0.02625   -0.04254   -0.03515
 64 H     0.02869   -0.03568    0.01690
 65 O    -0.02376   -0.01035   -0.02059
 66 O    -0.03443    0.00779    0.05790
 67 O     0.00083    0.02248    0.00224
 68 O     0.01135   -0.04548    0.03066
 69 O    -0.02739    0.03517    0.00582
 70 O    -0.00343    0.02629   -0.02511
 71 O    -0.00694   -0.00147   -0.03412
 72 O     0.00179    0.09831    0.01709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166329    1.480761   14.199100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449444    3.702435   14.195423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736758    1.480961   14.202066    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022985    3.702478   14.200657    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307356    4.438559   16.314644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022667    2.219466   16.322782    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735694    4.442442   16.291332    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452672    2.219386   16.310078    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734632    5.931573   14.199421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022602    8.156291   14.202757    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305864    5.928359   14.206803    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588429    8.156355   14.201720    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595264    6.669367   16.306696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306573    8.900392   16.314035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019703    6.670601   16.304342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304345    1.478800   14.202142    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589627    3.703670   14.198500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165500    4.442672   16.296694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591759    2.217871   16.307575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165837    5.930926   14.198922    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450543    8.155950   14.197099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735888    8.897446   16.299033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449287    6.670911   16.307523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166197    8.897798   16.295339    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158447    1.280755   20.066395    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110404    2.157789   18.985758    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852464    2.160877   20.663663    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830735    4.282446   19.876834    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953295    4.157248   18.756180    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612583    3.591941   20.063237    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956415    4.650359   18.960432    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406680    1.335636   20.608999    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421641    3.032909   20.466975    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492286    5.930561   20.723608    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830135    6.706232   20.959252    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801656    8.887242   20.045584    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996960    8.943343   19.001813    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690916    7.983462   20.410876    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011912    8.664912   18.973573    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703138    5.784815   20.396688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633973    7.355770   20.534284    ( 0.0000,  0.0000,  0.0000)
  65 O      7.295008    2.137897   19.970006    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843165    4.227899   19.752004    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110547    8.856839   19.947863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861304    2.208344   20.992997    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126175    6.794894   21.065569    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826522    8.928327   19.986313    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127646    4.450028   19.924269    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142504    6.557868   20.841383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:10  -4.95   +inf  -266.932867    3             
iter:   2  05:46:13  -6.15  -3.89  -266.932371    3             
iter:   3  05:47:16  -5.86  -4.11  -266.932097    3             
iter:   4  05:48:19  -6.22  -4.13  -266.932103    2             
iter:   5  05:49:22  -6.12  -4.25  -266.932012    2             
iter:   6  05:50:25  -6.62  -4.40  -266.931954    2             
iter:   7  05:51:28  -6.17  -4.61  -266.931987    2             
iter:   8  05:52:31  -7.56  -4.69  -266.931982    2             

Converged after 8 iterations.

Dipole moment: (22.114595, 3.878386, 0.122546) |e|*Ang

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

Kinetic:       -620.239725
Potential:     +464.831103
External:        +0.000000
XC:            -122.189460
Entropy (-ST):   -0.553755
Local:          +10.942978
--------------------------
Free energy:   -267.208860
Extrapolated:  -266.931982

Fermi level: -2.22100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46572    0.23009
  0   295     -2.43233    0.22305
  0   296     -2.40802    0.21662
  0   297     -2.25879    0.14834

  1   294     -2.52013    0.23804
  1   295     -2.50583    0.23631
  1   296     -2.45792    0.22861
  1   297     -2.35901    0.19975


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00183    0.04375
  1 Cu    0.00400    0.00144    0.04352
  2 Cu   -0.00099   -0.00201    0.04315
  3 Cu   -0.00014    0.00257    0.04510
  4 Cu    0.00635   -0.00149   -0.01586
  5 Cu    0.00521    0.00091   -0.01020
  6 Cu    0.00041   -0.00417   -0.01396
  7 Cu    0.00040   -0.00454    0.00028
  8 Cu   -0.00151    0.00050    0.00143
  9 Cu   -0.00201   -0.00004   -0.00362
 10 Cu   -0.00003    0.00063    0.00188
 11 Cu    0.00133   -0.00134   -0.00378
 12 Cu   -0.00001   -0.00122    0.00486
 13 Cu    0.00057   -0.00081    0.00646
 14 Cu    0.00012    0.00031   -0.01473
 15 Cu   -0.00194   -0.00077    0.00268
 16 Cu    0.00048   -0.00048    0.04501
 17 Cu    0.00222    0.00320    0.03786
 18 Cu   -0.00027    0.00355    0.04003
 19 Cu   -0.00111    0.00294    0.04542
 20 Cu   -0.00035   -0.00811   -0.00074
 21 Cu    0.00511    0.00248    0.00363
 22 Cu   -0.00515    0.00550   -0.00159
 23 Cu   -0.00068    0.00190   -0.00442
 24 Cu    0.00020    0.00031   -0.00014
 25 Cu   -0.00078   -0.00066    0.00169
 26 Cu    0.00054   -0.00028    0.00052
 27 Cu   -0.00003    0.00135    0.00528
 28 Cu   -0.00031    0.00194    0.00723
 29 Cu   -0.00175    0.00175    0.00454
 30 Cu    0.00158    0.00079    0.04654
 31 Cu   -0.00250    0.00057    0.04131
 32 Cu    0.00010   -0.00316   -0.00029
 33 Cu   -0.00212   -0.00176   -0.02644
 34 Cu    0.00077   -0.00006    0.00088
 35 Cu   -0.00025   -0.00033    0.00109
 36 Cu   -0.00122   -0.00083   -0.00173
 37 Cu   -0.00049    0.00092    0.00599
 38 Cu    0.00082    0.00316    0.04215
 39 Cu   -0.00006    0.00197    0.04656
 40 Cu   -0.00449    0.00119   -0.00914
 41 Cu    0.00914    0.00118   -0.00909
 42 Cu    0.00419    0.00110   -0.01026
 43 Cu    0.00089    0.00011    0.00148
 44 Cu    0.00036    0.00076    0.00074
 45 Cu   -0.00095   -0.00009    0.00735
 46 Cu   -0.00006    0.00063    0.00221
 47 Cu    0.00060    0.00100    0.00783
 48 H    -0.01654   -0.00108    0.00493
 49 H    -0.00078    0.00467   -0.00323
 50 H     0.01777   -0.01748   -0.01388
 51 H    -0.01265   -0.00042   -0.00061
 52 H     0.03982   -0.00878    0.02033
 53 H    -0.01705   -0.01052   -0.00645
 54 H    -0.00452   -0.00227   -0.01790
 55 H    -0.00372   -0.02154   -0.00736
 56 H     0.02809   -0.06118    0.06372
 57 H     0.01098   -0.00622   -0.01322
 58 H     0.02218    0.00129   -0.00179
 59 H    -0.00908    0.01315   -0.00001
 60 H    -0.00149    0.00298    0.00419
 61 H     0.00993    0.01885   -0.00405
 62 H     0.00513    0.02175   -0.00021
 63 H     0.00755    0.01821   -0.00027
 64 H    -0.01299    0.02999   -0.00779
 65 O    -0.03437    0.00653   -0.01959
 66 O    -0.00215    0.01145    0.09403
 67 O    -0.00052    0.01614    0.00827
 68 O     0.01153   -0.02424    0.02526
 69 O    -0.00850    0.00765   -0.00365
 70 O     0.00615    0.02997   -0.01828
 71 O    -0.00235    0.01274   -0.01398
 72 O     0.00774   -0.02732    0.00658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166485    1.480727   14.199052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449520    3.702383   14.195471    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736907    1.480858   14.201951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023107    3.702465   14.200589    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307569    4.438503   16.314606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022852    2.219377   16.322763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735831    4.442492   16.291277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452891    2.219285   16.310080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734735    5.931606   14.199491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022762    8.156175   14.202686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305994    5.928311   14.206652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588554    8.156381   14.201654    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595436    6.669284   16.306574    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306786    8.900296   16.314045    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019993    6.670577   16.304456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304449    1.478777   14.202092    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589738    3.703606   14.198472    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165586    4.442609   16.296725    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591918    2.217751   16.307524    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166007    5.930845   14.198901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450659    8.155831   14.197107    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736134    8.897358   16.299068    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449391    6.670920   16.307756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166394    8.897721   16.295295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.158751    1.280252   20.067333    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110583    2.157609   18.987676    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852546    2.161049   20.664696    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830716    4.281931   19.876841    ( 0.0000,  0.0000,  0.0000)
  52 H      3.951593    4.158343   18.754328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612625    3.591956   20.062114    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955694    4.651235   18.959562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406697    1.335480   20.609430    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421798    3.032213   20.464155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492475    5.929352   20.723316    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830439    6.705108   20.959542    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801970    8.886115   20.045902    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997744    8.942396   19.003252    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690755    7.982501   20.410978    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011715    8.663357   18.973523    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703346    5.784011   20.394314    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634340    7.354863   20.534745    ( 0.0000,  0.0000,  0.0000)
  65 O      7.295367    2.137363   19.970949    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842147    4.227898   19.751875    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110542    8.855691   19.947765    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860789    2.208569   20.992416    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125310    6.794587   21.065898    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826759    8.927811   19.986562    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127573    4.450407   19.922708    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142567    6.557048   20.841374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:43  -4.77   +inf  -266.932530    2             
iter:   2  05:57:46  -6.18  -3.99  -266.931868    2             
iter:   3  05:58:49  -5.84  -4.10  -266.931421    2             
iter:   4  05:59:52  -5.03  -4.08  -266.931882    2             
iter:   5  06:00:55  -5.70  -4.25  -266.931285    2             
iter:   6  06:01:58  -6.55  -4.56  -266.931264    2             
iter:   7  06:03:01  -7.31  -4.71  -266.931262    2             
iter:   8  06:04:04  -6.97  -4.87  -266.931270    2             
iter:   9  06:05:07  -7.44  -5.02  -266.931265    2             

Converged after 9 iterations.

Dipole moment: (22.141148, 4.059574, 0.122613) |e|*Ang

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

Kinetic:       -620.133069
Potential:     +464.745382
External:        +0.000000
XC:            -122.202234
Entropy (-ST):   -0.553758
Local:          +10.935535
--------------------------
Free energy:   -267.208144
Extrapolated:  -266.931265

Fermi level: -2.22096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46576    0.23010
  0   295     -2.43229    0.22305
  0   296     -2.40797    0.21662
  0   297     -2.25879    0.14837

  1   294     -2.52008    0.23804
  1   295     -2.50578    0.23631
  1   296     -2.45786    0.22861
  1   297     -2.35901    0.19977


No gap

Forces in eV/Ang:
  0 Cu    0.00079   -0.00163    0.04213
  1 Cu    0.00329    0.00128    0.04222
  2 Cu   -0.00002   -0.00173    0.04307
  3 Cu    0.00067    0.00256    0.04478
  4 Cu    0.00586   -0.00211   -0.01578
  5 Cu    0.00510    0.00112   -0.00892
  6 Cu    0.00120   -0.00404   -0.01342
  7 Cu    0.00027   -0.00420    0.00154
  8 Cu   -0.00113   -0.00064    0.00106
  9 Cu   -0.00136   -0.00111   -0.00395
 10 Cu   -0.00009    0.00036    0.00298
 11 Cu    0.00124   -0.00211   -0.00301
 12 Cu   -0.00122   -0.00110    0.00472
 13 Cu   -0.00040    0.00002    0.00412
 14 Cu    0.00037   -0.00069   -0.00863
 15 Cu   -0.00140   -0.00001    0.00206
 16 Cu    0.00045   -0.00032    0.04510
 17 Cu    0.00220    0.00249    0.03834
 18 Cu   -0.00002    0.00324    0.03978
 19 Cu   -0.00154    0.00270    0.04420
 20 Cu    0.00032   -0.00844    0.00009
 21 Cu    0.00583    0.00241    0.00321
 22 Cu   -0.00471    0.00509   -0.00193
 23 Cu   -0.00006    0.00197   -0.00392
 24 Cu    0.00056    0.00162    0.00090
 25 Cu   -0.00039   -0.00012    0.00229
 26 Cu    0.00052    0.00020    0.00068
 27 Cu   -0.00003    0.00161    0.00367
 28 Cu    0.00033    0.00173    0.00352
 29 Cu   -0.00198    0.00109    0.00330
 30 Cu    0.00048    0.00105    0.04570
 31 Cu   -0.00257    0.00107    0.04213
 32 Cu    0.00063   -0.00275    0.00101
 33 Cu   -0.00223   -0.00166   -0.02641
 34 Cu    0.00043   -0.00119    0.00104
 35 Cu   -0.00058   -0.00056    0.00002
 36 Cu    0.00022   -0.00111   -0.00102
 37 Cu    0.00016    0.00073    0.00276
 38 Cu    0.00061    0.00324    0.04325
 39 Cu    0.00040    0.00188    0.04614
 40 Cu   -0.00465    0.00091   -0.00824
 41 Cu    0.00889    0.00155   -0.00870
 42 Cu    0.00329    0.00083   -0.01093
 43 Cu   -0.00007    0.00093    0.00099
 44 Cu    0.00013    0.00217    0.00100
 45 Cu   -0.00098    0.00038    0.00222
 46 Cu    0.00040   -0.00005    0.00148
 47 Cu    0.00007    0.00105    0.00452
 48 H    -0.01562   -0.00274    0.00267
 49 H    -0.00667    0.00371   -0.03857
 50 H     0.01384   -0.02071   -0.01462
 51 H    -0.04455    0.00390    0.00265
 52 H     0.03524   -0.00690    0.07545
 53 H    -0.01190   -0.00013   -0.00723
 54 H    -0.00563   -0.00101   -0.03507
 55 H    -0.00447   -0.02679   -0.01106
 56 H     0.02444   -0.05775    0.07358
 57 H    -0.00770    0.03987    0.00535
 58 H    -0.01478    0.00221   -0.00623
 59 H    -0.00996    0.01454   -0.00235
 60 H     0.00297    0.00427   -0.03734
 61 H     0.00803    0.02023   -0.00256
 62 H     0.00578    0.02498    0.00156
 63 H     0.02390    0.04931    0.02372
 64 H    -0.02123    0.04310   -0.01233
 65 O    -0.02571    0.01159    0.02027
 66 O     0.05416   -0.00032    0.02232
 67 O    -0.00129    0.02064    0.00864
 68 O     0.01657   -0.01152    0.02671
 69 O     0.06044   -0.04294   -0.02299
 70 O    -0.00089    0.03246    0.03271
 71 O    -0.00654   -0.00100    0.01062
 72 O    -0.00844   -0.08849   -0.00826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166665    1.480668   14.199008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449583    3.702287   14.195377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737083    1.480756   14.201899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023291    3.702389   14.200400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307814    4.438403   16.314673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023078    2.219270   16.322813    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736016    4.442476   16.291051    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453142    2.219184   16.310151    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734870    5.931671   14.199449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022979    8.156069   14.202597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306137    5.928240   14.206547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588734    8.156404   14.201546    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595663    6.669241   16.306490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307072    8.900228   16.314046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020290    6.670564   16.304661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304587    1.478713   14.202036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589877    3.703529   14.198445    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165762    4.442495   16.296782    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592145    2.217625   16.307440    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166222    5.930761   14.198907    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450815    8.155729   14.197116    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736411    8.897250   16.299052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449564    6.670898   16.308060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166656    8.897658   16.295272    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159267    1.279439   20.068391    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110702    2.157222   18.988862    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852612    2.161167   20.665967    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829244    4.281561   19.876586    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949494    4.159248   18.752811    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612605    3.591810   20.060876    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954901    4.652269   18.957947    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406558    1.335178   20.609795    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421921    3.031363   20.461016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492143    5.929195   20.723567    ( 0.0000,  0.0000,  0.0000)
  58 H      6.829856    6.703790   20.959718    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802018    8.884548   20.046123    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998749    8.941121   19.003717    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690533    7.981443   20.411091    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011535    8.661534   18.973452    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704465    5.784372   20.392400    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633930    7.354877   20.534884    ( 0.0000,  0.0000,  0.0000)
  65 O      7.295808    2.137078   19.972789    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842581    4.227755   19.750782    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110489    8.854239   19.947812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860213    2.209574   20.991609    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125906    6.792758   21.065662    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826998    8.927627   19.987976    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127477    4.450776   19.921776    ( 0.0000,  0.0000,  0.0000)
  72 O      5.142258    6.552990   20.841154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:22  -4.85   +inf  -266.931588    3             
iter:   2  06:10:25  -5.33  -3.59  -266.931535    3             
iter:   3  06:11:28  -6.16  -3.68  -266.930593    2             
iter:   4  06:12:31  -6.10  -4.08  -266.930527    3             
iter:   5  06:13:34  -6.54  -4.19  -266.930556    2             
iter:   6  06:14:37  -6.83  -4.29  -266.930514    2             
iter:   7  06:15:40  -6.76  -4.60  -266.930443    2             
iter:   8  06:16:43  -7.94  -4.56  -266.930447    2             

Converged after 8 iterations.

Dipole moment: (22.107460, 4.255501, 0.122917) |e|*Ang

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

Kinetic:       -620.136646
Potential:     +464.726604
External:        +0.000000
XC:            -122.170213
Entropy (-ST):   -0.553844
Local:          +10.926730
--------------------------
Free energy:   -267.207369
Extrapolated:  -266.930447

Fermi level: -2.22165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46661    0.23013
  0   295     -2.43309    0.22307
  0   296     -2.40868    0.21662
  0   297     -2.25960    0.14844

  1   294     -2.52084    0.23805
  1   295     -2.50647    0.23631
  1   296     -2.45861    0.22862
  1   297     -2.35953    0.19970


No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00162    0.03935
  1 Cu    0.00304    0.00139    0.03956
  2 Cu    0.00036   -0.00179    0.04060
  3 Cu    0.00096    0.00260    0.04209
  4 Cu    0.00590   -0.00262   -0.01758
  5 Cu    0.00526    0.00120   -0.01023
  6 Cu    0.00147   -0.00427   -0.01520
  7 Cu    0.00027   -0.00413   -0.00001
  8 Cu   -0.00138   -0.00073    0.00041
  9 Cu   -0.00096   -0.00113   -0.00330
 10 Cu   -0.00048    0.00064    0.00255
 11 Cu    0.00089   -0.00193   -0.00137
 12 Cu   -0.00181    0.00046   -0.00132
 13 Cu   -0.00055    0.00177   -0.00221
 14 Cu    0.00055    0.00051   -0.01480
 15 Cu   -0.00123    0.00152   -0.00404
 16 Cu    0.00028   -0.00026    0.04232
 17 Cu    0.00209    0.00220    0.03564
 18 Cu    0.00005    0.00320    0.03678
 19 Cu   -0.00167    0.00255    0.04121
 20 Cu    0.00050   -0.00836   -0.00158
 21 Cu    0.00611    0.00240    0.00118
 22 Cu   -0.00459    0.00497   -0.00353
 23 Cu    0.00009    0.00140   -0.00274
 24 Cu    0.00056    0.00198    0.00098
 25 Cu   -0.00029    0.00011    0.00371
 26 Cu    0.00032   -0.00033    0.00095
 27 Cu   -0.00034    0.00019   -0.00151
 28 Cu    0.00019    0.00028   -0.00164
 29 Cu   -0.00221   -0.00069   -0.00253
 30 Cu    0.00008    0.00096    0.04315
 31 Cu   -0.00261    0.00140    0.03955
 32 Cu    0.00079   -0.00254   -0.00012
 33 Cu   -0.00227   -0.00198   -0.02803
 34 Cu    0.00051   -0.00117    0.00042
 35 Cu   -0.00080   -0.00033    0.00002
 36 Cu    0.00037    0.00059   -0.00423
 37 Cu   -0.00036    0.00208   -0.00100
 38 Cu    0.00070    0.00328    0.04037
 39 Cu    0.00064    0.00176    0.04322
 40 Cu   -0.00457    0.00101   -0.00960
 41 Cu    0.00902    0.00196   -0.01063
 42 Cu    0.00325    0.00071   -0.01286
 43 Cu   -0.00085    0.00137    0.00153
 44 Cu   -0.00025    0.00267    0.00058
 45 Cu   -0.00115   -0.00072   -0.00075
 46 Cu    0.00048   -0.00170   -0.00371
 47 Cu   -0.00034   -0.00036   -0.00181
 48 H    -0.02143    0.00666    0.00263
 49 H    -0.00218    0.00274   -0.01124
 50 H     0.00945   -0.01938   -0.01540
 51 H     0.01514    0.00120   -0.00316
 52 H     0.03766   -0.00841    0.07830
 53 H    -0.00466    0.00891   -0.00884
 54 H     0.00148   -0.00945   -0.00193
 55 H     0.00093   -0.01463   -0.00691
 56 H     0.01773   -0.04104    0.07001
 57 H     0.01927   -0.02489   -0.02024
 58 H     0.02101    0.00102   -0.00273
 59 H    -0.00739    0.01641    0.00015
 60 H    -0.00278    0.00403    0.00221
 61 H     0.00771    0.01449    0.00022
 62 H     0.00621    0.02707    0.00906
 63 H    -0.03559   -0.05941   -0.03781
 64 H     0.04377   -0.06070    0.02860
 65 O    -0.02186   -0.00063   -0.01790
 66 O    -0.02957   -0.00047    0.02504
 67 O    -0.00033    0.02567    0.00027
 68 O     0.02104   -0.04355    0.03110
 69 O    -0.01831    0.03653    0.00667
 70 O     0.00665    0.01898   -0.01608
 71 O    -0.01135   -0.01204   -0.02748
 72 O    -0.00576    0.15519    0.01647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166867    1.480574   14.198950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449653    3.702138   14.195133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737279    1.480669   14.201915    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023535    3.702245   14.200129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308075    4.438308   16.314637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023356    2.219212   16.322707    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736267    4.442424   16.290421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453443    2.219145   16.310081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735054    5.931747   14.199316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023266    8.155993   14.202492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306299    5.928150   14.206556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588977    8.156397   14.201398    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595951    6.669194   16.306267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307447    8.900143   16.313851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020582    6.670495   16.304750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304774    1.478599   14.201949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590046    3.703446   14.198424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166066    4.442384   16.296751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592438    2.217547   16.307186    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166466    5.930692   14.198973    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451010    8.155668   14.197114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736721    8.897079   16.298869    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449832    6.670774   16.308247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166989    8.897560   16.295048    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159824    1.278591   20.069572    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110913    2.156550   18.990180    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852487    2.161272   20.667470    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828247    4.281249   19.875826    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947004    4.159798   18.751825    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612763    3.591792   20.059450    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954274    4.653169   18.956690    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406430    1.335141   20.610224    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421737    3.030932   20.457382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492168    5.927891   20.723532    ( 0.0000,  0.0000,  0.0000)
  58 H      6.829515    6.702196   20.959878    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801839    8.882519   20.046309    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999799    8.939447   19.004479    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690214    7.980057   20.411319    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011392    8.659462   18.973638    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704457    5.782097   20.388749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634975    7.352143   20.536148    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296497    2.136625   19.974274    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841636    4.227412   19.748672    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110411    8.852604   19.947722    ( 0.0000,  0.0000,  0.0000)
  68 O      4.859731    2.210297   20.990708    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125297    6.792050   21.065845    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827509    8.927330   19.988957    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127177    4.450708   19.920195    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141582    6.554030   20.841590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:06  -4.75   +inf  -266.933729    2             
iter:   2  06:24:09  -4.92  -3.39  -266.931890    3             
iter:   3  06:25:11  -5.72  -3.51  -266.929928    2             
iter:   4  06:26:14  -5.72  -3.97  -266.929562    2             
iter:   5  06:27:17  -6.23  -4.15  -266.929499    3             
iter:   6  06:28:20  -6.66  -4.06  -266.929487    2             
iter:   7  06:29:23  -6.33  -4.46  -266.929583    3             
iter:   8  06:30:26  -7.76  -4.55  -266.929588    2             

Converged after 8 iterations.

Dipole moment: (22.120779, 4.496266, 0.119298) |e|*Ang

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

Kinetic:       -620.608734
Potential:     +465.148258
External:        +0.000000
XC:            -122.124456
Entropy (-ST):   -0.553656
Local:          +10.932173
--------------------------
Free energy:   -267.206416
Extrapolated:  -266.929588

Fermi level: -2.22279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46748    0.23008
  0   295     -2.43405    0.22303
  0   296     -2.40968    0.21658
  0   297     -2.26057    0.14834

  1   294     -2.52183    0.23803
  1   295     -2.50779    0.23633
  1   296     -2.45966    0.22860
  1   297     -2.36079    0.19975


No gap

Forces in eV/Ang:
  0 Cu    0.00090   -0.00159    0.04437
  1 Cu    0.00344    0.00103    0.04448
  2 Cu   -0.00044   -0.00169    0.04547
  3 Cu    0.00054    0.00243    0.04738
  4 Cu    0.00582   -0.00219   -0.01469
  5 Cu    0.00509    0.00081   -0.00762
  6 Cu    0.00191   -0.00409   -0.01270
  7 Cu    0.00064   -0.00434    0.00262
  8 Cu   -0.00122   -0.00031    0.00216
  9 Cu   -0.00014    0.00034   -0.00113
 10 Cu   -0.00046    0.00077    0.00439
 11 Cu   -0.00013   -0.00071    0.00089
 12 Cu   -0.00214   -0.00029    0.00887
 13 Cu   -0.00101    0.00078    0.00864
 14 Cu   -0.00025    0.00013   -0.00712
 15 Cu   -0.00136    0.00106    0.00685
 16 Cu    0.00044   -0.00030    0.04771
 17 Cu    0.00225    0.00281    0.04115
 18 Cu    0.00002    0.00329    0.04280
 19 Cu   -0.00151    0.00293    0.04671
 20 Cu    0.00080   -0.00898    0.00112
 21 Cu    0.00592    0.00277    0.00463
 22 Cu   -0.00413    0.00517   -0.00009
 23 Cu   -0.00019    0.00075   -0.00157
 24 Cu   -0.00077    0.00134    0.00284
 25 Cu   -0.00088   -0.00010    0.00374
 26 Cu    0.00007   -0.00132    0.00220
 27 Cu   -0.00030    0.00025    0.00979
 28 Cu   -0.00091    0.00161    0.01021
 29 Cu   -0.00341   -0.00047    0.00680
 30 Cu    0.00078    0.00119    0.04793
 31 Cu   -0.00261    0.00055    0.04475
 32 Cu    0.00099   -0.00280    0.00137
 33 Cu   -0.00232   -0.00166   -0.02570
 34 Cu   -0.00010   -0.00077    0.00242
 35 Cu   -0.00071    0.00059    0.00100
 36 Cu    0.00116   -0.00038    0.00438
 37 Cu   -0.00029    0.00173    0.01265
 38 Cu    0.00057    0.00322    0.04624
 39 Cu    0.00031    0.00211    0.04889
 40 Cu   -0.00416    0.00026   -0.00681
 41 Cu    0.00885    0.00116   -0.00734
 42 Cu    0.00341    0.00118   -0.00929
 43 Cu   -0.00040    0.00092    0.00142
 44 Cu    0.00052    0.00157    0.00192
 45 Cu   -0.00108    0.00086    0.01214
 46 Cu    0.00130   -0.00159    0.00510
 47 Cu   -0.00007    0.00112    0.01173
 48 H    -0.02541    0.01334    0.00093
 49 H    -0.00024    0.00123   -0.00032
 50 H     0.01414   -0.01885   -0.02046
 51 H     0.01884    0.00302   -0.00264
 52 H     0.04623   -0.01266    0.02677
 53 H    -0.01100    0.00007   -0.00807
 54 H    -0.00065   -0.01017   -0.00503
 55 H    -0.00007   -0.01783   -0.01039
 56 H     0.02155   -0.04224    0.07854
 57 H     0.00823    0.00164   -0.00988
 58 H     0.01332    0.00375   -0.00330
 59 H     0.01687    0.02139   -0.00090
 60 H    -0.00561    0.00540    0.01667
 61 H     0.00749    0.01438   -0.00008
 62 H     0.00565    0.02662    0.00297
 63 H     0.03561    0.06999    0.03962
 64 H    -0.04047    0.07286   -0.02166
 65 O    -0.02023   -0.00588   -0.03565
 66 O    -0.02793    0.01161    0.08205
 67 O     0.00425    0.02988    0.00350
 68 O     0.01078   -0.03250    0.03079
 69 O     0.00278    0.00042   -0.00564
 70 O    -0.02388    0.02388   -0.03845
 71 O    -0.00704    0.00253   -0.02335
 72 O     0.00755   -0.13584   -0.01482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167105    1.480457   14.198955    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449782    3.701995   14.194804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737504    1.480613   14.202104    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023803    3.702073   14.199866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308348    4.438183   16.314918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023687    2.219177   16.322886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736571    4.442305   16.289697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453809    2.219172   16.310325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735290    5.931796   14.199124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023583    8.155933   14.202450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306465    5.928026   14.206713    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589296    8.156299   14.201258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596326    6.669147   16.306391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307891    8.900097   16.313955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020815    6.670361   16.305102    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305005    1.478438   14.201915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590266    3.703393   14.198459    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166586    4.442232   16.296998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592829    2.217516   16.307347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166768    5.930619   14.199113    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451295    8.155613   14.197158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737082    8.896903   16.299064    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450275    6.670523   16.308675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167432    8.897486   16.295190    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160283    1.277977   20.070799    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111322    2.155443   18.992162    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852316    2.161400   20.669005    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827995    4.281065   19.874496    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944361    4.159613   18.749161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612844    3.591508   20.057838    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953747    4.653866   18.955769    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406273    1.335276   20.610563    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421314    3.030956   20.453489    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492096    5.926360   20.723647    ( 0.0000,  0.0000,  0.0000)
  58 H      6.829071    6.700371   20.959982    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802469    8.880097   20.046391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000767    8.937318   19.006242    ( 0.0000,  0.0000,  0.0000)
  61 H      0.689742    7.978244   20.411676    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011264    8.657029   18.973866    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706246    5.782358   20.386420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633996    7.351993   20.536528    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297591    2.135708   19.974513    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839061    4.227328   19.747866    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110511    8.850898   19.947611    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858889    2.211157   20.989666    ( 0.0000,  0.0000,  0.0000)
  69 O      0.124105    6.791093   21.065982    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826971    8.927086   19.988387    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126821    4.450732   19.918031    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141018    6.548197   20.841430    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:19  -4.58   +inf  -266.930735    3             
iter:   2  06:36:22  -5.15  -3.44  -266.929892    3             
iter:   3  06:37:25  -5.82  -3.61  -266.928506    3             
iter:   4  06:38:28  -6.00  -3.82  -266.928357    3             
iter:   5  06:39:31  -5.85  -3.98  -266.928105    3             
iter:   6  06:40:34  -6.46  -4.28  -266.928053    3             
iter:   7  06:41:37  -6.02  -4.27  -266.928140    2             
iter:   8  06:42:40  -7.65  -4.56  -266.928102    2             

Converged after 8 iterations.

Dipole moment: (22.159310, 4.754109, 0.122286) |e|*Ang

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

Kinetic:       -619.997200
Potential:     +464.627328
External:        +0.000000
XC:            -122.224160
Entropy (-ST):   -0.553731
Local:          +10.942796
--------------------------
Free energy:   -267.204968
Extrapolated:  -266.928102

Fermi level: -2.22095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46581    0.23012
  0   295     -2.43234    0.22306
  0   296     -2.40791    0.21660
  0   297     -2.25890    0.14844

  1   294     -2.52005    0.23804
  1   295     -2.50595    0.23633
  1   296     -2.45788    0.22861
  1   297     -2.35891    0.19973


No gap

Forces in eV/Ang:
  0 Cu    0.00069   -0.00225    0.04392
  1 Cu    0.00192    0.00241    0.04428
  2 Cu    0.00216   -0.00258    0.04523
  3 Cu    0.00199    0.00341    0.04617
  4 Cu    0.00644   -0.00460   -0.01755
  5 Cu    0.00671    0.00140   -0.00797
  6 Cu    0.00174   -0.00473   -0.01454
  7 Cu   -0.00077   -0.00397    0.00180
  8 Cu   -0.00146   -0.00024    0.00056
  9 Cu   -0.00123   -0.00186   -0.00037
 10 Cu   -0.00149    0.00025    0.00073
 11 Cu    0.00083   -0.00228    0.00039
 12 Cu   -0.00172    0.00001    0.00637
 13 Cu   -0.00146    0.00241    0.00488
 14 Cu    0.00126   -0.00048   -0.00095
 15 Cu   -0.00148    0.00126    0.00059
 16 Cu   -0.00017    0.00060    0.04573
 17 Cu    0.00187    0.00073    0.03921
 18 Cu   -0.00008    0.00381    0.03897
 19 Cu   -0.00237    0.00157    0.04455
 20 Cu    0.00049   -0.00870   -0.00058
 21 Cu    0.00743    0.00228    0.00019
 22 Cu   -0.00475    0.00495   -0.00220
 23 Cu   -0.00040    0.00072   -0.00105
 24 Cu   -0.00014    0.00271    0.00128
 25 Cu    0.00092    0.00078    0.00281
 26 Cu    0.00012   -0.00038    0.00145
 27 Cu   -0.00020   -0.00112    0.00746
 28 Cu   -0.00123    0.00056    0.00424
 29 Cu   -0.00221   -0.00089    0.00437
 30 Cu   -0.00163   -0.00010    0.04803
 31 Cu   -0.00254    0.00343    0.04375
 32 Cu    0.00120   -0.00240    0.00292
 33 Cu   -0.00232   -0.00291   -0.02655
 34 Cu    0.00102    0.00006    0.00029
 35 Cu   -0.00066   -0.00116    0.00074
 36 Cu   -0.00122    0.00018   -0.00144
 37 Cu    0.00007    0.00256    0.00325
 38 Cu    0.00128    0.00414    0.04265
 39 Cu    0.00152    0.00069    0.04591
 40 Cu   -0.00383    0.00108   -0.00792
 41 Cu    0.00947    0.00352   -0.01070
 42 Cu    0.00301    0.00067   -0.01337
 43 Cu   -0.00225    0.00169    0.00140
 44 Cu   -0.00111    0.00393    0.00053
 45 Cu   -0.00183    0.00086    0.00328
 46 Cu   -0.00024   -0.00101    0.00169
 47 Cu    0.00018    0.00044    0.00535
 48 H    -0.01845    0.00310   -0.00386
 49 H    -0.00992   -0.00051   -0.05935
 50 H     0.01007   -0.01812   -0.02434
 51 H    -0.05341    0.00599    0.00786
 52 H     0.03852   -0.00936    0.09052
 53 H    -0.00899    0.00607   -0.01205
 54 H    -0.00896   -0.00451   -0.04339
 55 H     0.00129   -0.01492   -0.01261
 56 H     0.01866   -0.04093    0.08745
 57 H    -0.00524    0.03086    0.00018
 58 H    -0.00902    0.00182   -0.00665
 59 H    -0.01516    0.02283   -0.00394
 60 H     0.00480    0.00635   -0.06309
 61 H     0.00920    0.02308   -0.00447
 62 H     0.00424    0.02681   -0.00338
 63 H    -0.05052   -0.07906   -0.04703
 64 H     0.05168   -0.07751    0.03421
 65 O    -0.02316    0.00753    0.03270
 66 O     0.06888   -0.01571   -0.00813
 67 O    -0.00278    0.01762    0.01952
 68 O     0.01435   -0.03293    0.02651
 69 O     0.04014   -0.02229   -0.01437
 70 O     0.01472    0.00168    0.05966
 71 O    -0.01373   -0.00607    0.02143
 72 O    -0.00293    0.20149    0.01813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167378    1.480320   14.198958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449948    3.701760   14.194427    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737712    1.480572   14.202304    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024140    3.701797   14.199609    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308670    4.438045   16.315410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024075    2.219255   16.323182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737023    4.442080   16.289273    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454260    2.219293   16.310603    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735583    5.931793   14.198900    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023967    8.155967   14.202403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306732    5.927909   14.206989    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589709    8.156137   14.201095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596822    6.669031   16.306799    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308408    8.900041   16.314097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021045    6.670126   16.305603    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305355    1.478268   14.201832    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590560    3.703286   14.198547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167257    4.442064   16.297259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593364    2.217592   16.307515    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167049    5.930582   14.199335    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451614    8.155686   14.197185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737473    8.896728   16.299244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450862    6.670152   16.309178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168028    8.897406   16.295431    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161041    1.277071   20.071801    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111464    2.153730   18.991912    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851858    2.161608   20.670347    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824927    4.281141   19.873086    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941039    4.158621   18.747780    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612943    3.591191   20.055833    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952899    4.654615   18.953332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406157    1.335734   20.610666    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420425    3.031555   20.449675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.491170    5.926043   20.724486    ( 0.0000,  0.0000,  0.0000)
  58 H      6.827304    6.698168   20.959838    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802383    8.877216   20.046185    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002158    8.934673   19.005081    ( 0.0000,  0.0000,  0.0000)
  61 H      0.689141    7.976362   20.411961    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011065    8.654134   18.973817    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705681    5.777875   20.381181    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635369    7.347086   20.538728    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299050    2.134915   19.976817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839537    4.226098   19.743917    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110461    8.848430   19.948286    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857797    2.212139   20.988218    ( 0.0000,  0.0000,  0.0000)
  69 O      0.124080    6.788696   21.065617    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827199    8.925728   19.991022    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126058    4.450402   19.917522    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139998    6.551591   20.842266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:08  -4.29   +inf  -266.930174    3             
iter:   2  06:51:11  -4.90  -3.34  -266.928942    2             
iter:   3  06:52:14  -5.58  -3.43  -266.926305    2             
iter:   4  06:53:17  -4.34  -3.72  -266.928531    3             
iter:   5  06:54:20  -5.24  -3.77  -266.925640    3             
iter:   6  06:55:23  -5.16  -3.94  -266.925214    2             
iter:   7  06:56:26  -6.31  -4.29  -266.925131    2             
iter:   8  06:57:29  -6.74  -4.49  -266.925098    2             
iter:   9  06:58:32  -7.47  -4.47  -266.925107    2             

Converged after 9 iterations.

Dipole moment: (22.147538, 5.183002, 0.119868) |e|*Ang

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

Kinetic:       -620.321333
Potential:     +464.876256
External:        +0.000000
XC:            -122.119792
Entropy (-ST):   -0.553801
Local:          +10.916662
--------------------------
Free energy:   -267.202008
Extrapolated:  -266.925107

Fermi level: -2.22333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46844    0.23016
  0   295     -2.43493    0.22311
  0   296     -2.41036    0.21662
  0   297     -2.26147    0.14855

  1   294     -2.52255    0.23806
  1   295     -2.50818    0.23631
  1   296     -2.46037    0.22864
  1   297     -2.36135    0.19975


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00189    0.04212
  1 Cu    0.00203    0.00219    0.04227
  2 Cu    0.00122   -0.00203    0.04404
  3 Cu    0.00197    0.00353    0.04482
  4 Cu    0.00658   -0.00496   -0.01810
  5 Cu    0.00644    0.00148   -0.00772
  6 Cu    0.00243   -0.00533   -0.01451
  7 Cu   -0.00017   -0.00364    0.00223
  8 Cu   -0.00238   -0.00085    0.00221
  9 Cu   -0.00090   -0.00078    0.00155
 10 Cu   -0.00010   -0.00071    0.00172
 11 Cu    0.00137   -0.00119    0.00307
 12 Cu   -0.00042    0.00134   -0.00371
 13 Cu    0.00044   -0.00049   -0.00506
 14 Cu    0.00044    0.00146   -0.01510
 15 Cu   -0.00177   -0.00031   -0.00757
 16 Cu   -0.00051    0.00029    0.04371
 17 Cu    0.00188    0.00106    0.03779
 18 Cu    0.00027    0.00336    0.03784
 19 Cu   -0.00246    0.00163    0.04259
 20 Cu    0.00069   -0.00863    0.00022
 21 Cu    0.00749    0.00242    0.00084
 22 Cu   -0.00441    0.00479   -0.00117
 23 Cu    0.00010    0.00171    0.00087
 24 Cu   -0.00045    0.00209    0.00414
 25 Cu    0.00017    0.00124    0.00404
 26 Cu   -0.00111    0.00053    0.00530
 27 Cu   -0.00138    0.00001   -0.00159
 28 Cu   -0.00066   -0.00004   -0.00304
 29 Cu   -0.00016    0.00041   -0.00559
 30 Cu   -0.00102    0.00065    0.04656
 31 Cu   -0.00269    0.00243    0.04287
 32 Cu    0.00140   -0.00233    0.00192
 33 Cu   -0.00257   -0.00349   -0.02762
 34 Cu    0.00041   -0.00054    0.00308
 35 Cu   -0.00170   -0.00072    0.00144
 36 Cu   -0.00259    0.00157   -0.00563
 37 Cu   -0.00209    0.00063   -0.00028
 38 Cu    0.00127    0.00365    0.04169
 39 Cu    0.00155    0.00087    0.04462
 40 Cu   -0.00336    0.00110   -0.00771
 41 Cu    0.00964    0.00342   -0.01019
 42 Cu    0.00318    0.00092   -0.01349
 43 Cu   -0.00230    0.00195    0.00151
 44 Cu   -0.00065    0.00236    0.00232
 45 Cu   -0.00010    0.00076    0.00180
 46 Cu   -0.00140    0.00040   -0.00655
 47 Cu   -0.00268   -0.00055   -0.00315
 48 H    -0.01099   -0.00651    0.00082
 49 H     0.00974   -0.00282    0.04287
 50 H     0.00652   -0.01676   -0.02712
 51 H     0.05457    0.00030   -0.00227
 52 H     0.05781   -0.01958   -0.02147
 53 H    -0.02105   -0.02099   -0.00491
 54 H     0.00444   -0.02196    0.03239
 55 H    -0.00728   -0.02620   -0.01846
 56 H     0.02654   -0.05184    0.09555
 57 H     0.02957   -0.04957   -0.03079
 58 H     0.04326    0.01021   -0.00067
 59 H    -0.00623    0.02891    0.00127
 60 H    -0.02293    0.00650    0.09076
 61 H     0.00977    0.01751   -0.00034
 62 H     0.00806    0.03505    0.02979
 63 H     0.09622    0.19145    0.11576
 64 H    -0.11857    0.19677   -0.06804
 65 O    -0.05252    0.01670   -0.08588
 66 O    -0.06367    0.02117    0.13448
 67 O    -0.00339    0.02120   -0.02102
 68 O     0.01810   -0.01142    0.03065
 69 O    -0.05515    0.05409    0.01910
 70 O     0.01738    0.01720   -0.12188
 71 O     0.01120    0.02697   -0.06770
 72 O     0.02899   -0.37471   -0.04505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167646    1.480136   14.199056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450194    3.701498   14.194129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737984    1.480499   14.202567    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024576    3.701483   14.199545    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309141    4.437975   16.315559    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024648    2.219300   16.323050    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737600    4.441846   16.288507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454802    2.219434   16.310476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735972    5.931765   14.198761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024405    8.156071   14.202509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307078    5.927828   14.207450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590162    8.155952   14.201126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597405    6.668900   16.307033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309043    8.899943   16.313897    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021395    6.669854   16.305703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305810    1.478066   14.201854    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590893    3.703147   14.198727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168038    4.441964   16.297301    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593955    2.217685   16.307513    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167306    5.930599   14.199644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452003    8.155810   14.197287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738001    8.896558   16.299335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451559    6.669733   16.309290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168647    8.897265   16.295325    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162561    1.275308   20.072778    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112379    2.151232   18.994805    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850896    2.161941   20.671263    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824692    4.281137   19.871098    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937946    4.156060   18.741753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612418    3.589352   20.053812    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952414    4.654474   18.953404    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405637    1.335855   20.610158    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419448    3.032090   20.446413    ( 0.0000,  0.0000,  0.0000)
  57 H      0.491160    5.922674   20.724456    ( 0.0000,  0.0000,  0.0000)
  58 H      6.826894    6.695999   20.959738    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802014    8.874106   20.045945    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002476    8.931430   19.009060    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688402    7.974105   20.412394    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010982    8.651166   18.975267    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710461    5.782818   20.381598    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630064    7.351804   20.537346    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299335    2.134723   19.974908    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836103    4.225576   19.744311    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110229    8.845307   19.947602    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856655    2.214329   20.986563    ( 0.0000,  0.0000,  0.0000)
  69 O      0.120088    6.788897   21.066514    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828383    8.923974   19.987275    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126182    4.451460   19.914012    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140169    6.533750   20.840778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:28  -3.83   +inf  -266.925507    3             
iter:   2  07:05:30  -4.65  -3.16  -266.921827    3             
iter:   3  07:06:33  -5.21  -3.28  -266.919076    3             
iter:   4  07:07:36  -4.54  -3.40  -266.915824    3             
iter:   5  07:08:39  -5.20  -3.53  -266.914309    3             
iter:   6  07:09:42  -5.58  -3.72  -266.914053    3             
iter:   7  07:10:45  -5.60  -4.04  -266.914387    3             
iter:   8  07:11:48  -6.48  -4.04  -266.914303    2             
iter:   9  07:12:51  -5.95  -4.09  -266.914063    3             
iter:  10  07:13:54  -7.03  -4.44  -266.914083    2             
iter:  11  07:14:57  -6.87  -4.59  -266.914030    2             
iter:  12  07:16:00  -7.36  -4.60  -266.914064    2             
iter:  13  07:17:03  -7.32  -4.86  -266.914038    2             
iter:  14  07:18:06  -7.68  -4.82  -266.914061    2             

Converged after 14 iterations.

Dipole moment: (22.251788, 5.721907, 0.124705) |e|*Ang

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

Kinetic:       -620.216561
Potential:     +464.822224
External:        +0.000000
XC:            -122.185563
Entropy (-ST):   -0.553735
Local:          +10.942706
--------------------------
Free energy:   -267.190928
Extrapolated:  -266.914061

Fermi level: -2.21969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46469    0.23014
  0   295     -2.43106    0.22306
  0   296     -2.40676    0.21664
  0   297     -2.25774    0.14850

  1   294     -2.51885    0.23805
  1   295     -2.50470    0.23633
  1   296     -2.45667    0.22862
  1   297     -2.35753    0.19968


No gap

Forces in eV/Ang:
  0 Cu    0.00103   -0.00172    0.04133
  1 Cu    0.00272    0.00189    0.04147
  2 Cu    0.00050   -0.00189    0.04278
  3 Cu    0.00141    0.00319    0.04395
  4 Cu    0.00711   -0.00435   -0.01814
  5 Cu    0.00655    0.00122   -0.00789
  6 Cu    0.00302   -0.00482   -0.01469
  7 Cu    0.00037   -0.00391    0.00231
  8 Cu   -0.00197   -0.00054    0.00191
  9 Cu   -0.00031    0.00131    0.00095
 10 Cu    0.00081   -0.00088    0.00074
 11 Cu    0.00133    0.00062    0.00131
 12 Cu    0.00128    0.00021    0.00029
 13 Cu    0.00098   -0.00360    0.00128
 14 Cu    0.00088    0.00030   -0.00365
 15 Cu   -0.00178   -0.00342   -0.00060
 16 Cu   -0.00020   -0.00002    0.04384
 17 Cu    0.00191    0.00169    0.03758
 18 Cu    0.00025    0.00332    0.03822
 19 Cu   -0.00195    0.00195    0.04277
 20 Cu    0.00102   -0.00958    0.00104
 21 Cu    0.00804    0.00266    0.00190
 22 Cu   -0.00423    0.00515    0.00023
 23 Cu    0.00002    0.00154   -0.00034
 24 Cu   -0.00066    0.00013    0.00348
 25 Cu   -0.00038    0.00120    0.00112
 26 Cu   -0.00145   -0.00010    0.00438
 27 Cu   -0.00103    0.00142    0.00393
 28 Cu   -0.00137    0.00091    0.00363
 29 Cu    0.00057    0.00383   -0.00135
 30 Cu   -0.00031    0.00087    0.04534
 31 Cu   -0.00281    0.00186    0.04158
 32 Cu    0.00155   -0.00284    0.00116
 33 Cu   -0.00291   -0.00293   -0.02802
 34 Cu   -0.00005   -0.00020    0.00328
 35 Cu   -0.00159    0.00033    0.00028
 36 Cu   -0.00410    0.00031   -0.00337
 37 Cu   -0.00144   -0.00163    0.00296
 38 Cu    0.00096    0.00347    0.04167
 39 Cu    0.00104    0.00117    0.04480
 40 Cu   -0.00302    0.00014   -0.00726
 41 Cu    0.00995    0.00262   -0.00966
 42 Cu    0.00320    0.00147   -0.01274
 43 Cu   -0.00073    0.00127   -0.00100
 44 Cu   -0.00001    0.00003    0.00160
 45 Cu    0.00027    0.00101    0.00307
 46 Cu   -0.00137    0.00435   -0.00195
 47 Cu   -0.00163    0.00012    0.00420
 48 H    -0.05001    0.05212   -0.01426
 49 H    -0.02703    0.00554   -0.14436
 50 H     0.00898   -0.00754   -0.03699
 51 H    -0.03791    0.00197    0.01850
 52 H     0.03824   -0.00061    0.22023
 53 H     0.02831    0.07350   -0.01874
 54 H    -0.01901    0.00920   -0.10170
 55 H     0.01631    0.01705   -0.00626
 56 H     0.00680   -0.01471    0.08364
 57 H    -0.04147    0.10761    0.02651
 58 H    -0.06224   -0.00947   -0.01467
 59 H     0.04108    0.03310   -0.01173
 60 H     0.02844    0.01327   -0.22011
 61 H    -0.00048    0.01228    0.00311
 62 H    -0.00189    0.02283   -0.05764
 63 H    -0.27908   -0.47514   -0.28075
 64 H     0.29564   -0.46915    0.17466
 65 O     0.02903   -0.04926    0.12688
 66 O     0.07873   -0.03345   -0.15154
 67 O     0.02057    0.05528    0.06872
 68 O     0.00716   -0.08068    0.03688
 69 O     0.14246   -0.09562   -0.04178
 70 O    -0.08076   -0.01269    0.23911
 71 O    -0.04959   -0.09310    0.09108
 72 O    -0.02780    1.05904    0.11968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167653    1.480133   14.199075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450223    3.701520   14.194147    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738010    1.480491   14.202565    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024597    3.701499   14.199575    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309200    4.437980   16.315528    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024699    2.219257   16.323031    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737635    4.441831   16.288589    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454827    2.219403   16.310473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735994    5.931754   14.198771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024414    8.156064   14.202533    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307091    5.927837   14.207450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590167    8.155941   14.201159    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597432    6.668913   16.307059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309063    8.899944   16.313902    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021435    6.669887   16.305661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305829    1.478066   14.201879    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590907    3.703153   14.198732    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168049    4.441966   16.297282    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593979    2.217664   16.307517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167321    5.930603   14.199630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452028    8.155793   14.197294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738038    8.896564   16.299331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451586    6.669771   16.309255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168667    8.897260   16.295336    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162297    1.275785   20.072595    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112127    2.151155   18.993347    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850817    2.162064   20.671053    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824242    4.281126   19.871222    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937727    4.155905   18.743490    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612856    3.590093   20.053662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952222    4.654642   18.952431    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405824    1.336260   20.610158    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419192    3.032498   20.446367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490530    5.923815   20.724935    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825962    6.695777   20.959586    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802491    8.874078   20.045791    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002825    8.931360   19.006618    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688245    7.973958   20.412465    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010886    8.650991   18.974585    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707335    5.777245   20.378312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633338    7.346275   20.539331    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300032    2.134092   19.976437    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836888    4.225086   19.741966    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110464    8.845537   19.948331    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856518    2.213787   20.986575    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121477    6.787744   21.066090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827474    8.923529   19.990011    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125677    4.450393   19.915195    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139761    6.545467   20.842148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:53  -4.18   +inf  -266.929358    3             
iter:   2  07:21:56  -5.22  -3.42  -266.928626    3             
iter:   3  07:22:59  -5.57  -3.50  -266.927681    2             
iter:   4  07:24:02  -4.78  -3.54  -266.926104    3             
iter:   5  07:25:05  -5.65  -3.75  -266.925394    3             
iter:   6  07:26:08  -5.86  -4.03  -266.925262    3             
iter:   7  07:27:11  -6.24  -4.28  -266.925148    2             
iter:   8  07:28:14  -6.67  -4.29  -266.925132    2             
iter:   9  07:29:17  -6.62  -4.39  -266.925200    2             
iter:  10  07:30:20  -7.92  -4.70  -266.925181    2             

Converged after 10 iterations.

Dipole moment: (22.213969, 5.738726, 0.120837) |e|*Ang

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

Kinetic:       -620.456636
Potential:     +464.995374
External:        +0.000000
XC:            -122.123115
Entropy (-ST):   -0.553763
Local:          +10.936077
--------------------------
Free energy:   -267.202063
Extrapolated:  -266.925181

Fermi level: -2.22306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46805    0.23014
  0   295     -2.43451    0.22308
  0   296     -2.41006    0.21661
  0   297     -2.26110    0.14849

  1   294     -2.52222    0.23805
  1   295     -2.50808    0.23633
  1   296     -2.46004    0.22863
  1   297     -2.36075    0.19962


No gap

Forces in eV/Ang:
  0 Cu    0.00109   -0.00183    0.04099
  1 Cu    0.00245    0.00240    0.04101
  2 Cu    0.00074   -0.00196    0.04245
  3 Cu    0.00174    0.00368    0.04349
  4 Cu    0.00727   -0.00440   -0.01948
  5 Cu    0.00672    0.00132   -0.00853
  6 Cu    0.00297   -0.00474   -0.01555
  7 Cu    0.00032   -0.00378    0.00166
  8 Cu   -0.00238   -0.00074    0.00271
  9 Cu   -0.00099    0.00076    0.00118
 10 Cu    0.00078   -0.00133    0.00123
 11 Cu    0.00186    0.00013    0.00138
 12 Cu   -0.00059    0.00051   -0.00114
 13 Cu   -0.00001   -0.00136   -0.00045
 14 Cu    0.00068   -0.00021   -0.00498
 15 Cu   -0.00116   -0.00127   -0.00251
 16 Cu   -0.00046    0.00012    0.04323
 17 Cu    0.00180    0.00120    0.03694
 18 Cu    0.00033    0.00338    0.03734
 19 Cu   -0.00215    0.00144    0.04217
 20 Cu    0.00087   -0.00965    0.00043
 21 Cu    0.00816    0.00258    0.00057
 22 Cu   -0.00437    0.00502   -0.00074
 23 Cu    0.00003    0.00218   -0.00022
 24 Cu   -0.00039    0.00059    0.00397
 25 Cu    0.00007    0.00143    0.00134
 26 Cu   -0.00153    0.00022    0.00544
 27 Cu   -0.00139    0.00210    0.00169
 28 Cu   -0.00025    0.00001    0.00075
 29 Cu    0.00093    0.00227   -0.00214
 30 Cu   -0.00064    0.00076    0.04504
 31 Cu   -0.00286    0.00235    0.04132
 32 Cu    0.00146   -0.00267    0.00092
 33 Cu   -0.00297   -0.00290   -0.02880
 34 Cu    0.00026   -0.00045    0.00364
 35 Cu   -0.00160    0.00003    0.00033
 36 Cu   -0.00245    0.00047   -0.00357
 37 Cu   -0.00145   -0.00191    0.00071
 38 Cu    0.00114    0.00358    0.04112
 39 Cu    0.00131    0.00067    0.04417
 40 Cu   -0.00301    0.00014   -0.00795
 41 Cu    0.01011    0.00266   -0.01048
 42 Cu    0.00324    0.00139   -0.01408
 43 Cu   -0.00133    0.00153   -0.00053
 44 Cu   -0.00034    0.00053    0.00243
 45 Cu    0.00048    0.00113    0.00174
 46 Cu   -0.00163    0.00248   -0.00352
 47 Cu   -0.00308   -0.00015    0.00080
 48 H    -0.02446    0.01158   -0.00407
 49 H    -0.00352    0.00263   -0.02370
 50 H     0.00979   -0.01281   -0.03394
 51 H     0.00088    0.00129    0.01013
 52 H     0.05445   -0.01136    0.06615
 53 H    -0.00871    0.00435   -0.00565
 54 H    -0.00351   -0.01045   -0.01488
 55 H    -0.00134   -0.01420   -0.01518
 56 H     0.02142   -0.04319    0.09640
 57 H     0.00318    0.01290   -0.00973
 58 H     0.00822    0.00941   -0.00507
 59 H    -0.00014    0.03349   -0.00181
 60 H    -0.00905    0.01134   -0.00436
 61 H     0.00743    0.01967    0.00021
 62 H     0.00492    0.03509    0.00412
 63 H     0.02895    0.07402    0.05494
 64 H    -0.01334    0.03728   -0.00969
 65 O    -0.03087   -0.00345   -0.01626
 66 O     0.01547    0.00309    0.03790
 67 O    -0.00078    0.02955    0.00379
 68 O     0.01369   -0.03275    0.03295
 69 O     0.01415    0.00146   -0.00401
 70 O     0.00035    0.01059   -0.01688
 71 O    -0.00618   -0.00185   -0.01631
 72 O    -0.01852   -0.09078   -0.04241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167654    1.480131   14.199082    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450229    3.701524   14.194152    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738016    1.480488   14.202566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024603    3.701501   14.199582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309210    4.437982   16.315516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024709    2.219253   16.323021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737644    4.441826   16.288607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454836    2.219402   16.310467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735999    5.931752   14.198773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024417    8.156063   14.202541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307095    5.927839   14.207450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590169    8.155940   14.201170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597438    6.668919   16.307059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309071    8.899942   16.313895    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021446    6.669891   16.305648    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305835    1.478065   14.201886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590910    3.703154   14.198733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168057    4.441968   16.297278    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593985    2.217658   16.307511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167323    5.930605   14.199628    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452033    8.155790   14.197298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738048    8.896565   16.299326    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451592    6.669775   16.309242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168669    8.897258   16.295329    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162306    1.275789   20.072577    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112131    2.151126   18.993326    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850798    2.162081   20.671012    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824239    4.281121   19.871228    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937712    4.155834   18.743481    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612861    3.590081   20.053662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952218    4.654629   18.952435    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405821    1.336275   20.610133    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419166    3.032524   20.446382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490497    5.923831   20.724954    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825926    6.695774   20.959576    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802494    8.874068   20.045780    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002807    8.931334   19.006618    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688227    7.973939   20.412474    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010881    8.650978   18.974590    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707424    5.777400   20.378437    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633282    7.346322   20.539306    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300040    2.134064   19.976414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836903    4.225065   19.741909    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110462    8.845518   19.948329    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856500    2.213790   20.986563    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121458    6.787731   21.066092    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827477    8.923480   19.989972    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125674    4.450385   19.915189    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139685    6.545145   20.842034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:11  -5.46   +inf  -266.926389    2             
iter:   2  07:35:14  -5.59  -3.81  -266.925682    2             
iter:   3  07:36:17  -6.41  -3.88  -266.925294    2             
iter:   4  07:37:20  -6.42  -4.67  -266.925230    2             
iter:   5  07:38:23  -7.41  -5.07  -266.925228    2             

Converged after 5 iterations.

Dipole moment: (22.214656, 5.744649, 0.120549) |e|*Ang

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

Kinetic:       -620.332693
Potential:     +464.881516
External:        +0.000000
XC:            -122.141557
Entropy (-ST):   -0.553757
Local:          +10.944385
--------------------------
Free energy:   -267.202107
Extrapolated:  -266.925228

Fermi level: -2.22306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46808    0.23014
  0   295     -2.43450    0.22308
  0   296     -2.41007    0.21662
  0   297     -2.26109    0.14849

  1   294     -2.52220    0.23805
  1   295     -2.50804    0.23633
  1   296     -2.46002    0.22862
  1   297     -2.36079    0.19964


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00187    0.04152
  1 Cu    0.00286    0.00180    0.04171
  2 Cu    0.00039   -0.00202    0.04272
  3 Cu    0.00112    0.00312    0.04423
  4 Cu    0.00692   -0.00362   -0.01827
  5 Cu    0.00646    0.00121   -0.00866
  6 Cu    0.00305   -0.00421   -0.01510
  7 Cu    0.00029   -0.00392    0.00150
  8 Cu   -0.00151    0.00043    0.00098
  9 Cu   -0.00050    0.00207   -0.00045
 10 Cu    0.00045   -0.00019   -0.00013
 11 Cu    0.00093    0.00133   -0.00027
 12 Cu    0.00127   -0.00001   -0.00098
 13 Cu    0.00090   -0.00254    0.00022
 14 Cu    0.00077    0.00063   -0.00577
 15 Cu   -0.00204   -0.00287   -0.00203
 16 Cu    0.00009    0.00004    0.04436
 17 Cu    0.00210    0.00177    0.03791
 18 Cu    0.00006    0.00348    0.03889
 19 Cu   -0.00191    0.00210    0.04324
 20 Cu    0.00108   -0.01016    0.00033
 21 Cu    0.00781    0.00265    0.00191
 22 Cu   -0.00400    0.00518    0.00003
 23 Cu   -0.00046    0.00092   -0.00170
 24 Cu   -0.00116   -0.00051    0.00224
 25 Cu   -0.00039    0.00030   -0.00029
 26 Cu   -0.00121   -0.00083    0.00298
 27 Cu   -0.00089    0.00039    0.00234
 28 Cu   -0.00155    0.00094    0.00252
 29 Cu    0.00021    0.00302   -0.00243
 30 Cu   -0.00007    0.00076    0.04529
 31 Cu   -0.00265    0.00173    0.04175
 32 Cu    0.00176   -0.00286    0.00014
 33 Cu   -0.00270   -0.00232   -0.02833
 34 Cu   -0.00031    0.00064    0.00211
 35 Cu   -0.00125    0.00115   -0.00077
 36 Cu   -0.00454    0.00040   -0.00458
 37 Cu   -0.00155   -0.00072    0.00191
 38 Cu    0.00086    0.00354    0.04226
 39 Cu    0.00082    0.00126    0.04528
 40 Cu   -0.00289   -0.00044   -0.00797
 41 Cu    0.00980    0.00194   -0.00995
 42 Cu    0.00322    0.00146   -0.01257
 43 Cu   -0.00041    0.00036   -0.00211
 44 Cu    0.00008   -0.00067    0.00072
 45 Cu   -0.00005    0.00089    0.00121
 46 Cu   -0.00148    0.00356   -0.00392
 47 Cu   -0.00135    0.00030    0.00248
 48 H    -0.02423    0.01142   -0.00360
 49 H    -0.00325    0.00300   -0.02287
 50 H     0.01046   -0.01304   -0.03379
 51 H     0.00069    0.00078    0.00881
 52 H     0.05388   -0.01221    0.06345
 53 H    -0.00868    0.00364   -0.00548
 54 H    -0.00336   -0.01042   -0.01509
 55 H    -0.00248   -0.01611   -0.01536
 56 H     0.02188   -0.04465    0.09618
 57 H     0.00419    0.01073   -0.01029
 58 H     0.00699    0.01040   -0.00497
 59 H     0.00120    0.03311   -0.00061
 60 H    -0.00794    0.01062   -0.00421
 61 H     0.00860    0.02105   -0.00066
 62 H     0.00476    0.03513    0.00429
 63 H     0.02188    0.06107    0.04709
 64 H    -0.00958    0.03025   -0.00757
 65 O    -0.03004   -0.00194   -0.01338
 66 O     0.01150   -0.00500    0.03212
 67 O    -0.00042    0.03021    0.00512
 68 O     0.01321   -0.03220    0.03225
 69 O     0.01473   -0.00247   -0.00503
 70 O     0.00380    0.00512   -0.00872
 71 O    -0.00747   -0.00173   -0.01403
 72 O    -0.01945   -0.07778   -0.04060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167658    1.480132   14.199090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450241    3.701535   14.194158    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738028    1.480485   14.202564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024614    3.701510   14.199593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309236    4.437985   16.315492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024732    2.219240   16.323004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737661    4.441818   16.288639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454850    2.219394   16.310457    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736009    5.931746   14.198774    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024420    8.156058   14.202550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307103    5.927842   14.207446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590172    8.155933   14.201185    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597452    6.668924   16.307062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309084    8.899941   16.313886    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021467    6.669900   16.305622    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305845    1.478067   14.201896    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590918    3.703159   14.198733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168066    4.441970   16.297264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593998    2.217650   16.307503    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167330    5.930605   14.199619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452045    8.155781   14.197301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738067    8.896568   16.299314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451605    6.669787   16.309215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168676    8.897256   16.295321    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162323    1.275795   20.072545    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112140    2.151070   18.993286    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850763    2.162114   20.670927    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824233    4.281110   19.871237    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937683    4.155691   18.743459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612873    3.590057   20.053662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952210    4.654602   18.952442    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405811    1.336296   20.610083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419117    3.032569   20.446418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490437    5.923856   20.724988    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825854    6.695772   20.959555    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802504    8.874050   20.045763    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002773    8.931282   19.006618    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688195    7.973908   20.412491    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010871    8.650955   18.974600    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707581    5.777672   20.378664    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633183    7.346396   20.539263    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300056    2.134013   19.976376    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836923    4.224999   19.741783    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110460    8.845484   19.948328    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856465    2.213796   20.986539    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121423    6.787692   21.066091    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827492    8.923366   19.989918    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125664    4.450368   19.915182    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139530    6.544541   20.841811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:08  -5.68   +inf  -266.926624    3             
iter:   2  07:42:11  -5.37  -3.69  -266.925929    2             
iter:   3  07:43:14  -6.28  -3.78  -266.925293    2             
iter:   4  07:44:17  -7.12  -4.81  -266.925288    2             
iter:   5  07:45:20  -7.48  -5.04  -266.925264    2             

Converged after 5 iterations.

Dipole moment: (22.215303, 5.758475, 0.121299) |e|*Ang

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

Kinetic:       -620.293547
Potential:     +464.850399
External:        +0.000000
XC:            -122.151154
Entropy (-ST):   -0.553774
Local:          +10.945925
--------------------------
Free energy:   -267.202151
Extrapolated:  -266.925264

Fermi level: -2.22278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46782    0.23015
  0   295     -2.43425    0.22308
  0   296     -2.40980    0.21662
  0   297     -2.26083    0.14850

  1   294     -2.52193    0.23805
  1   295     -2.50778    0.23633
  1   296     -2.45976    0.22862
  1   297     -2.36044    0.19961


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00197    0.04084
  1 Cu    0.00257    0.00221    0.04094
  2 Cu    0.00070   -0.00210    0.04210
  3 Cu    0.00149    0.00352    0.04349
  4 Cu    0.00703   -0.00379   -0.01938
  5 Cu    0.00665    0.00133   -0.00910
  6 Cu    0.00295   -0.00428   -0.01575
  7 Cu    0.00018   -0.00380    0.00106
  8 Cu   -0.00182    0.00007    0.00110
  9 Cu   -0.00082    0.00143   -0.00013
 10 Cu    0.00039   -0.00043   -0.00022
 11 Cu    0.00127    0.00082   -0.00010
 12 Cu    0.00072    0.00010   -0.00218
 13 Cu    0.00058   -0.00220   -0.00088
 14 Cu    0.00050    0.00041   -0.00727
 15 Cu   -0.00196   -0.00235   -0.00308
 16 Cu   -0.00027    0.00018    0.04342
 17 Cu    0.00199    0.00129    0.03696
 18 Cu    0.00017    0.00353    0.03775
 19 Cu   -0.00217    0.00161    0.04228
 20 Cu    0.00094   -0.01010   -0.00021
 21 Cu    0.00787    0.00257    0.00072
 22 Cu   -0.00411    0.00506   -0.00091
 23 Cu   -0.00036    0.00134   -0.00149
 24 Cu   -0.00084   -0.00008    0.00223
 25 Cu   -0.00013    0.00064    0.00005
 26 Cu   -0.00124   -0.00038    0.00349
 27 Cu   -0.00094    0.00102    0.00106
 28 Cu   -0.00089    0.00063    0.00123
 29 Cu    0.00046    0.00274   -0.00349
 30 Cu   -0.00043    0.00065    0.04469
 31 Cu   -0.00272    0.00219    0.04113
 32 Cu    0.00171   -0.00272    0.00001
 33 Cu   -0.00268   -0.00242   -0.02896
 34 Cu   -0.00001    0.00030    0.00204
 35 Cu   -0.00132    0.00067   -0.00076
 36 Cu   -0.00379    0.00038   -0.00538
 37 Cu   -0.00139   -0.00114    0.00058
 38 Cu    0.00111    0.00367    0.04129
 39 Cu    0.00117    0.00083    0.04430
 40 Cu   -0.00285   -0.00032   -0.00853
 41 Cu    0.00990    0.00210   -0.01078
 42 Cu    0.00330    0.00137   -0.01392
 43 Cu   -0.00083    0.00075   -0.00175
 44 Cu   -0.00025   -0.00012    0.00079
 45 Cu   -0.00007    0.00100    0.00047
 46 Cu   -0.00182    0.00313   -0.00462
 47 Cu   -0.00205    0.00015    0.00119
 48 H    -0.02360    0.01027   -0.00362
 49 H    -0.00323    0.00285   -0.02331
 50 H     0.00969   -0.01297   -0.03362
 51 H     0.00302    0.00053    0.00800
 52 H     0.05400   -0.01282    0.06054
 53 H    -0.00855    0.00386   -0.00569
 54 H    -0.00343   -0.01039   -0.01568
 55 H    -0.00212   -0.01514   -0.01523
 56 H     0.02138   -0.04377    0.09525
 57 H     0.00488    0.00847   -0.01124
 58 H     0.00884    0.00941   -0.00504
 59 H     0.00067    0.03285   -0.00096
 60 H    -0.00754    0.01054   -0.00756
 61 H     0.00862    0.02087   -0.00083
 62 H     0.00464    0.03487    0.00349
 63 H     0.00399    0.02892    0.02742
 64 H    -0.00085    0.01360   -0.00260
 65 O    -0.03105   -0.00177   -0.01413
 66 O     0.00920   -0.00528    0.03834
 67 O     0.00012    0.03026    0.00537
 68 O     0.01415   -0.03329    0.03199
 69 O     0.01144    0.00138   -0.00429
 70 O     0.00267    0.00546   -0.00812
 71 O    -0.00739   -0.00221   -0.01406
 72 O    -0.01129   -0.03708   -0.02715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167665    1.480133   14.199101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450259    3.701552   14.194164    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738045    1.480481   14.202558    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024630    3.701524   14.199606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309276    4.437988   16.315453    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024767    2.219221   16.322975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737686    4.441807   16.288680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454869    2.219382   16.310438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736022    5.931737   14.198774    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024426    8.156051   14.202561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307115    5.927844   14.207438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590177    8.155923   14.201205    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597473    6.668931   16.307062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309103    8.899939   16.313870    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021497    6.669915   16.305579    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305860    1.478071   14.201909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590931    3.703167   14.198730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168079    4.441972   16.297240    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594016    2.217638   16.307489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167340    5.930604   14.199604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452062    8.155766   14.197302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738094    8.896573   16.299294    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451624    6.669805   16.309171    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168688    8.897252   16.295306    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162350    1.275802   20.072496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112154    2.150986   18.993225    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850709    2.162161   20.670800    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824231    4.281092   19.871247    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937642    4.155471   18.743414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612889    3.590021   20.053662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952199    4.654563   18.952449    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405796    1.336328   20.610006    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419044    3.032636   20.446473    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490350    5.923883   20.725035    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825749    6.695766   20.959524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802520    8.874024   20.045737    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002725    8.931203   19.006606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688149    7.973863   20.412514    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010854    8.650920   18.974613    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707743    5.777954   20.378927    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633069    7.346439   20.539218    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300076    2.133938   19.976320    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836938    4.224886   19.741608    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110459    8.845435   19.948330    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856415    2.213800   20.986502    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121360    6.787642   21.066092    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827517    8.923188   19.989851    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125647    4.450341   19.915174    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139324    6.543791   20.841522    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:06  -5.24   +inf  -266.929252    3             
iter:   2  07:49:09  -4.88  -3.45  -266.927557    2             
iter:   3  07:50:12  -5.78  -3.54  -266.925301    2             
iter:   4  07:51:15  -6.59  -4.70  -266.925268    2             
iter:   5  07:52:18  -7.45  -4.95  -266.925241    2             

Converged after 5 iterations.

Dipole moment: (22.216494, 5.779375, 0.121534) |e|*Ang

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

Kinetic:       -620.235875
Potential:     +464.804442
External:        +0.000000
XC:            -122.164033
Entropy (-ST):   -0.553771
Local:          +10.947110
--------------------------
Free energy:   -267.202127
Extrapolated:  -266.925241

Fermi level: -2.22265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46768    0.23014
  0   295     -2.43412    0.22308
  0   296     -2.40967    0.21662
  0   297     -2.26069    0.14849

  1   294     -2.52180    0.23805
  1   295     -2.50765    0.23633
  1   296     -2.45962    0.22862
  1   297     -2.36029    0.19960


No gap

Forces in eV/Ang:
  0 Cu    0.00097   -0.00206    0.04083
  1 Cu    0.00241    0.00246    0.04093
  2 Cu    0.00087   -0.00215    0.04210
  3 Cu    0.00165    0.00372    0.04347
  4 Cu    0.00708   -0.00375   -0.01941
  5 Cu    0.00675    0.00140   -0.00894
  6 Cu    0.00285   -0.00423   -0.01564
  7 Cu    0.00011   -0.00374    0.00119
  8 Cu   -0.00185    0.00001    0.00071
  9 Cu   -0.00096    0.00118   -0.00064
 10 Cu    0.00032   -0.00048   -0.00063
 11 Cu    0.00132    0.00063   -0.00066
 12 Cu    0.00097    0.00008   -0.00214
 13 Cu    0.00080   -0.00228   -0.00120
 14 Cu    0.00057    0.00062   -0.00763
 15 Cu   -0.00229   -0.00260   -0.00351
 16 Cu   -0.00043    0.00025    0.04324
 17 Cu    0.00195    0.00106    0.03685
 18 Cu    0.00022    0.00358    0.03753
 19 Cu   -0.00231    0.00138    0.04210
 20 Cu    0.00083   -0.01014   -0.00009
 21 Cu    0.00785    0.00248    0.00058
 22 Cu   -0.00419    0.00498   -0.00094
 23 Cu   -0.00036    0.00141   -0.00188
 24 Cu   -0.00070    0.00010    0.00183
 25 Cu   -0.00002    0.00066   -0.00020
 26 Cu   -0.00123   -0.00021    0.00309
 27 Cu   -0.00098    0.00089    0.00081
 28 Cu   -0.00084    0.00069    0.00083
 29 Cu    0.00058    0.00276   -0.00348
 30 Cu   -0.00064    0.00059    0.04470
 31 Cu   -0.00275    0.00246    0.04112
 32 Cu    0.00170   -0.00263    0.00036
 33 Cu   -0.00260   -0.00240   -0.02882
 34 Cu    0.00002    0.00021    0.00164
 35 Cu   -0.00136    0.00052   -0.00097
 36 Cu   -0.00432    0.00042   -0.00568
 37 Cu   -0.00145   -0.00102    0.00017
 38 Cu    0.00122    0.00373    0.04110
 39 Cu    0.00135    0.00060    0.04412
 40 Cu   -0.00280   -0.00030   -0.00839
 41 Cu    0.00997    0.00207   -0.01074
 42 Cu    0.00342    0.00128   -0.01403
 43 Cu   -0.00102    0.00081   -0.00189
 44 Cu   -0.00043    0.00015    0.00052
 45 Cu   -0.00022    0.00090   -0.00005
 46 Cu   -0.00201    0.00326   -0.00472
 47 Cu   -0.00204    0.00021    0.00079
 48 H    -0.02288    0.00896   -0.00340
 49 H    -0.00304    0.00266   -0.02315
 50 H     0.00920   -0.01312   -0.03338
 51 H     0.00514    0.00012    0.00689
 52 H     0.05403   -0.01381    0.05641
 53 H    -0.00862    0.00372   -0.00573
 54 H    -0.00359   -0.01036   -0.01625
 55 H    -0.00193   -0.01479   -0.01504
 56 H     0.02082   -0.04309    0.09413
 57 H     0.00587    0.00522   -0.01245
 58 H     0.01035    0.00819   -0.00508
 59 H     0.00062    0.03218   -0.00089
 60 H    -0.00699    0.01001   -0.01030
 61 H     0.00901    0.02120   -0.00115
 62 H     0.00459    0.03460    0.00309
 63 H    -0.01709   -0.00804    0.00443
 64 H     0.00860   -0.00521    0.00291
 65 O    -0.03169   -0.00079   -0.01371
 66 O     0.00569   -0.00863    0.04265
 67 O     0.00030    0.02982    0.00621
 68 O     0.01480   -0.03398    0.03167
 69 O     0.00868    0.00404   -0.00334
 70 O     0.00222    0.00355   -0.00444
 71 O    -0.00732   -0.00237   -0.01319
 72 O    -0.00191    0.01308   -0.01088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167674    1.480135   14.199112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450283    3.701574   14.194170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738067    1.480477   14.202547    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024652    3.701542   14.199621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309330    4.437993   16.315398    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024814    2.219194   16.322934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737719    4.441793   16.288728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454894    2.219364   16.310411    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736040    5.931724   14.198771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024434    8.156042   14.202574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307132    5.927848   14.207426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590185    8.155910   14.201229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597501    6.668940   16.307059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309129    8.899937   16.313848    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021538    6.669936   16.305518    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305879    1.478077   14.201922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590948    3.703176   14.198725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168093    4.441976   16.297204    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594041    2.217622   16.307467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167353    5.930603   14.199582    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452084    8.155748   14.197302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738129    8.896579   16.299262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451646    6.669831   16.309109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168704    8.897248   16.295283    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162389    1.275804   20.072433    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112174    2.150874   18.993142    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850636    2.162222   20.670629    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824242    4.281066   19.871253    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937591    4.155171   18.743335    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612911    3.589972   20.053662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952183    4.654509   18.952453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405777    1.336371   20.609903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418946    3.032725   20.446546    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490240    5.923900   20.725090    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825619    6.695754   20.959482    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802540    8.873987   20.045704    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002665    8.931095   19.006573    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688091    7.973807   20.412543    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010832    8.650875   18.974627    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707835    5.778107   20.379142    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632976    7.346383   20.539192    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300097    2.133845   19.976248    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836937    4.224714   19.741401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110459    8.845372   19.948338    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856355    2.213799   20.986452    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121260    6.787589   21.066096    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827549    8.922938   19.989785    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125624    4.450304   19.915168    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139101    6.543081   20.841229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:16  -5.16   +inf  -266.929673    3             
iter:   2  07:56:20  -4.82  -3.43  -266.927771    2             
iter:   3  07:57:23  -5.72  -3.52  -266.925223    2             
iter:   4  07:58:26  -6.51  -4.63  -266.925178    2             
iter:   5  07:59:29  -7.47  -4.89  -266.925155    2             

Converged after 5 iterations.

Dipole moment: (22.218714, 5.808119, 0.121381) |e|*Ang

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

Kinetic:       -620.240606
Potential:     +464.815671
External:        +0.000000
XC:            -122.170156
Entropy (-ST):   -0.553750
Local:          +10.946811
--------------------------
Free energy:   -267.202030
Extrapolated:  -266.925155

Fermi level: -2.22256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46753    0.23013
  0   295     -2.43400    0.22307
  0   296     -2.40956    0.21661
  0   297     -2.26058    0.14848

  1   294     -2.52169    0.23804
  1   295     -2.50759    0.23633
  1   296     -2.45952    0.22862
  1   297     -2.36023    0.19961


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00186    0.04114
  1 Cu    0.00270    0.00201    0.04126
  2 Cu    0.00054   -0.00199    0.04232
  3 Cu    0.00133    0.00333    0.04379
  4 Cu    0.00703   -0.00372   -0.01877
  5 Cu    0.00657    0.00128   -0.00875
  6 Cu    0.00300   -0.00433   -0.01527
  7 Cu    0.00030   -0.00386    0.00142
  8 Cu   -0.00163    0.00010    0.00108
  9 Cu   -0.00077    0.00123    0.00009
 10 Cu    0.00025   -0.00027    0.00010
 11 Cu    0.00092    0.00065   -0.00000
 12 Cu    0.00023   -0.00002   -0.00084
 13 Cu    0.00015   -0.00188    0.00024
 14 Cu    0.00039    0.00065   -0.00693
 15 Cu   -0.00187   -0.00216   -0.00214
 16 Cu   -0.00013    0.00006    0.04381
 17 Cu    0.00203    0.00154    0.03733
 18 Cu    0.00013    0.00346    0.03821
 19 Cu   -0.00205    0.00185    0.04268
 20 Cu    0.00101   -0.01004    0.00020
 21 Cu    0.00785    0.00257    0.00135
 22 Cu   -0.00407    0.00507   -0.00048
 23 Cu   -0.00049    0.00129   -0.00123
 24 Cu   -0.00088    0.00003    0.00217
 25 Cu   -0.00023    0.00058    0.00016
 26 Cu   -0.00118   -0.00027    0.00323
 27 Cu   -0.00101    0.00079    0.00187
 28 Cu   -0.00114    0.00073    0.00222
 29 Cu    0.00006    0.00244   -0.00215
 30 Cu   -0.00027    0.00076    0.04490
 31 Cu   -0.00270    0.00195    0.04138
 32 Cu    0.00173   -0.00276    0.00030
 33 Cu   -0.00265   -0.00242   -0.02847
 34 Cu   -0.00021    0.00024    0.00200
 35 Cu   -0.00128    0.00052   -0.00067
 36 Cu   -0.00358    0.00031   -0.00435
 37 Cu   -0.00143   -0.00088    0.00160
 38 Cu    0.00101    0.00356    0.04171
 39 Cu    0.00101    0.00104    0.04472
 40 Cu   -0.00288   -0.00028   -0.00814
 41 Cu    0.00989    0.00205   -0.01022
 42 Cu    0.00331    0.00140   -0.01331
 43 Cu   -0.00076    0.00070   -0.00147
 44 Cu   -0.00035    0.00008    0.00089
 45 Cu   -0.00026    0.00102    0.00146
 46 Cu   -0.00163    0.00280   -0.00343
 47 Cu   -0.00180    0.00029    0.00221
 48 H    -0.02212    0.00738   -0.00319
 49 H    -0.00285    0.00245   -0.02295
 50 H     0.00865   -0.01338   -0.03313
 51 H     0.00662   -0.00041    0.00573
 52 H     0.05385   -0.01500    0.05227
 53 H    -0.00871    0.00350   -0.00585
 54 H    -0.00366   -0.01042   -0.01670
 55 H    -0.00172   -0.01452   -0.01489
 56 H     0.02021   -0.04267    0.09286
 57 H     0.00661    0.00234   -0.01356
 58 H     0.01177    0.00718   -0.00508
 59 H     0.00051    0.03141   -0.00085
 60 H    -0.00653    0.00944   -0.01257
 61 H     0.00936    0.02165   -0.00156
 62 H     0.00455    0.03434    0.00282
 63 H    -0.03632   -0.04060   -0.01641
 64 H     0.01576   -0.01938    0.00717
 65 O    -0.03292    0.00059   -0.01454
 66 O     0.00268   -0.01080    0.04908
 67 O     0.00029    0.02933    0.00642
 68 O     0.01580   -0.03455    0.03118
 69 O     0.00518    0.00737   -0.00221
 70 O     0.00119    0.00278   -0.00225
 71 O    -0.00711   -0.00231   -0.01299
 72 O     0.01024    0.06945    0.00867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167686    1.480139   14.199126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450312    3.701601   14.194179    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738093    1.480472   14.202534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024677    3.701563   14.199639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309396    4.437998   16.315334    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024871    2.219161   16.322888    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737759    4.441777   16.288786    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454924    2.219342   16.310380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736062    5.931709   14.198769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024443    8.156030   14.202588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307152    5.927851   14.207412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590194    8.155895   14.201257    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597535    6.668950   16.307056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309161    8.899936   16.313823    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021588    6.669961   16.305446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305903    1.478083   14.201938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590969    3.703188   14.198718    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168111    4.441981   16.297161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594072    2.217604   16.307442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167370    5.930601   14.199556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452111    8.155726   14.197301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738171    8.896586   16.299225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451675    6.669861   16.309037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168724    8.897244   16.295259    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162442    1.275795   20.072356    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112200    2.150735   18.993040    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850542    2.162295   20.670418    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824269    4.281029   19.871251    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937528    4.154790   18.743205    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612938    3.589911   20.053660    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952162    4.654443   18.952454    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405754    1.336425   20.609777    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418821    3.032836   20.446631    ( 0.0000,  0.0000,  0.0000)
  57 H      0.490113    5.923898   20.725147    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825470    6.695731   20.959429    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802565    8.873937   20.045664    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002594    8.930956   19.006509    ( 0.0000,  0.0000,  0.0000)
  61 H      0.688023    7.973741   20.412574    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010805    8.650819   18.974641    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707785    5.778013   20.379230    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632930    7.346178   20.539200    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300115    2.133739   19.976157    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836909    4.224475   19.741189    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110461    8.845292   19.948352    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856288    2.213789   20.986388    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121111    6.787546   21.066110    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827585    8.922617   19.989727    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125594    4.450257   19.915165    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138909    6.542625   20.841007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:22  -5.63   +inf  -266.926608    2             
iter:   2  08:02:26  -5.32  -3.68  -266.925834    2             
iter:   3  08:03:29  -6.23  -3.75  -266.925090    2             
iter:   4  08:04:32  -7.05  -4.94  -266.925082    2             
iter:   5  08:05:35  -7.97  -5.18  -266.925074    2             

Converged after 5 iterations.

Dipole moment: (22.222208, 5.844756, 0.121662) |e|*Ang

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

Kinetic:       -620.230039
Potential:     +464.812966
External:        +0.000000
XC:            -122.175404
Entropy (-ST):   -0.553748
Local:          +10.944277
--------------------------
Free energy:   -267.201947
Extrapolated:  -266.925074

Fermi level: -2.22220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46715    0.23013
  0   295     -2.43362    0.22307
  0   296     -2.40919    0.21661
  0   297     -2.26021    0.14847

  1   294     -2.52132    0.23804
  1   295     -2.50724    0.23633
  1   296     -2.45915    0.22862
  1   297     -2.35992    0.19963


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00171    0.04130
  1 Cu    0.00298    0.00155    0.04149
  2 Cu    0.00023   -0.00187    0.04243
  3 Cu    0.00100    0.00290    0.04400
  4 Cu    0.00698   -0.00372   -0.01817
  5 Cu    0.00639    0.00117   -0.00866
  6 Cu    0.00313   -0.00446   -0.01504
  7 Cu    0.00047   -0.00399    0.00153
  8 Cu   -0.00132    0.00022    0.00111
  9 Cu   -0.00055    0.00127    0.00046
 10 Cu    0.00013   -0.00003    0.00054
 11 Cu    0.00047    0.00068    0.00031
 12 Cu   -0.00031   -0.00014   -0.00028
 13 Cu   -0.00038   -0.00147    0.00093
 14 Cu    0.00027    0.00076   -0.00723
 15 Cu   -0.00153   -0.00182   -0.00153
 16 Cu    0.00017   -0.00010    0.04423
 17 Cu    0.00210    0.00201    0.03768
 18 Cu    0.00005    0.00334    0.03877
 19 Cu   -0.00180    0.00233    0.04312
 20 Cu    0.00120   -0.00991    0.00032
 21 Cu    0.00785    0.00265    0.00197
 22 Cu   -0.00395    0.00519   -0.00018
 23 Cu   -0.00061    0.00112   -0.00087
 24 Cu   -0.00109   -0.00002    0.00216
 25 Cu   -0.00045    0.00043    0.00027
 26 Cu   -0.00110   -0.00034    0.00292
 27 Cu   -0.00098    0.00047    0.00222
 28 Cu   -0.00152    0.00082    0.00295
 29 Cu   -0.00048    0.00207   -0.00155
 30 Cu    0.00007    0.00090    0.04499
 31 Cu   -0.00265    0.00146    0.04149
 32 Cu    0.00178   -0.00291    0.00015
 33 Cu   -0.00268   -0.00250   -0.02824
 34 Cu   -0.00048    0.00031    0.00202
 35 Cu   -0.00118    0.00057   -0.00052
 36 Cu   -0.00308    0.00024   -0.00386
 37 Cu   -0.00140   -0.00058    0.00228
 38 Cu    0.00079    0.00341    0.04214
 39 Cu    0.00069    0.00149    0.04516
 40 Cu   -0.00298   -0.00019   -0.00803
 41 Cu    0.00983    0.00208   -0.00986
 42 Cu    0.00323    0.00149   -0.01268
 43 Cu   -0.00048    0.00055   -0.00124
 44 Cu   -0.00025    0.00006    0.00103
 45 Cu   -0.00041    0.00109    0.00219
 46 Cu   -0.00127    0.00239   -0.00287
 47 Cu   -0.00135    0.00040    0.00293
 48 H    -0.02152    0.00585   -0.00291
 49 H    -0.00267    0.00233   -0.02282
 50 H     0.00842   -0.01394   -0.03278
 51 H     0.00624   -0.00096    0.00477
 52 H     0.05340   -0.01610    0.04902
 53 H    -0.00896    0.00306   -0.00597
 54 H    -0.00375   -0.01048   -0.01714
 55 H    -0.00166   -0.01492   -0.01478
 56 H     0.01978   -0.04306    0.09173
 57 H     0.00686    0.00068   -0.01425
 58 H     0.01223    0.00676   -0.00499
 59 H     0.00054    0.03053   -0.00064
 60 H    -0.00625    0.00880   -0.01330
 61 H     0.00975    0.02240   -0.00202
 62 H     0.00457    0.03412    0.00278
 63 H    -0.04688   -0.05630   -0.02769
 64 H     0.01709   -0.02198    0.00819
 65 O    -0.03440    0.00271   -0.01490
 66 O     0.00127   -0.01108    0.05640
 67 O     0.00000    0.02872    0.00712
 68 O     0.01701   -0.03479    0.03088
 69 O     0.00237    0.00987   -0.00113
 70 O    -0.00003    0.00313   -0.00033
 71 O    -0.00681   -0.00179   -0.01224
 72 O     0.02268    0.11707    0.02683

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167702    1.480143   14.199141    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450347    3.701632   14.194191    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738124    1.480468   14.202521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024704    3.701588   14.199661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309471    4.438003   16.315264    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024935    2.219125   16.322838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737805    4.441759   16.288851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454962    2.219318   16.310348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736087    5.931690   14.198768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024453    8.156017   14.202603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307175    5.927855   14.207395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590206    8.155877   14.201289    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597577    6.668961   16.307056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309196    8.899935   16.313800    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021643    6.669988   16.305367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305929    1.478092   14.201956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590994    3.703202   14.198711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168136    4.441986   16.297115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594109    2.217584   16.307418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167391    5.930598   14.199526    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452143    8.155700   14.197300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738220    8.896595   16.299187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451711    6.669895   16.308956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168751    8.897240   16.295235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162513    1.275769   20.072268    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112234    2.150567   18.992921    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850427    2.162375   20.670173    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824311    4.280980   19.871237    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937447    4.154326   18.743011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612970    3.589835   20.053657    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952136    4.654364   18.952451    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405728    1.336488   20.609628    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418667    3.032971   20.446715    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489968    5.923869   20.725206    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825304    6.695696   20.959368    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802594    8.873869   20.045617    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002515    8.930785   19.006416    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687947    7.973668   20.412608    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010772    8.650748   18.974655    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707561    5.777627   20.379157    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632933    7.345823   20.539244    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300126    2.133629   19.976047    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836847    4.224173   19.740998    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110463    8.845191   19.948374    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856219    2.213772   20.986307    ( 0.0000,  0.0000,  0.0000)
  69 O      0.120903    6.787523   21.066136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827619    8.922226   19.989685    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125561    4.450204   19.915168    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138794    6.542593   20.840923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -6.14   +inf  -266.925531    2             
iter:   2  08:08:31  -5.88  -3.95  -266.925228    2             
iter:   3  08:09:34  -6.80  -4.02  -266.925069    2             
iter:   4  08:10:37  -7.34  -5.05  -266.925073    2             
iter:   5  08:11:40  -8.23  -5.09  -266.925065    2             

Converged after 5 iterations.

Dipole moment: (22.227124, 5.889801, 0.122160) |e|*Ang

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

Kinetic:       -620.230823
Potential:     +464.817397
External:        +0.000000
XC:            -122.175601
Entropy (-ST):   -0.553753
Local:          +10.940838
--------------------------
Free energy:   -267.201941
Extrapolated:  -266.925065

Fermi level: -2.22189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46684    0.23013
  0   295     -2.43330    0.22307
  0   296     -2.40888    0.21661
  0   297     -2.25988    0.14846

  1   294     -2.52100    0.23804
  1   295     -2.50693    0.23633
  1   296     -2.45882    0.22861
  1   297     -2.35959    0.19963


No gap

Forces in eV/Ang:
  0 Cu    0.00100   -0.00187    0.04140
  1 Cu    0.00265    0.00220    0.04162
  2 Cu    0.00057   -0.00196    0.04267
  3 Cu    0.00144    0.00352    0.04413
  4 Cu    0.00711   -0.00372   -0.01852
  5 Cu    0.00651    0.00147   -0.00841
  6 Cu    0.00290   -0.00446   -0.01517
  7 Cu    0.00045   -0.00371    0.00163
  8 Cu   -0.00141    0.00005    0.00062
  9 Cu   -0.00070    0.00051    0.00006
 10 Cu   -0.00008    0.00009   -0.00014
 11 Cu    0.00059    0.00014   -0.00031
 12 Cu   -0.00027   -0.00002    0.00097
 13 Cu   -0.00029   -0.00111    0.00141
 14 Cu    0.00037    0.00085   -0.00656
 15 Cu   -0.00181   -0.00174   -0.00132
 16 Cu   -0.00030    0.00004    0.04403
 17 Cu    0.00195    0.00140    0.03755
 18 Cu    0.00020    0.00343    0.03848
 19 Cu   -0.00212    0.00163    0.04290
 20 Cu    0.00104   -0.00981    0.00028
 21 Cu    0.00779    0.00231    0.00107
 22 Cu   -0.00412    0.00491   -0.00072
 23 Cu   -0.00054    0.00103   -0.00124
 24 Cu   -0.00062    0.00051    0.00140
 25 Cu   -0.00013    0.00054    0.00005
 26 Cu   -0.00094    0.00026    0.00254
 27 Cu   -0.00088    0.00043    0.00305
 28 Cu   -0.00094    0.00072    0.00326
 29 Cu   -0.00021    0.00158   -0.00025
 30 Cu   -0.00037    0.00078    0.04525
 31 Cu   -0.00277    0.00214    0.04171
 32 Cu    0.00174   -0.00268    0.00083
 33 Cu   -0.00252   -0.00262   -0.02827
 34 Cu   -0.00009    0.00016    0.00127
 35 Cu   -0.00109   -0.00001   -0.00084
 36 Cu   -0.00313    0.00028   -0.00297
 37 Cu   -0.00111   -0.00049    0.00247
 38 Cu    0.00111    0.00353    0.04190
 39 Cu    0.00116    0.00084    0.04489
 40 Cu   -0.00295   -0.00000   -0.00802
 41 Cu    0.01000    0.00211   -0.01039
 42 Cu    0.00353    0.00114   -0.01348
 43 Cu   -0.00080    0.00073   -0.00122
 44 Cu   -0.00078    0.00082    0.00060
 45 Cu   -0.00072    0.00114    0.00285
 46 Cu   -0.00153    0.00212   -0.00171
 47 Cu   -0.00151    0.00046    0.00319
 48 H    -0.02130    0.00459   -0.00227
 49 H    -0.00267    0.00285   -0.02273
 50 H     0.00882   -0.01456   -0.03182
 51 H     0.00353   -0.00090    0.00437
 52 H     0.05312   -0.01529    0.04866
 53 H    -0.00950    0.00278   -0.00595
 54 H    -0.00383   -0.01024   -0.01724
 55 H    -0.00203   -0.01629   -0.01463
 56 H     0.02013   -0.04456    0.09116
 57 H     0.00663    0.00111   -0.01429
 58 H     0.01165    0.00666   -0.00480
 59 H     0.00049    0.02996   -0.00024
 60 H    -0.00609    0.00877   -0.01184
 61 H     0.01015    0.02316   -0.00243
 62 H     0.00473    0.03400    0.00305
 63 H    -0.04205   -0.04614   -0.02308
 64 H     0.01002   -0.00992    0.00392
 65 O    -0.03647    0.00638   -0.01513
 66 O     0.00574   -0.00423    0.05976
 67 O    -0.00043    0.02854    0.00763
 68 O     0.01873   -0.03256    0.03188
 69 O     0.00296    0.01069   -0.00094
 70 O     0.00001    0.00932   -0.00128
 71 O    -0.00656    0.00006   -0.01123
 72 O     0.03206    0.10970    0.03191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167723    1.480149   14.199157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450388    3.701664   14.194205    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738157    1.480466   14.202504    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024735    3.701615   14.199685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309556    4.438010   16.315192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025007    2.219087   16.322788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737859    4.441740   16.288927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455007    2.219293   16.310317    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736115    5.931666   14.198767    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024466    8.156003   14.202617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307202    5.927859   14.207374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590221    8.155860   14.201321    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597626    6.668971   16.307061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309237    8.899934   16.313778    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021706    6.670015   16.305285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305960    1.478101   14.201973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591025    3.703216   14.198701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168167    4.441992   16.297070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594153    2.217563   16.307394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167416    5.930594   14.199494    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452177    8.155674   14.197297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738274    8.896606   16.299149    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451753    6.669931   16.308872    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168784    8.897236   16.295213    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162603    1.275721   20.072172    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112275    2.150374   18.992786    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850292    2.162463   20.669899    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824354    4.280919   19.871210    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937343    4.153784   18.742745    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613004    3.589744   20.053654    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952105    4.654276   18.952445    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405699    1.336555   20.609458    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418482    3.033128   20.446790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489803    5.923816   20.725267    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825115    6.695647   20.959299    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802628    8.873777   20.045567    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002428    8.930578   19.006299    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687862    7.973588   20.412641    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010733    8.650658   18.974670    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707191    5.776998   20.378946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632950    7.345370   20.539303    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300124    2.133530   19.975917    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836772    4.223834   19.740834    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110462    8.845066   19.948407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856153    2.213760   20.986209    ( 0.0000,  0.0000,  0.0000)
  69 O      0.120639    6.787522   21.066175    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827652    8.921789   19.989654    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125526    4.450152   19.915184    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138793    6.542933   20.840993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:45  -5.73   +inf  -266.925854    2             
iter:   2  08:16:48  -5.68  -3.84  -266.925383    2             
iter:   3  08:17:51  -6.55  -3.92  -266.925096    2             
iter:   4  08:18:54  -6.55  -4.71  -266.925085    2             
iter:   5  08:19:57  -7.60  -4.86  -266.925078    2             

Converged after 5 iterations.

Dipole moment: (22.233222, 5.940493, 0.122202) |e|*Ang

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

Kinetic:       -620.262618
Potential:     +464.845787
External:        +0.000000
XC:            -122.168541
Entropy (-ST):   -0.553752
Local:          +10.937170
--------------------------
Free energy:   -267.201954
Extrapolated:  -266.925078

Fermi level: -2.22200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46694    0.23013
  0   295     -2.43338    0.22306
  0   296     -2.40897    0.21661
  0   297     -2.25995    0.14844

  1   294     -2.52108    0.23804
  1   295     -2.50704    0.23634
  1   296     -2.45891    0.22861
  1   297     -2.35964    0.19960


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00224    0.04132
  1 Cu    0.00249    0.00198    0.04153
  2 Cu    0.00074   -0.00232    0.04261
  3 Cu    0.00160    0.00331    0.04406
  4 Cu    0.00712   -0.00385   -0.01881
  5 Cu    0.00660    0.00110   -0.00867
  6 Cu    0.00280   -0.00458   -0.01540
  7 Cu    0.00034   -0.00411    0.00132
  8 Cu   -0.00130   -0.00027   -0.00026
  9 Cu   -0.00079    0.00044   -0.00047
 10 Cu   -0.00029   -0.00013   -0.00096
 11 Cu    0.00051    0.00018   -0.00092
 12 Cu   -0.00065    0.00044    0.00183
 13 Cu   -0.00060   -0.00042    0.00185
 14 Cu    0.00035    0.00142   -0.00609
 15 Cu   -0.00182   -0.00122   -0.00105
 16 Cu   -0.00046    0.00041    0.04378
 17 Cu    0.00194    0.00161    0.03736
 18 Cu    0.00022    0.00378    0.03826
 19 Cu   -0.00228    0.00181    0.04265
 20 Cu    0.00096   -0.00967   -0.00005
 21 Cu    0.00771    0.00268    0.00061
 22 Cu   -0.00414    0.00529   -0.00109
 23 Cu   -0.00057    0.00136   -0.00159
 24 Cu   -0.00059    0.00042    0.00046
 25 Cu   -0.00009    0.00080   -0.00027
 26 Cu   -0.00082    0.00018    0.00169
 27 Cu   -0.00094    0.00006    0.00324
 28 Cu   -0.00088    0.00017    0.00334
 29 Cu   -0.00036    0.00100    0.00057
 30 Cu   -0.00052    0.00041    0.04519
 31 Cu   -0.00277    0.00195    0.04163
 32 Cu    0.00181   -0.00305    0.00075
 33 Cu   -0.00235   -0.00277   -0.02846
 34 Cu   -0.00010   -0.00015    0.00035
 35 Cu   -0.00109    0.00007   -0.00128
 36 Cu   -0.00296    0.00071   -0.00226
 37 Cu   -0.00104   -0.00007    0.00262
 38 Cu    0.00125    0.00389    0.04165
 39 Cu    0.00132    0.00104    0.04464
 40 Cu   -0.00285    0.00020   -0.00831
 41 Cu    0.01001    0.00225   -0.01084
 42 Cu    0.00368    0.00149   -0.01392
 43 Cu   -0.00089    0.00107   -0.00139
 44 Cu   -0.00096    0.00088   -0.00020
 45 Cu   -0.00096    0.00058    0.00294
 46 Cu   -0.00151    0.00156   -0.00105
 47 Cu   -0.00146    0.00003    0.00315
 48 H    -0.02178    0.00442   -0.00189
 49 H    -0.00266    0.00288   -0.02292
 50 H     0.00935   -0.01516   -0.03149
 51 H     0.00029   -0.00118    0.00432
 52 H     0.05224   -0.01579    0.05156
 53 H    -0.00971    0.00253   -0.00592
 54 H    -0.00378   -0.01032   -0.01675
 55 H    -0.00208   -0.01723   -0.01439
 56 H     0.02035   -0.04612    0.09080
 57 H     0.00525    0.00362   -0.01315
 58 H     0.00916    0.00717   -0.00480
 59 H     0.00049    0.02890    0.00024
 60 H    -0.00629    0.00786   -0.00916
 61 H     0.00997    0.02337   -0.00242
 62 H     0.00477    0.03373    0.00384
 63 H    -0.02455   -0.01350   -0.00390
 64 H    -0.00253    0.01190   -0.00327
 65 O    -0.03624    0.00673   -0.01486
 66 O     0.00888   -0.00452    0.06164
 67 O    -0.00100    0.02864    0.00729
 68 O     0.01883   -0.03195    0.03128
 69 O     0.00660    0.00777   -0.00155
 70 O    -0.00152    0.01035   -0.00377
 71 O    -0.00601    0.00066   -0.01127
 72 O     0.02891    0.07226    0.02573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167753    1.480154   14.199169    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450441    3.701701   14.194220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738198    1.480464   14.202477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024772    3.701647   14.199711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309660    4.438020   16.315114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025095    2.219046   16.322734    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737927    4.441720   16.289028    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455066    2.219266   16.310286    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736151    5.931638   14.198765    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024484    8.155987   14.202625    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307237    5.927865   14.207345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590242    8.155841   14.201354    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597689    6.668981   16.307074    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309292    8.899930   16.313755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021786    6.670044   16.305195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305999    1.478111   14.201987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591066    3.703232   14.198685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168211    4.442001   16.297024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594213    2.217541   16.307368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167448    5.930592   14.199452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452218    8.155644   14.197287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738341    8.896618   16.299107    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451807    6.669971   16.308779    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168828    8.897231   16.295189    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162728    1.275639   20.072057    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112332    2.150125   18.992617    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850120    2.162564   20.669561    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824385    4.280835   19.871162    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937188    4.153077   18.742376    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613047    3.589622   20.053652    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952064    4.654165   18.952438    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405662    1.336631   20.609244    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418239    3.033322   20.446853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489587    5.923743   20.725346    ( 0.0000,  0.0000,  0.0000)
  58 H      6.824862    6.695578   20.959212    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802672    8.873638   20.045509    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002320    8.930297   19.006155    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687754    7.973489   20.412678    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010683    8.650532   18.974691    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706702    5.776190   20.378656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632917    7.344869   20.539349    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300112    2.133433   19.975752    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836689    4.223409   19.740689    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110456    8.844894   19.948452    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856083    2.213757   20.986073    ( 0.0000,  0.0000,  0.0000)
  69 O      0.120295    6.787527   21.066233    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827679    8.921246   19.989618    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125488    4.450099   19.915216    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138906    6.543540   20.841219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:45  -5.40   +inf  -266.926806    3             
iter:   2  08:24:48  -5.25  -3.64  -266.925892    2             
iter:   3  08:25:51  -6.18  -3.70  -266.925004    2             
iter:   4  08:26:54  -6.16  -4.58  -266.925014    2             
iter:   5  08:27:57  -7.49  -4.68  -266.924993    2             

Converged after 5 iterations.

Dipole moment: (22.240742, 6.006441, 0.121831) |e|*Ang

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

Kinetic:       -620.354764
Potential:     +464.924767
External:        +0.000000
XC:            -122.150954
Entropy (-ST):   -0.553746
Local:          +10.932831
--------------------------
Free energy:   -267.201866
Extrapolated:  -266.924993

Fermi level: -2.22234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46725    0.23012
  0   295     -2.43369    0.22305
  0   296     -2.40930    0.21660
  0   297     -2.26026    0.14842

  1   294     -2.52141    0.23804
  1   295     -2.50742    0.23634
  1   296     -2.45923    0.22861
  1   297     -2.35993    0.19958


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00230    0.04134
  1 Cu    0.00230    0.00216    0.04157
  2 Cu    0.00093   -0.00233    0.04262
  3 Cu    0.00181    0.00343    0.04409
  4 Cu    0.00720   -0.00398   -0.01900
  5 Cu    0.00669    0.00127   -0.00876
  6 Cu    0.00268   -0.00470   -0.01548
  7 Cu    0.00029   -0.00394    0.00123
  8 Cu   -0.00131   -0.00023   -0.00046
  9 Cu   -0.00091   -0.00008   -0.00041
 10 Cu   -0.00048    0.00007   -0.00118
 11 Cu    0.00047   -0.00021   -0.00098
 12 Cu   -0.00106    0.00047    0.00379
 13 Cu   -0.00086    0.00034    0.00337
 14 Cu    0.00034    0.00156   -0.00459
 15 Cu   -0.00190   -0.00061    0.00024
 16 Cu   -0.00070    0.00043    0.04358
 17 Cu    0.00191    0.00149    0.03714
 18 Cu    0.00028    0.00379    0.03801
 19 Cu   -0.00246    0.00166    0.04241
 20 Cu    0.00088   -0.00949   -0.00028
 21 Cu    0.00767    0.00247    0.00016
 22 Cu   -0.00422    0.00511   -0.00143
 23 Cu   -0.00057    0.00128   -0.00138
 24 Cu   -0.00045    0.00073    0.00020
 25 Cu   -0.00004    0.00064    0.00003
 26 Cu   -0.00074    0.00054    0.00154
 27 Cu   -0.00106   -0.00032    0.00457
 28 Cu   -0.00076    0.00010    0.00459
 29 Cu   -0.00051    0.00029    0.00253
 30 Cu   -0.00072    0.00039    0.04519
 31 Cu   -0.00278    0.00210    0.04165
 32 Cu    0.00185   -0.00289    0.00086
 33 Cu   -0.00221   -0.00296   -0.02849
 34 Cu   -0.00006   -0.00010    0.00005
 35 Cu   -0.00115   -0.00027   -0.00114
 36 Cu   -0.00283    0.00067   -0.00042
 37 Cu   -0.00098    0.00040    0.00390
 38 Cu    0.00143    0.00392    0.04141
 39 Cu    0.00156    0.00091    0.04436
 40 Cu   -0.00278    0.00046   -0.00850
 41 Cu    0.01008    0.00240   -0.01124
 42 Cu    0.00388    0.00131   -0.01438
 43 Cu   -0.00108    0.00101   -0.00092
 44 Cu   -0.00124    0.00140   -0.00028
 45 Cu   -0.00118    0.00053    0.00433
 46 Cu   -0.00154    0.00085    0.00084
 47 Cu   -0.00153    0.00007    0.00436
 48 H    -0.02309    0.00536   -0.00164
 49 H    -0.00273    0.00295   -0.02346
 50 H     0.01037   -0.01578   -0.03139
 51 H    -0.00341   -0.00148    0.00455
 52 H     0.05108   -0.01632    0.05834
 53 H    -0.00975    0.00261   -0.00597
 54 H    -0.00370   -0.01045   -0.01582
 55 H    -0.00198   -0.01809   -0.01406
 56 H     0.02086   -0.04810    0.09053
 57 H     0.00334    0.00746   -0.01142
 58 H     0.00580    0.00808   -0.00486
 59 H     0.00011    0.02773    0.00072
 60 H    -0.00667    0.00680   -0.00571
 61 H     0.00943    0.02317   -0.00218
 62 H     0.00483    0.03340    0.00491
 63 H     0.00323    0.03555    0.02608
 64 H    -0.01759    0.03916   -0.01199
 65 O    -0.03521    0.00632   -0.01475
 66 O     0.01360   -0.00407    0.05973
 67 O    -0.00176    0.02930    0.00607
 68 O     0.01839   -0.03194    0.03062
 69 O     0.01268    0.00304   -0.00283
 70 O    -0.00261    0.01219   -0.00793
 71 O    -0.00540    0.00116   -0.01216
 72 O     0.01889    0.00514    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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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H   O    H  |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |   OCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167793    1.480160   14.199176    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450506    3.701740   14.194238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738245    1.480463   14.202436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024817    3.701683   14.199738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309787    4.438037   16.315043    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025202    2.219006   16.322685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738014    4.441699   16.289168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455141    2.219240   16.310263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736196    5.931602   14.198762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024511    8.155970   14.202624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307284    5.927873   14.207308    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590271    8.155822   14.201385    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597770    6.668987   16.307104    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309365    8.899921   16.313740    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021885    6.670068   16.305108    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306050    1.478123   14.201993    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591119    3.703247   14.198663    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168272    4.442015   16.296991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594291    2.217519   16.307349    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167487    5.930590   14.199403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452264    8.155613   14.197268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738422    8.896630   16.299069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451876    6.670011   16.308686    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168886    8.897224   16.295172    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162886    1.275522   20.071920    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112409    2.149809   18.992402    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849910    2.162677   20.669148    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824375    4.280721   19.871091    ( 0.0000,  0.0000,  0.0000)
  52 H      3.936958    4.152163   18.741922    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613101    3.589462   20.053649    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952012    4.654028   18.952440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405618    1.336710   20.608978    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417926    3.033553   20.446893    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489294    5.923671   20.725459    ( 0.0000,  0.0000,  0.0000)
  58 H      6.824505    6.695489   20.959104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802724    8.873431   20.045443    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002184    8.929915   19.006003    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687616    7.973364   20.412722    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010619    8.650354   18.974727    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706259    5.775496   20.378473    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632718    7.344492   20.539316    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300097    2.133336   19.975544    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836625    4.222876   19.740549    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110437    8.844668   19.948504    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856006    2.213764   20.985885    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119894    6.787509   21.066305    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827693    8.920581   19.989548    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125451    4.450048   19.915263    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139088    6.544008   20.841522    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:46  -5.29   +inf  -266.926546    3             
iter:   2  08:32:49  -5.30  -3.68  -266.925604    2             
iter:   3  08:33:52  -6.23  -3.72  -266.924807    2             
iter:   4  08:34:55  -6.09  -4.46  -266.924774    2             
iter:   5  08:35:58  -7.41  -4.78  -266.924778    2             

Converged after 5 iterations.

Dipole moment: (22.248734, 6.090803, 0.121324) |e|*Ang

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

Kinetic:       -620.421190
Potential:     +464.977686
External:        +0.000000
XC:            -122.134130
Entropy (-ST):   -0.553740
Local:          +10.929726
--------------------------
Free energy:   -267.201648
Extrapolated:  -266.924778

Fermi level: -2.22253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46746    0.23013
  0   295     -2.43386    0.22305
  0   296     -2.40950    0.21661
  0   297     -2.26044    0.14842

  1   294     -2.52159    0.23804
  1   295     -2.50758    0.23634
  1   296     -2.45942    0.22861
  1   297     -2.36018    0.19961


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00212    0.04173
  1 Cu    0.00264    0.00173    0.04202
  2 Cu    0.00057   -0.00220    0.04295
  3 Cu    0.00134    0.00299    0.04452
  4 Cu    0.00716   -0.00393   -0.01821
  5 Cu    0.00649    0.00110   -0.00852
  6 Cu    0.00291   -0.00475   -0.01499
  7 Cu    0.00051   -0.00411    0.00156
  8 Cu   -0.00108   -0.00012   -0.00053
  9 Cu   -0.00082   -0.00004   -0.00024
 10 Cu   -0.00048    0.00019   -0.00063
 11 Cu    0.00017   -0.00020   -0.00083
 12 Cu   -0.00178    0.00016    0.00327
 13 Cu   -0.00146    0.00058    0.00318
 14 Cu    0.00019    0.00152   -0.00586
 15 Cu   -0.00158   -0.00038    0.00001
 16 Cu   -0.00026    0.00028    0.04422
 17 Cu    0.00204    0.00194    0.03774
 18 Cu    0.00015    0.00368    0.03879
 19 Cu   -0.00215    0.00213    0.04307
 20 Cu    0.00111   -0.00944    0.00010
 21 Cu    0.00778    0.00260    0.00106
 22 Cu   -0.00409    0.00522   -0.00099
 23 Cu   -0.00065    0.00135   -0.00120
 24 Cu   -0.00067    0.00067    0.00036
 25 Cu   -0.00029    0.00052    0.00015
 26 Cu   -0.00080    0.00038    0.00118
 27 Cu   -0.00116   -0.00034    0.00367
 28 Cu   -0.00124    0.00030    0.00431
 29 Cu   -0.00107    0.00022    0.00198
 30 Cu   -0.00028    0.00054    0.04555
 31 Cu   -0.00267    0.00161    0.04203
 32 Cu    0.00193   -0.00304    0.00090
 33 Cu   -0.00229   -0.00296   -0.02808
 34 Cu   -0.00047   -0.00006    0.00011
 35 Cu   -0.00123   -0.00017   -0.00102
 36 Cu   -0.00238    0.00046   -0.00102
 37 Cu   -0.00114    0.00049    0.00360
 38 Cu    0.00112    0.00376    0.04206
 39 Cu    0.00110    0.00138    0.04501
 40 Cu   -0.00291    0.00046   -0.00823
 41 Cu    0.01004    0.00237   -0.01056
 42 Cu    0.00371    0.00144   -0.01359
 43 Cu   -0.00093    0.00089   -0.00074
 44 Cu   -0.00105    0.00135   -0.00012
 45 Cu   -0.00121    0.00065    0.00386
 46 Cu   -0.00127    0.00056    0.00034
 47 Cu   -0.00128    0.00025    0.00421
 48 H    -0.02517    0.00736   -0.00152
 49 H    -0.00285    0.00299   -0.02428
 50 H     0.01166   -0.01633   -0.03148
 51 H    -0.00551   -0.00210    0.00481
 52 H     0.04983   -0.01718    0.06820
 53 H    -0.00938    0.00330   -0.00612
 54 H    -0.00355   -0.01054   -0.01472
 55 H    -0.00143   -0.01818   -0.01344
 56 H     0.02133   -0.04983    0.08985
 57 H     0.00185    0.01045   -0.00989
 58 H     0.00358    0.00871   -0.00490
 59 H    -0.00105    0.02622    0.00107
 60 H    -0.00690    0.00545   -0.00351
 61 H     0.00863    0.02241   -0.00173
 62 H     0.00481    0.03290    0.00573
 63 H     0.02917    0.07788    0.05350
 64 H    -0.02620    0.05527   -0.01701
 65 O    -0.03275    0.00404   -0.01428
 66 O     0.01660   -0.00719    0.05420
 67 O    -0.00263    0.03053    0.00446
 68 O     0.01712   -0.03379    0.02961
 69 O     0.01927   -0.00221   -0.00432
 70 O    -0.00267    0.01131   -0.01155
 71 O    -0.00452    0.00061   -0.01352
 72 O     0.00105   -0.07064   -0.01360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167848    1.480167   14.199177    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450586    3.701781   14.194259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738302    1.480464   14.202382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024870    3.701723   14.199767    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309935    4.438058   16.314977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025326    2.218970   16.322642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738122    4.441678   16.289342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455239    2.219220   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     3.736252    5.931560   14.198761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024544    8.155952   14.202614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307341    5.927883   14.207261    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590310    8.155803   14.201413    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597870    6.668990   16.307146    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309455    8.899911   16.313731    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022004    6.670089   16.305022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306110    1.478138   14.201991    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591185    3.703264   14.198633    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168355    4.442034   16.296968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594391    2.217500   16.307333    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167536    5.930588   14.199346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452319    8.155581   14.197240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738518    8.896643   16.299032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451965    6.670052   16.308591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168962    8.897216   16.295160    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163065    1.275380   20.071759    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112509    2.149414   18.992126    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849669    2.162793   20.668644    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824300    4.280566   19.870995    ( 0.0000,  0.0000,  0.0000)
  52 H      3.936633    4.150997   18.741452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613170    3.589265   20.053647    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951947    4.653858   18.952458    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405569    1.336789   20.608655    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417535    3.033807   20.446909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488901    5.923624   20.725624    ( 0.0000,  0.0000,  0.0000)
  58 H      6.824012    6.695382   20.958972    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802778    8.873133   20.045374    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002013    8.929401   19.005858    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687434    7.973204   20.412777    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010538    8.650115   18.974786    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706075    5.775271   20.378635    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632259    7.344387   20.539154    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300096    2.133222   19.975288    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836608    4.222191   19.740375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110395    8.844391   19.948551    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855911    2.213763   20.985628    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119479    6.787422   21.066382    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827689    8.919763   19.989406    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125422    4.449996   19.915316    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139210    6.543709   20.841731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:08  -5.52   +inf  -266.925689    2             
iter:   2  08:42:11  -5.52  -3.78  -266.925094    2             
iter:   3  08:43:14  -6.48  -3.82  -266.924647    2             
iter:   4  08:44:17  -6.34  -4.55  -266.924656    2             
iter:   5  08:45:20  -7.57  -4.83  -266.924652    2             

Converged after 5 iterations.

Dipole moment: (22.255646, 6.197513, 0.120261) |e|*Ang

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

Kinetic:       -620.449687
Potential:     +464.995153
External:        +0.000000
XC:            -122.124965
Entropy (-ST):   -0.553735
Local:          +10.931714
--------------------------
Free energy:   -267.201519
Extrapolated:  -266.924652

Fermi level: -2.22336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46823    0.23012
  0   295     -2.43468    0.22305
  0   296     -2.41034    0.21661
  0   297     -2.26128    0.14842

  1   294     -2.52245    0.23804
  1   295     -2.50847    0.23634
  1   296     -2.46026    0.22861
  1   297     -2.36095    0.19958


No gap

Forces in eV/Ang:
  0 Cu    0.00091   -0.00230    0.04170
  1 Cu    0.00252    0.00192    0.04200
  2 Cu    0.00072   -0.00232    0.04295
  3 Cu    0.00150    0.00317    0.04448
  4 Cu    0.00725   -0.00398   -0.01835
  5 Cu    0.00654    0.00117   -0.00851
  6 Cu    0.00280   -0.00484   -0.01504
  7 Cu    0.00054   -0.00405    0.00151
  8 Cu   -0.00112   -0.00025   -0.00012
  9 Cu   -0.00096   -0.00055    0.00040
 10 Cu   -0.00066    0.00022   -0.00008
 11 Cu    0.00010   -0.00060   -0.00036
 12 Cu   -0.00199    0.00013    0.00420
 13 Cu   -0.00169    0.00089    0.00376
 14 Cu    0.00002    0.00167   -0.00526
 15 Cu   -0.00181   -0.00016    0.00050
 16 Cu   -0.00048    0.00044    0.04398
 17 Cu    0.00197    0.00176    0.03748
 18 Cu    0.00022    0.00383    0.03845
 19 Cu   -0.00231    0.00192    0.04279
 20 Cu    0.00107   -0.00926   -0.00008
 21 Cu    0.00775    0.00250    0.00056
 22 Cu   -0.00417    0.00513   -0.00142
 23 Cu   -0.00067    0.00141   -0.00044
 24 Cu   -0.00052    0.00100    0.00069
 25 Cu   -0.00024    0.00054    0.00103
 26 Cu   -0.00071    0.00071    0.00161
 27 Cu   -0.00119   -0.00039    0.00418
 28 Cu   -0.00108    0.00027    0.00474
 29 Cu   -0.00116   -0.00003    0.00316
 30 Cu   -0.00045    0.00040    0.04552
 31 Cu   -0.00271    0.00181    0.04200
 32 Cu    0.00196   -0.00301    0.00120
 33 Cu   -0.00213   -0.00314   -0.02807
 34 Cu   -0.00041   -0.00020    0.00041
 35 Cu   -0.00128   -0.00053   -0.00025
 36 Cu   -0.00232    0.00041   -0.00022
 37 Cu   -0.00103    0.00063    0.00393
 38 Cu    0.00126    0.00389    0.04176
 39 Cu    0.00132    0.00120    0.04469
 40 Cu   -0.00288    0.00071   -0.00841
 41 Cu    0.01013    0.00244   -0.01094
 42 Cu    0.00392    0.00134   -0.01405
 43 Cu   -0.00112    0.00099    0.00035
 44 Cu   -0.00132    0.00185    0.00048
 45 Cu   -0.00149    0.00062    0.00427
 46 Cu   -0.00148    0.00024    0.00138
 47 Cu   -0.00136    0.00029    0.00466
 48 H    -0.02761    0.00986   -0.00122
 49 H    -0.00286    0.00330   -0.02454
 50 H     0.01301   -0.01675   -0.03136
 51 H    -0.00352   -0.00298    0.00469
 52 H     0.04925   -0.01768    0.07864
 53 H    -0.00855    0.00497   -0.00633
 54 H    -0.00341   -0.01034   -0.01377
 55 H    -0.00043   -0.01741   -0.01230
 56 H     0.02153   -0.05050    0.08827
 57 H     0.00230    0.00935   -0.01000
 58 H     0.00525    0.00811   -0.00478
 59 H    -0.00310    0.02447    0.00132
 60 H    -0.00657    0.00407   -0.00433
 61 H     0.00786    0.02103   -0.00110
 62 H     0.00468    0.03221    0.00560
 63 H     0.03576    0.08105    0.05873
 64 H    -0.01670    0.03901   -0.01171
 65 O    -0.02927    0.00002   -0.01362
 66 O     0.01572   -0.01179    0.04149
 67 O    -0.00282    0.03256    0.00281
 68 O     0.01499   -0.03732    0.02917
 69 O     0.02225   -0.00406   -0.00560
 70 O    -0.00038    0.00989   -0.01293
 71 O    -0.00429   -0.00122   -0.01559
 72 O    -0.02159   -0.11567   -0.03669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167920    1.480174   14.199175    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450681    3.701819   14.194290    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738366    1.480469   14.202320    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024933    3.701765   14.199802    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310104    4.438085   16.314926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025466    2.218941   16.322615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738251    4.441660   16.289555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455359    2.219205   16.310253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736319    5.931512   14.198769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024588    8.155937   14.202596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307411    5.927895   14.207212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590360    8.155789   14.201440    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597991    6.668988   16.307209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309565    8.899897   16.313735    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022144    6.670104   16.304949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306181    1.478154   14.201984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591266    3.703279   14.198603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168463    4.442057   16.296964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594516    2.217485   16.307326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167594    5.930588   14.199290    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452379    8.155553   14.197206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738629    8.896659   16.299001    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452073    6.670089   16.308504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169058    8.897210   16.295160    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163234    1.275236   20.071575    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112636    2.148933   18.991767    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849412    2.162898   20.668024    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824165    4.280354   19.870872    ( 0.0000,  0.0000,  0.0000)
  52 H      3.936212    4.149526   18.741092    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613263    3.589043   20.053639    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951866    4.653649   18.952499    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405528    1.336864   20.608270    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417066    3.034061   20.446917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488398    5.923601   20.725841    ( 0.0000,  0.0000,  0.0000)
  58 H      6.823379    6.695252   20.958811    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802813    8.872725   20.045303    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001799    8.928722   19.005709    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687200    7.972997   20.412851    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010440    8.649813   18.974874    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706264    5.775646   20.379265    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631581    7.344457   20.538887    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300132    2.133050   19.974977    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836642    4.221279   19.740060    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110324    8.844087   19.948577    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855784    2.213702   20.985301    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119085    6.787236   21.066452    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827689    8.918752   19.989165    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125402    4.449927   19.915351    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139042    6.542064   20.841603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:30  -5.40   +inf  -266.925390    2             
iter:   2  08:51:33  -5.76  -3.86  -266.924903    2             
iter:   3  08:52:36  -6.62  -3.90  -266.924658    2             
iter:   4  08:53:39  -5.72  -4.46  -266.924694    2             
iter:   5  08:54:42  -6.83  -4.53  -266.924594    2             
iter:   6  08:55:45  -7.00  -4.80  -266.924590    2             
iter:   7  08:56:48  -7.88  -5.07  -266.924582    2             

Converged after 7 iterations.

Dipole moment: (22.260210, 6.331037, 0.120096) |e|*Ang

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

Kinetic:       -620.382692
Potential:     +464.929529
External:        +0.000000
XC:            -122.136395
Entropy (-ST):   -0.553736
Local:          +10.941843
--------------------------
Free energy:   -267.201450
Extrapolated:  -266.924582

Fermi level: -2.22332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46819    0.23012
  0   295     -2.43466    0.22305
  0   296     -2.41034    0.21662
  0   297     -2.26128    0.14844

  1   294     -2.52244    0.23804
  1   295     -2.50841    0.23634
  1   296     -2.46024    0.22861
  1   297     -2.36098    0.19961


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00156    0.04148
  1 Cu    0.00274    0.00144    0.04178
  2 Cu    0.00038   -0.00171    0.04274
  3 Cu    0.00128    0.00280    0.04428
  4 Cu    0.00725   -0.00363   -0.01771
  5 Cu    0.00649    0.00122   -0.00852
  6 Cu    0.00294   -0.00471   -0.01460
  7 Cu    0.00080   -0.00397    0.00161
  8 Cu   -0.00080    0.00013    0.00098
  9 Cu   -0.00068   -0.00031    0.00107
 10 Cu   -0.00027    0.00053    0.00144
 11 Cu   -0.00000   -0.00065    0.00038
 12 Cu   -0.00158   -0.00082    0.00109
 13 Cu   -0.00143   -0.00007    0.00234
 14 Cu   -0.00006    0.00090   -0.00902
 15 Cu   -0.00137   -0.00091   -0.00060
 16 Cu   -0.00011   -0.00021    0.04448
 17 Cu    0.00203    0.00216    0.03785
 18 Cu    0.00011    0.00318    0.03915
 19 Cu   -0.00198    0.00242    0.04336
 20 Cu    0.00129   -0.00932    0.00034
 21 Cu    0.00771    0.00233    0.00170
 22 Cu   -0.00383    0.00499   -0.00071
 23 Cu   -0.00073    0.00116   -0.00010
 24 Cu   -0.00061    0.00108    0.00159
 25 Cu   -0.00019    0.00032    0.00131
 26 Cu   -0.00069    0.00059    0.00214
 27 Cu   -0.00079    0.00030    0.00205
 28 Cu   -0.00129    0.00111    0.00429
 29 Cu   -0.00122    0.00113    0.00023
 30 Cu   -0.00018    0.00104    0.04524
 31 Cu   -0.00273    0.00134    0.04172
 32 Cu    0.00192   -0.00295    0.00095
 33 Cu   -0.00209   -0.00278   -0.02772
 34 Cu   -0.00068   -0.00000    0.00165
 35 Cu   -0.00097   -0.00041    0.00018
 36 Cu   -0.00191   -0.00026   -0.00270
 37 Cu   -0.00101    0.00005    0.00301
 38 Cu    0.00103    0.00332    0.04246
 39 Cu    0.00093    0.00157    0.04545
 40 Cu   -0.00290    0.00038   -0.00806
 41 Cu    0.01007    0.00215   -0.01010
 42 Cu    0.00377    0.00120   -0.01294
 43 Cu   -0.00064    0.00059    0.00054
 44 Cu   -0.00082    0.00163    0.00124
 45 Cu   -0.00104    0.00132    0.00314
 46 Cu   -0.00114    0.00092   -0.00100
 47 Cu   -0.00094    0.00095    0.00406
 48 H    -0.02963    0.01121    0.00004
 49 H    -0.00284    0.00527   -0.02324
 50 H     0.01469   -0.01789   -0.02918
 51 H     0.00341   -0.00391    0.00392
 52 H     0.05101   -0.01334    0.08157
 53 H    -0.00773    0.00735   -0.00669
 54 H    -0.00314   -0.00925   -0.01461
 55 H     0.00027   -0.01810   -0.01030
 56 H     0.02191   -0.05213    0.08582
 57 H     0.00699    0.00236   -0.01388
 58 H     0.01451    0.00866   -0.00345
 59 H    -0.00516    0.02435    0.00176
 60 H    -0.00454    0.00569   -0.00943
 61 H     0.00796    0.02059   -0.00073
 62 H     0.00468    0.03259    0.00305
 63 H     0.00206    0.01630    0.01789
 64 H     0.02023   -0.01381    0.01004
 65 O    -0.02853   -0.00166   -0.01393
 66 O     0.00435    0.00653    0.02762
 67 O    -0.00108    0.03606    0.00555
 68 O     0.01270   -0.03373    0.03251
 69 O     0.00317    0.01153   -0.00453
 70 O     0.00680    0.02635   -0.00395
 71 O    -0.00695   -0.00399   -0.01376
 72 O    -0.02695    0.03645   -0.02418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168018    1.480187   14.199182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450799    3.701857   14.194343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738447    1.480482   14.202265    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025008    3.701808   14.199854    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310307    4.438107   16.314857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025633    2.218909   16.322589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738409    4.441634   16.289771    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455517    2.219192   16.310267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736400    5.931455   14.198793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024644    8.155924   14.202579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307500    5.927909   14.207163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590424    8.155780   14.201473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598145    6.668991   16.307268    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309700    8.899890   16.313748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022313    6.670126   16.304855    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306263    1.478175   14.201984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591370    3.703293   14.198577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168611    4.442079   16.296956    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594674    2.217467   16.307316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167671    5.930585   14.199239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452453    8.155528   14.197174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738767    8.896686   16.298960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452211    6.670133   16.308398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169185    8.897214   16.295165    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163375    1.275103   20.071377    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112803    2.148363   18.991322    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849153    2.162972   20.667291    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824038    4.280056   19.870703    ( 0.0000,  0.0000,  0.0000)
  52 H      3.935665    4.147709   18.740878    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613399    3.588817   20.053625    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951768    4.653408   18.952564    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405506    1.336924   20.607832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416491    3.034310   20.446853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487808    5.923519   20.726084    ( 0.0000,  0.0000,  0.0000)
  58 H      6.822674    6.695094   20.958631    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802799    8.872161   20.045235    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001558    8.927839   19.005493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.686895    7.972718   20.412952    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010317    8.649419   18.974963    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706510    5.775969   20.379982    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631077    7.344089   20.538752    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300237    2.132783   19.974595    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836592    4.220296   19.739378    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110237    8.843777   19.948610    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855587    2.213613   20.984911    ( 0.0000,  0.0000,  0.0000)
  69 O      0.118476    6.787114   21.066527    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827781    8.917680   19.988908    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125365    4.449803   19.915389    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138443    6.540572   20.841207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:53  -5.56   +inf  -266.924769    3             
iter:   2  09:00:56  -5.96  -3.91  -266.924479    2             
iter:   3  09:01:59  -6.73  -4.00  -266.924374    2             
iter:   4  09:03:02  -6.49  -4.40  -266.924289    3             
iter:   5  09:04:06  -7.03  -4.48  -266.924238    2             
iter:   6  09:05:09  -7.11  -4.57  -266.924242    2             
iter:   7  09:06:12  -7.22  -4.85  -266.924284    2             
iter:   8  09:07:15  -7.96  -4.83  -266.924278    2             

Converged after 8 iterations.

Dipole moment: (22.273056, 6.476720, 0.119688) |e|*Ang

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

Kinetic:       -620.394239
Potential:     +464.950148
External:        +0.000000
XC:            -122.148189
Entropy (-ST):   -0.553679
Local:          +10.944841
--------------------------
Free energy:   -267.201118
Extrapolated:  -266.924278

Fermi level: -2.22319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46797    0.23010
  0   295     -2.43451    0.22304
  0   296     -2.41020    0.21662
  0   297     -2.26111    0.14842

  1   294     -2.52228    0.23804
  1   295     -2.50832    0.23635
  1   296     -2.46009    0.22861
  1   297     -2.36090    0.19963


No gap

Forces in eV/Ang:
  0 Cu    0.00075   -0.00137    0.04287
  1 Cu    0.00329    0.00114    0.04317
  2 Cu   -0.00009   -0.00155    0.04395
  3 Cu    0.00052    0.00248    0.04566
  4 Cu    0.00720   -0.00369   -0.01652
  5 Cu    0.00606    0.00110   -0.00792
  6 Cu    0.00341   -0.00476   -0.01382
  7 Cu    0.00120   -0.00409    0.00242
  8 Cu   -0.00068    0.00003    0.00035
  9 Cu   -0.00044   -0.00037    0.00113
 10 Cu   -0.00017    0.00051    0.00176
 11 Cu   -0.00020   -0.00064    0.00070
 12 Cu   -0.00292   -0.00076    0.00476
 13 Cu   -0.00216    0.00101    0.00557
 14 Cu    0.00039    0.00123   -0.00669
 15 Cu   -0.00044   -0.00004    0.00229
 16 Cu    0.00065   -0.00039    0.04597
 17 Cu    0.00227    0.00241    0.03939
 18 Cu   -0.00012    0.00306    0.04073
 19 Cu   -0.00151    0.00278    0.04492
 20 Cu    0.00176   -0.00918    0.00115
 21 Cu    0.00812    0.00240    0.00287
 22 Cu   -0.00374    0.00501   -0.00022
 23 Cu   -0.00051    0.00130    0.00024
 24 Cu   -0.00067    0.00104    0.00147
 25 Cu   -0.00050    0.00031    0.00127
 26 Cu   -0.00078    0.00050    0.00136
 27 Cu   -0.00126   -0.00036    0.00453
 28 Cu   -0.00203    0.00102    0.00648
 29 Cu   -0.00191    0.00015    0.00332
 30 Cu    0.00051    0.00123    0.04653
 31 Cu   -0.00250    0.00102    0.04302
 32 Cu    0.00211   -0.00308    0.00142
 33 Cu   -0.00230   -0.00289   -0.02709
 34 Cu   -0.00096   -0.00013    0.00123
 35 Cu   -0.00116   -0.00038   -0.00018
 36 Cu   -0.00120   -0.00022    0.00073
 37 Cu   -0.00143    0.00077    0.00598
 38 Cu    0.00047    0.00310    0.04383
 39 Cu    0.00022    0.00193    0.04685
 40 Cu   -0.00322    0.00054   -0.00746
 41 Cu    0.01004    0.00220   -0.00900
 42 Cu    0.00341    0.00127   -0.01192
 43 Cu   -0.00060    0.00063    0.00036
 44 Cu   -0.00057    0.00172    0.00106
 45 Cu   -0.00083    0.00122    0.00597
 46 Cu   -0.00014    0.00001    0.00222
 47 Cu   -0.00041    0.00080    0.00663
 48 H    -0.02931    0.00957    0.00071
 49 H    -0.00244    0.00609   -0.02175
 50 H     0.01364   -0.01810   -0.02777
 51 H     0.00968   -0.00537    0.00238
 52 H     0.05335   -0.01445    0.06567
 53 H    -0.00820    0.00717   -0.00671
 54 H    -0.00331   -0.00837   -0.01616
 55 H     0.00032   -0.01861   -0.00973
 56 H     0.02221   -0.05290    0.08269
 57 H     0.00841   -0.00053   -0.01540
 58 H     0.01881    0.00715   -0.00284
 59 H    -0.00254    0.02343    0.00136
 60 H    -0.00356    0.00536   -0.01381
 61 H     0.00894    0.02220   -0.00164
 62 H     0.00480    0.03237    0.00156
 63 H    -0.03724   -0.05484   -0.02676
 64 H     0.03521   -0.04048    0.01879
 65 O    -0.03120    0.00113   -0.01551
 66 O    -0.00491    0.00743    0.04681
 67 O    -0.00025    0.03403    0.00719
 68 O     0.01514   -0.03188    0.03209
 69 O    -0.00344    0.01369   -0.00456
 70 O     0.00147    0.02908   -0.00013
 71 O    -0.00716   -0.00319   -0.01246
 72 O     0.00047    0.13677    0.01399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168149    1.480206   14.199191    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450947    3.701894   14.194421    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738548    1.480504   14.202223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025094    3.701853   14.199929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310533    4.438127   16.314818    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025819    2.218890   16.322612    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738607    4.441606   16.290018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455731    2.219192   16.310336    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736502    5.931389   14.198840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024714    8.155916   14.202560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307605    5.927924   14.207113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590504    8.155778   14.201501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598332    6.668990   16.307357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309853    8.899892   16.313801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022507    6.670144   16.304783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306353    1.478201   14.201988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591498    3.703308   14.198551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168812    4.442101   16.296993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594865    2.217458   16.307343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167769    5.930579   14.199190    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452546    8.155508   14.197141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738939    8.896725   16.298948    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452397    6.670174   16.308316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169356    8.897230   16.295213    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163488    1.274960   20.071173    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113024    2.147703   18.990799    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848881    2.162997   20.666448    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824003    4.279638   19.870461    ( 0.0000,  0.0000,  0.0000)
  52 H      3.935005    4.145470   18.740607    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613581    3.588585   20.053603    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951646    4.653146   18.952636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405512    1.336954   20.607340    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415796    3.034536   20.446661    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487139    5.923330   20.726334    ( 0.0000,  0.0000,  0.0000)
  58 H      6.821948    6.694880   20.958440    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802768    8.871404   20.045167    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001296    8.926709   19.005137    ( 0.0000,  0.0000,  0.0000)
  61 H      0.686522    7.972376   20.413072    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010167    8.648918   18.975033    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706270    5.775233   20.380173    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630980    7.342843   20.538891    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300385    2.132450   19.974109    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836315    4.219240   19.738544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110143    8.843433   19.948671    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855347    2.213512   20.984443    ( 0.0000,  0.0000,  0.0000)
  69 O      0.117528    6.787096   21.066610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827905    8.916564   19.988684    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125304    4.449629   19.915451    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137736    6.540657   20.841039    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:31  -5.44   +inf  -266.924477    3             
iter:   2  09:13:34  -5.80  -3.80  -266.924476    3             
iter:   3  09:14:37  -6.50  -3.97  -266.924094    2             
iter:   4  09:15:40  -6.93  -4.28  -266.924102    2             
iter:   5  09:16:44  -6.92  -4.46  -266.924080    2             
iter:   6  09:17:47  -7.34  -4.74  -266.924058    2             
iter:   7  09:18:50  -7.17  -4.80  -266.924054    2             
iter:   8  09:19:53  -8.45  -4.97  -266.924049    2             

Converged after 8 iterations.

Dipole moment: (22.298303, 6.636013, 0.121330) |e|*Ang

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

Kinetic:       -620.130795
Potential:     +464.724649
External:        +0.000000
XC:            -122.185081
Entropy (-ST):   -0.553741
Local:          +10.944049
--------------------------
Free energy:   -267.200920
Extrapolated:  -266.924049

Fermi level: -2.22247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46730    0.23011
  0   295     -2.43386    0.22306
  0   296     -2.40955    0.21664
  0   297     -2.26044    0.14845

  1   294     -2.52160    0.23805
  1   295     -2.50755    0.23634
  1   296     -2.45940    0.22861
  1   297     -2.36010    0.19960


No gap

Forces in eV/Ang:
  0 Cu    0.00126   -0.00211    0.04128
  1 Cu    0.00210    0.00150    0.04150
  2 Cu    0.00082   -0.00235    0.04284
  3 Cu    0.00220    0.00294    0.04408
  4 Cu    0.00753   -0.00300   -0.01815
  5 Cu    0.00711    0.00064   -0.00915
  6 Cu    0.00249   -0.00416   -0.01467
  7 Cu    0.00060   -0.00449    0.00089
  8 Cu   -0.00109    0.00001    0.00031
  9 Cu   -0.00135    0.00006   -0.00006
 10 Cu   -0.00027    0.00021    0.00069
 11 Cu    0.00037   -0.00042   -0.00085
 12 Cu   -0.00174   -0.00062    0.00147
 13 Cu   -0.00128    0.00084    0.00227
 14 Cu   -0.00027    0.00159   -0.01199
 15 Cu   -0.00188   -0.00009   -0.00109
 16 Cu   -0.00091    0.00049    0.04423
 17 Cu    0.00175    0.00205    0.03776
 18 Cu    0.00035    0.00367    0.03877
 19 Cu   -0.00231    0.00223    0.04306
 20 Cu    0.00107   -0.00973   -0.00002
 21 Cu    0.00743    0.00274    0.00127
 22 Cu   -0.00371    0.00556   -0.00100
 23 Cu   -0.00093    0.00183   -0.00142
 24 Cu   -0.00043    0.00073    0.00056
 25 Cu    0.00017    0.00037    0.00096
 26 Cu   -0.00059    0.00001    0.00131
 27 Cu   -0.00083   -0.00009    0.00092
 28 Cu   -0.00084    0.00080    0.00315
 29 Cu   -0.00111    0.00040   -0.00017
 30 Cu   -0.00092    0.00039    0.04518
 31 Cu   -0.00302    0.00144    0.04163
 32 Cu    0.00191   -0.00347    0.00089
 33 Cu   -0.00145   -0.00216   -0.02760
 34 Cu   -0.00057   -0.00029    0.00085
 35 Cu   -0.00100    0.00018   -0.00013
 36 Cu   -0.00207    0.00004   -0.00330
 37 Cu   -0.00111    0.00080    0.00235
 38 Cu    0.00153    0.00408    0.04245
 39 Cu    0.00152    0.00138    0.04541
 40 Cu   -0.00255   -0.00018   -0.00832
 41 Cu    0.01023    0.00155   -0.01052
 42 Cu    0.00430    0.00168   -0.01321
 43 Cu   -0.00094    0.00074    0.00025
 44 Cu   -0.00092    0.00119    0.00033
 45 Cu   -0.00115    0.00062    0.00243
 46 Cu   -0.00159    0.00002   -0.00112
 47 Cu   -0.00138    0.00050    0.00335
 48 H    -0.02766    0.00577    0.00139
 49 H    -0.00205    0.00657   -0.02153
 50 H     0.01166   -0.01797   -0.02597
 51 H     0.00480   -0.00527    0.00218
 52 H     0.05555   -0.01519    0.04587
 53 H    -0.01035    0.00450   -0.00616
 54 H    -0.00357   -0.00747   -0.01723
 55 H    -0.00131   -0.02162   -0.01014
 56 H     0.02431   -0.05648    0.08182
 57 H     0.00574    0.00615   -0.01295
 58 H     0.01298    0.00731   -0.00301
 59 H     0.00311    0.02334    0.00106
 60 H    -0.00367    0.00506   -0.01092
 61 H     0.00971    0.02525   -0.00280
 62 H     0.00518    0.03271    0.00239
 63 H    -0.03288   -0.04424   -0.02279
 64 H     0.00437    0.00601    0.00003
 65 O    -0.03545    0.00653   -0.01366
 66 O    -0.00012    0.01410    0.07327
 67 O    -0.00064    0.03022    0.00827
 68 O     0.01898   -0.02715    0.03151
 69 O     0.00614    0.00521   -0.00744
 70 O    -0.00712    0.03659   -0.00253
 71 O    -0.00634    0.00093   -0.00985
 72 O     0.02860    0.07378    0.02875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168316    1.480234   14.199202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451116    3.701936   14.194511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738673    1.480533   14.202179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025206    3.701905   14.200004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310807    4.438147   16.314762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026047    2.218886   16.322641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738843    4.441582   16.290208    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455992    2.219211   16.310420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736621    5.931325   14.198888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024806    8.155907   14.202522    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307743    5.927943   14.207056    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590607    8.155777   14.201520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598567    6.668991   16.307417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310052    8.899901   16.313844    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022748    6.670164   16.304677    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306460    1.478232   14.201990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591659    3.703334   14.198526    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169067    4.442129   16.297015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595103    2.217460   16.307350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167891    5.930573   14.199141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452656    8.155485   14.197095    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739147    8.896770   16.298906    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452617    6.670214   16.308207    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169564    8.897257   16.295254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163599    1.274735   20.070976    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113328    2.146937   18.990181    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848562    2.162951   20.665502    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823996    4.279067   19.870122    ( 0.0000,  0.0000,  0.0000)
  52 H      3.934230    4.142670   18.739905    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613783    3.588301   20.053583    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951488    4.652876   18.952700    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405532    1.336882   20.606773    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414984    3.034672   20.446283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486324    5.923127   20.726637    ( 0.0000,  0.0000,  0.0000)
  58 H      6.821091    6.694596   20.958234    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802815    8.870396   20.045092    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001003    8.925248   19.004654    ( 0.0000,  0.0000,  0.0000)
  61 H      0.686076    7.972008   20.413194    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009987    8.648283   18.975092    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705502    5.773351   20.379778    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630849    7.341306   20.539041    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300519    2.132127   19.973526    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835834    4.218198   19.737976    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110032    8.842974   19.948784    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855122    2.213467   20.983862    ( 0.0000,  0.0000,  0.0000)
  69 O      0.116324    6.787058   21.066654    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827916    8.915505   19.988458    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125230    4.449469   19.915589    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137389    6.541591   20.841416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:05  -5.26   +inf  -266.924434    3             
iter:   2  09:25:08  -5.81  -3.82  -266.923995    2             
iter:   3  09:26:11  -6.53  -3.93  -266.923809    2             
iter:   4  09:27:14  -5.69  -4.27  -266.923789    2             
iter:   5  09:28:17  -6.51  -4.35  -266.923656    2             
iter:   6  09:29:20  -6.88  -4.55  -266.923656    2             
iter:   7  09:30:23  -7.22  -4.84  -266.923674    2             
iter:   8  09:31:26  -8.05  -5.03  -266.923684    2             

Converged after 8 iterations.

Dipole moment: (22.330492, 6.810317, 0.119696) |e|*Ang

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

Kinetic:       -620.369127
Potential:     +464.937185
External:        +0.000000
XC:            -122.153799
Entropy (-ST):   -0.553688
Local:          +10.938901
--------------------------
Free energy:   -267.200528
Extrapolated:  -266.923684

Fermi level: -2.22353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46829    0.23010
  0   295     -2.43488    0.22305
  0   296     -2.41061    0.21664
  0   297     -2.26146    0.14842

  1   294     -2.52266    0.23804
  1   295     -2.50864    0.23634
  1   296     -2.46047    0.22862
  1   297     -2.36113    0.19959


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00227    0.04180
  1 Cu    0.00352    0.00154    0.04222
  2 Cu   -0.00018   -0.00232    0.04261
  3 Cu    0.00016    0.00286    0.04462
  4 Cu    0.00736   -0.00241   -0.01650
  5 Cu    0.00609    0.00052   -0.00830
  6 Cu    0.00351   -0.00362   -0.01401
  7 Cu    0.00149   -0.00474    0.00213
  8 Cu   -0.00101   -0.00046    0.00116
  9 Cu   -0.00078    0.00005    0.00066
 10 Cu   -0.00033    0.00016    0.00287
 11 Cu   -0.00016   -0.00017    0.00004
 12 Cu   -0.00346   -0.00033    0.00414
 13 Cu   -0.00260    0.00104    0.00432
 14 Cu    0.00021    0.00211   -0.00883
 15 Cu   -0.00083   -0.00029    0.00050
 16 Cu    0.00087    0.00038    0.04526
 17 Cu    0.00239    0.00198    0.03866
 18 Cu   -0.00024    0.00393    0.04023
 19 Cu   -0.00155    0.00241    0.04437
 20 Cu    0.00186   -0.01009    0.00085
 21 Cu    0.00818    0.00300    0.00252
 22 Cu   -0.00372    0.00552   -0.00101
 23 Cu   -0.00048    0.00198   -0.00021
 24 Cu   -0.00043    0.00045    0.00214
 25 Cu   -0.00060    0.00057    0.00161
 26 Cu   -0.00067   -0.00010    0.00199
 27 Cu   -0.00137    0.00008    0.00209
 28 Cu   -0.00193    0.00055    0.00433
 29 Cu   -0.00230    0.00031    0.00328
 30 Cu    0.00069    0.00047    0.04544
 31 Cu   -0.00236    0.00144    0.04181
 32 Cu    0.00234   -0.00366    0.00150
 33 Cu   -0.00199   -0.00186   -0.02729
 34 Cu   -0.00082   -0.00068    0.00197
 35 Cu   -0.00137    0.00018    0.00018
 36 Cu   -0.00131    0.00005   -0.00122
 37 Cu   -0.00141    0.00049    0.00366
 38 Cu    0.00037    0.00378    0.04287
 39 Cu    0.00015    0.00156    0.04600
 40 Cu   -0.00322   -0.00029   -0.00784
 41 Cu    0.01029    0.00089   -0.00931
 42 Cu    0.00380    0.00175   -0.01221
 43 Cu   -0.00081    0.00109    0.00104
 44 Cu   -0.00083    0.00133    0.00204
 45 Cu   -0.00124    0.00058    0.00473
 46 Cu   -0.00033    0.00010    0.00135
 47 Cu   -0.00047    0.00030    0.00483
 48 H    -0.02727    0.00387    0.00197
 49 H    -0.00188    0.00703   -0.02153
 50 H     0.01088   -0.01702   -0.02477
 51 H    -0.01056   -0.00384    0.00450
 52 H     0.05505   -0.01369    0.05144
 53 H    -0.01207    0.00263   -0.00540
 54 H    -0.00310   -0.00716   -0.01438
 55 H    -0.00250   -0.02293   -0.00971
 56 H     0.02708   -0.06001    0.08231
 57 H     0.00257    0.01342   -0.00986
 58 H     0.00164    0.00853   -0.00365
 59 H     0.00425    0.02339    0.00149
 60 H    -0.00465    0.00432   -0.00211
 61 H     0.00942    0.02736   -0.00309
 62 H     0.00578    0.03348    0.00678
 63 H     0.01443    0.04270    0.02829
 64 H    -0.03763    0.07327   -0.02520
 65 O    -0.03710    0.00839   -0.01280
 66 O     0.01861    0.01649    0.06666
 67 O    -0.00204    0.02745    0.00383
 68 O     0.01992   -0.02758    0.02932
 69 O     0.02348   -0.00423   -0.00986
 70 O    -0.00845    0.04058   -0.01223
 71 O    -0.00655    0.00395   -0.01327
 72 O     0.01881   -0.08839   -0.00198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168529    1.480264   14.199232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451320    3.701984   14.194627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738826    1.480571   14.202179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025339    3.701971   14.200096    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311105    4.438175   16.314740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026298    2.218906   16.322724    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739136    4.441575   16.290391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456334    2.219250   16.310559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736771    5.931268   14.198963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024925    8.155894   14.202493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307904    5.927973   14.207004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590737    8.155779   14.201540    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598850    6.669002   16.307465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310283    8.899917   16.313898    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023021    6.670185   16.304603    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306581    1.478262   14.202012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591852    3.703375   14.198508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169400    4.442167   16.297064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595393    2.217471   16.307358    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168044    5.930575   14.199109    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452788    8.155465   14.197067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739399    8.896822   16.298876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452903    6.670257   16.308117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169839    8.897297   16.295318    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163714    1.274373   20.070799    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113742    2.146057   18.989444    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848178    2.162820   20.664456    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823693    4.278337   19.869718    ( 0.0000,  0.0000,  0.0000)
  52 H      3.933304    4.139206   18.738808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613973    3.587919   20.053584    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951292    4.652607   18.952815    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405550    1.336645   20.606126    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414089    3.034613   20.445700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.485271    5.923060   20.727069    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819841    6.694251   20.958000    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802979    8.869082   20.045021    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000648    8.923356   19.004200    ( 0.0000,  0.0000,  0.0000)
  61 H      0.685536    7.971654   20.413311    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009787    8.647505   18.975229    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705096    5.771918   20.379758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629795    7.340826   20.538673    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300602    2.131857   19.972843    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835502    4.217212   19.737588    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109870    8.842322   19.948867    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854944    2.213463   20.983103    ( 0.0000,  0.0000,  0.0000)
  69 O      0.115180    6.786798   21.066598    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827767    8.914583   19.988020    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125134    4.449390   19.915745    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137267    6.540119   20.841797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:34  -5.24   +inf  -266.923798    3             
iter:   2  09:35:37  -5.69  -3.78  -266.923815    2             
iter:   3  09:36:40  -6.46  -3.88  -266.923333    2             
iter:   4  09:37:43  -5.90  -4.30  -266.923408    3             
iter:   5  09:38:46  -6.81  -4.39  -266.923356    2             
iter:   6  09:39:49  -6.99  -4.50  -266.923327    2             
iter:   7  09:40:52  -6.94  -4.77  -266.923305    2             
iter:   8  09:41:55  -8.09  -4.91  -266.923296    2             

Converged after 8 iterations.

Dipole moment: (22.353912, 7.005287, 0.119815) |e|*Ang

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

Kinetic:       -620.202032
Potential:     +464.774181
External:        +0.000000
XC:            -122.155048
Entropy (-ST):   -0.553744
Local:          +10.936475
--------------------------
Free energy:   -267.200168
Extrapolated:  -266.923296

Fermi level: -2.22376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46862    0.23011
  0   295     -2.43517    0.22306
  0   296     -2.41093    0.21666
  0   297     -2.26177    0.14847

  1   294     -2.52294    0.23805
  1   295     -2.50879    0.23633
  1   296     -2.46072    0.22862
  1   297     -2.36135    0.19958


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00186    0.04123
  1 Cu    0.00229    0.00137    0.04140
  2 Cu    0.00041   -0.00234    0.04297
  3 Cu    0.00195    0.00280    0.04392
  4 Cu    0.00768   -0.00295   -0.01761
  5 Cu    0.00702    0.00065   -0.00940
  6 Cu    0.00282   -0.00424   -0.01429
  7 Cu    0.00106   -0.00437    0.00080
  8 Cu   -0.00155    0.00002    0.00045
  9 Cu   -0.00206   -0.00030   -0.00108
 10 Cu   -0.00029   -0.00000    0.00097
 11 Cu    0.00093   -0.00100   -0.00172
 12 Cu   -0.00149   -0.00076   -0.00055
 13 Cu   -0.00119    0.00068   -0.00001
 14 Cu   -0.00040    0.00158   -0.01218
 15 Cu   -0.00290   -0.00061   -0.00339
 16 Cu   -0.00049    0.00050    0.04387
 17 Cu    0.00182    0.00213    0.03734
 18 Cu    0.00030    0.00355    0.03844
 19 Cu   -0.00175    0.00230    0.04267
 20 Cu    0.00173   -0.00949   -0.00036
 21 Cu    0.00770    0.00260    0.00166
 22 Cu   -0.00331    0.00564   -0.00130
 23 Cu   -0.00106    0.00242   -0.00222
 24 Cu   -0.00044    0.00113    0.00085
 25 Cu    0.00020    0.00001    0.00161
 26 Cu   -0.00049    0.00030    0.00135
 27 Cu   -0.00094    0.00031   -0.00169
 28 Cu   -0.00069    0.00080    0.00100
 29 Cu   -0.00110    0.00120   -0.00055
 30 Cu   -0.00040    0.00040    0.04518
 31 Cu   -0.00297    0.00121    0.04149
 32 Cu    0.00217   -0.00338    0.00068
 33 Cu   -0.00123   -0.00219   -0.02736
 34 Cu   -0.00047   -0.00020    0.00100
 35 Cu   -0.00140   -0.00012    0.00034
 36 Cu   -0.00308   -0.00025   -0.00586
 37 Cu   -0.00108    0.00065   -0.00079
 38 Cu    0.00115    0.00414    0.04240
 39 Cu    0.00089    0.00144    0.04533
 40 Cu   -0.00272   -0.00005   -0.00868
 41 Cu    0.01019    0.00151   -0.01017
 42 Cu    0.00420    0.00158   -0.01284
 43 Cu   -0.00117    0.00068    0.00072
 44 Cu   -0.00088    0.00153    0.00068
 45 Cu   -0.00151    0.00012   -0.00016
 46 Cu   -0.00225    0.00067   -0.00240
 47 Cu   -0.00158    0.00050    0.00072
 48 H    -0.02991    0.00695    0.00190
 49 H    -0.00199    0.00802   -0.02245
 50 H     0.01299   -0.01521   -0.02442
 51 H    -0.01343   -0.00296    0.00609
 52 H     0.05285   -0.00914    0.07975
 53 H    -0.01114    0.00529   -0.00556
 54 H    -0.00271   -0.00638   -0.01329
 55 H    -0.00106   -0.01856   -0.00676
 56 H     0.02851   -0.05859    0.08114
 57 H     0.00646    0.00473   -0.01328
 58 H     0.00373    0.00860   -0.00310
 59 H    -0.00395    0.02384    0.00241
 60 H    -0.00365    0.00457   -0.00336
 61 H     0.00814    0.02610   -0.00212
 62 H     0.00537    0.03337    0.00598
 63 H     0.02066    0.05142    0.03303
 64 H    -0.00677    0.02658   -0.00662
 65 O    -0.03377    0.00373   -0.00813
 66 O     0.02171    0.01353    0.03505
 67 O    -0.00195    0.02982    0.00572
 68 O     0.01609   -0.03874    0.03027
 69 O     0.01772    0.00791   -0.00557
 70 O     0.00370    0.03767   -0.00579
 71 O    -0.00733   -0.00018   -0.01305
 72 O    -0.02144   -0.04483   -0.02954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168787    1.480314   14.199269    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451536    3.702031   14.194732    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739015    1.480619   14.202188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025527    3.702035   14.200163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311484    4.438205   16.314638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026613    2.218951   16.322762    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739483    4.441579   16.290473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456722    2.219313   16.310673    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736944    5.931233   14.199020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025076    8.155894   14.202442    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308116    5.928002   14.206959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590904    8.155797   14.201544    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599202    6.669034   16.307396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310586    8.899951   16.313879    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023366    6.670235   16.304469    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306728    1.478307   14.202034    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592085    3.703428   14.198502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169785    4.442212   16.297027    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595757    2.217501   16.307250    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168226    5.930577   14.199091    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452946    8.155455   14.197024    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739698    8.896875   16.298731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453223    6.670324   16.307954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170165    8.897365   16.295300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163768    1.273923   20.070646    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114303    2.145065   18.988534    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847777    2.162609   20.663292    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822950    4.277426   19.869272    ( 0.0000,  0.0000,  0.0000)
  52 H      3.932129    4.134996   18.737956    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614173    3.587490   20.053607    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951055    4.652367   18.953022    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405615    1.336292   20.605457    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413125    3.034335   20.444833    ( 0.0000,  0.0000,  0.0000)
  57 H      0.484027    5.922938   20.727571    ( 0.0000,  0.0000,  0.0000)
  58 H      6.818164    6.693826   20.957749    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803075    8.867391   20.044978    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000236    8.920908   19.003743    ( 0.0000,  0.0000,  0.0000)
  61 H      0.684846    7.971286   20.413446    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009549    8.646550   18.975441    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705303    5.771256   20.380330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628405    7.340420   20.538147    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300713    2.131531   19.972156    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835432    4.216199   19.736594    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109647    8.841490   19.948959    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854731    2.213194   20.982154    ( 0.0000,  0.0000,  0.0000)
  69 O      0.113962    6.786583   21.066532    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827736    8.913728   19.987484    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124992    4.449310   19.915929    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136375    6.536790   20.841463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:07  -4.93   +inf  -266.924972    3             
iter:   2  09:47:10  -5.19  -3.54  -266.923897    2             
iter:   3  09:48:13  -6.00  -3.65  -266.922910    2             
iter:   4  09:49:16  -5.52  -4.14  -266.922813    3             
iter:   5  09:50:19  -6.58  -4.25  -266.922671    2             
iter:   6  09:51:22  -6.53  -4.24  -266.922641    2             
iter:   7  09:52:25  -6.82  -4.64  -266.922679    2             
iter:   8  09:53:28  -7.54  -4.92  -266.922702    2             

Converged after 8 iterations.

Dipole moment: (22.376409, 7.228103, 0.118508) |e|*Ang

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

Kinetic:       -620.492762
Potential:     +465.033415
External:        +0.000000
XC:            -122.126445
Entropy (-ST):   -0.553655
Local:          +10.939918
--------------------------
Free energy:   -267.199529
Extrapolated:  -266.922702

Fermi level: -2.22427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46898    0.23009
  0   295     -2.43559    0.22304
  0   296     -2.41139    0.21665
  0   297     -2.26216    0.14840

  1   294     -2.52337    0.23804
  1   295     -2.50935    0.23634
  1   296     -2.46120    0.22861
  1   297     -2.36184    0.19957


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00221    0.04265
  1 Cu    0.00343    0.00133    0.04327
  2 Cu    0.00003   -0.00211    0.04323
  3 Cu    0.00029    0.00268    0.04561
  4 Cu    0.00762   -0.00242   -0.01558
  5 Cu    0.00637    0.00071   -0.00773
  6 Cu    0.00356   -0.00370   -0.01305
  7 Cu    0.00169   -0.00459    0.00257
  8 Cu   -0.00190   -0.00074    0.00083
  9 Cu   -0.00131   -0.00081   -0.00067
 10 Cu   -0.00059    0.00001    0.00222
 11 Cu    0.00016   -0.00099   -0.00087
 12 Cu   -0.00321   -0.00034    0.00410
 13 Cu   -0.00225    0.00116    0.00442
 14 Cu   -0.00002    0.00242   -0.00818
 15 Cu   -0.00180   -0.00032    0.00039
 16 Cu    0.00072    0.00018    0.04634
 17 Cu    0.00236    0.00214    0.03963
 18 Cu   -0.00023    0.00381    0.04138
 19 Cu   -0.00187    0.00262    0.04541
 20 Cu    0.00192   -0.00978    0.00132
 21 Cu    0.00817    0.00287    0.00300
 22 Cu   -0.00358    0.00536   -0.00063
 23 Cu   -0.00042    0.00230   -0.00127
 24 Cu    0.00007    0.00112    0.00186
 25 Cu   -0.00066    0.00052    0.00193
 26 Cu   -0.00053    0.00070    0.00204
 27 Cu   -0.00183    0.00008    0.00238
 28 Cu   -0.00172    0.00047    0.00465
 29 Cu   -0.00222    0.00060    0.00395
 30 Cu    0.00040    0.00069    0.04614
 31 Cu   -0.00243    0.00133    0.04267
 32 Cu    0.00261   -0.00344    0.00275
 33 Cu   -0.00147   -0.00200   -0.02622
 34 Cu   -0.00013   -0.00084    0.00167
 35 Cu   -0.00171   -0.00070    0.00017
 36 Cu   -0.00235    0.00000   -0.00002
 37 Cu   -0.00182    0.00065    0.00422
 38 Cu    0.00054    0.00358    0.04373
 39 Cu    0.00048    0.00173    0.04688
 40 Cu   -0.00297    0.00000   -0.00725
 41 Cu    0.01058    0.00075   -0.00913
 42 Cu    0.00436    0.00152   -0.01160
 43 Cu   -0.00122    0.00132    0.00110
 44 Cu   -0.00137    0.00224    0.00181
 45 Cu   -0.00137    0.00010    0.00505
 46 Cu   -0.00075    0.00004    0.00265
 47 Cu   -0.00106    0.00014    0.00455
 48 H    -0.03240    0.01060    0.00136
 49 H    -0.00109    0.00895   -0.01811
 50 H     0.01497   -0.01406   -0.02502
 51 H     0.00867   -0.00406    0.00279
 52 H     0.05316   -0.00794    0.07929
 53 H    -0.01007    0.00795   -0.00632
 54 H    -0.00277   -0.00529   -0.01459
 55 H    -0.00103   -0.01700   -0.00664
 56 H     0.02962   -0.05624    0.07866
 57 H     0.01011   -0.00342   -0.01696
 58 H     0.01849    0.00743   -0.00167
 59 H    -0.00605    0.02542    0.00209
 60 H    -0.00206    0.00549   -0.01030
 61 H     0.00666    0.02267   -0.00096
 62 H     0.00490    0.03272    0.00258
 63 H    -0.03121   -0.04128   -0.02602
 64 H     0.04582   -0.06030    0.02471
 65 O    -0.03149   -0.00119   -0.01193
 66 O    -0.00833    0.00388    0.03655
 67 O     0.00115    0.03439    0.00632
 68 O     0.01306   -0.04288    0.03144
 69 O    -0.00584    0.01702   -0.00284
 70 O     0.00596    0.02865    0.00340
 71 O    -0.00604   -0.00479   -0.01306
 72 O    -0.01933    0.15203    0.00108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169087    1.480367   14.199325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451788    3.702066   14.194833    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739237    1.480684   14.202247    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025755    3.702100   14.200223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311902    4.438255   16.314586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026973    2.219046   16.322886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739906    4.441624   16.290559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457198    2.219419   16.310881    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737163    5.931221   14.199085    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025280    8.155913   14.202393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308358    5.928048   14.206933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591114    8.155848   14.201547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599609    6.669090   16.307314    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310941    8.900002   16.313883    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023759    6.670304   16.304401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306915    1.478352   14.202076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592353    3.703480   14.198506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170250    4.442278   16.297065    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596183    2.217559   16.307159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168442    5.930602   14.199100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453120    8.155482   14.196996    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740056    8.896931   16.298610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453627    6.670404   16.307855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170571    8.897459   16.295306    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163676    1.273481   20.070504    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115077    2.143979   18.987547    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847428    2.162316   20.661971    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822369    4.276258   19.868673    ( 0.0000,  0.0000,  0.0000)
  52 H      3.930681    4.129902   18.737382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614410    3.587096   20.053633    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950762    4.652200   18.953294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405749    1.335822   20.604774    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412113    3.033849   20.443582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482681    5.922509   20.728041    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816446    6.693272   20.957526    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803026    8.865302   20.044958    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999796    8.917808   19.003062    ( 0.0000,  0.0000,  0.0000)
  61 H      0.683937    7.970806   20.413633    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009252    8.645380   18.975634    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704649    5.768664   20.379801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628224    7.337449   20.538389    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300924    2.130993   19.971347    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834757    4.214833   19.734948    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109448    8.840598   19.949079    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854400    2.212461   20.981034    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111953    6.786699   21.066535    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827910    8.912657   19.987107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124833    4.449092   19.916141    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134658    6.537253   20.841228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:56  -4.88   +inf  -266.922782    3             
iter:   2  10:01:59  -6.05  -3.83  -266.922470    3             
iter:   3  10:03:02  -6.12  -4.06  -266.922328    3             
iter:   4  10:04:05  -6.27  -4.03  -266.922333    3             
iter:   5  10:05:08  -6.13  -4.16  -266.922174    2             
iter:   6  10:06:11  -6.60  -4.43  -266.922142    3             
iter:   7  10:07:14  -6.10  -4.55  -266.922200    2             
iter:   8  10:08:18  -7.70  -4.67  -266.922180    2             

Converged after 8 iterations.

Dipole moment: (22.430736, 7.497151, 0.119190) |e|*Ang

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

Kinetic:       -620.281006
Potential:     +464.854428
External:        +0.000000
XC:            -122.162264
Entropy (-ST):   -0.553675
Local:          +10.943499
--------------------------
Free energy:   -267.199017
Extrapolated:  -266.922180

Fermi level: -2.22393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46852    0.23007
  0   295     -2.43526    0.22305
  0   296     -2.41110    0.21666
  0   297     -2.26186    0.14843

  1   294     -2.52306    0.23805
  1   295     -2.50903    0.23634
  1   296     -2.46086    0.22861
  1   297     -2.36142    0.19954


No gap

Forces in eV/Ang:
  0 Cu    0.00134   -0.00071    0.04274
  1 Cu    0.00164    0.00108    0.04259
  2 Cu    0.00022   -0.00187    0.04555
  3 Cu    0.00284    0.00254    0.04523
  4 Cu    0.00794   -0.00397   -0.01666
  5 Cu    0.00754    0.00113   -0.00931
  6 Cu    0.00287   -0.00541   -0.01338
  7 Cu    0.00118   -0.00352    0.00107
  8 Cu   -0.00177    0.00063   -0.00023
  9 Cu   -0.00216   -0.00090   -0.00117
 10 Cu   -0.00003    0.00004    0.00074
 11 Cu    0.00092   -0.00215   -0.00101
 12 Cu   -0.00162   -0.00160    0.00388
 13 Cu   -0.00104    0.00055    0.00406
 14 Cu   -0.00113    0.00102   -0.01192
 15 Cu   -0.00354   -0.00027    0.00117
 16 Cu   -0.00088    0.00028    0.04422
 17 Cu    0.00148    0.00240    0.03781
 18 Cu    0.00062    0.00269    0.03852
 19 Cu   -0.00104    0.00234    0.04269
 20 Cu    0.00250   -0.00839   -0.00053
 21 Cu    0.00777    0.00187    0.00271
 22 Cu   -0.00247    0.00546   -0.00101
 23 Cu   -0.00130    0.00251   -0.00199
 24 Cu   -0.00142    0.00226    0.00159
 25 Cu   -0.00074   -0.00094    0.00270
 26 Cu   -0.00080    0.00104    0.00085
 27 Cu   -0.00142   -0.00011    0.00461
 28 Cu   -0.00142    0.00171    0.00627
 29 Cu   -0.00139    0.00147    0.00209
 30 Cu   -0.00043    0.00086    0.04708
 31 Cu   -0.00324    0.00066    0.04312
 32 Cu    0.00245   -0.00274    0.00040
 33 Cu   -0.00056   -0.00316   -0.02642
 34 Cu   -0.00119    0.00045    0.00071
 35 Cu   -0.00200   -0.00102    0.00080
 36 Cu   -0.00356   -0.00109   -0.00021
 37 Cu   -0.00188    0.00126    0.00611
 38 Cu    0.00119    0.00403    0.04381
 39 Cu    0.00052    0.00147    0.04651
 40 Cu   -0.00250    0.00062   -0.00892
 41 Cu    0.00989    0.00261   -0.00905
 42 Cu    0.00415    0.00111   -0.01187
 43 Cu   -0.00059   -0.00014    0.00064
 44 Cu    0.00040    0.00213    0.00051
 45 Cu   -0.00113    0.00054    0.00589
 46 Cu   -0.00258    0.00038    0.00273
 47 Cu   -0.00198    0.00088    0.00751
 48 H    -0.02985    0.00712    0.00131
 49 H    -0.00065    0.00976   -0.01673
 50 H     0.01345   -0.01461   -0.02455
 51 H     0.00760   -0.00259    0.00172
 52 H     0.05604   -0.00795    0.04636
 53 H    -0.01292    0.00532   -0.00628
 54 H    -0.00373   -0.00415   -0.01604
 55 H    -0.00719   -0.02812   -0.01304
 56 H     0.03391   -0.06240    0.08237
 57 H     0.00204    0.01608   -0.00974
 58 H     0.01044    0.00849   -0.00231
 59 H     0.00586    0.02937    0.00068
 60 H    -0.00334    0.00742   -0.00148
 61 H     0.00642    0.02338   -0.00178
 62 H     0.00543    0.03307    0.00233
 63 H     0.00191    0.02767    0.01001
 64 H    -0.03062    0.05449   -0.02171
 65 O    -0.03540    0.00455   -0.01169
 66 O    -0.00298    0.00501    0.07833
 67 O     0.00290    0.03281    0.00537
 68 O     0.01758   -0.02201    0.03007
 69 O     0.00961   -0.01061   -0.00989
 70 O    -0.01359    0.03130   -0.00887
 71 O    -0.00585   -0.00031   -0.00990
 72 O     0.02503   -0.05184    0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169446    1.480482   14.199366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452053    3.702085   14.194912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739518    1.480777   14.202315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026056    3.702126   14.200271    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312425    4.438287   16.314582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027432    2.219189   16.323105    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740377    4.441671   16.290520    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457719    2.219595   16.311245    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737406    5.931247   14.199132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025494    8.156003   14.202335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308635    5.928065   14.206958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591368    8.155955   14.201502    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600097    6.669178   16.307298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311371    8.900126   16.313975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024236    6.670435   16.304340    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307111    1.478451   14.202106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592653    3.703523   14.198543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170766    4.442338   16.297185    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596683    2.217683   16.307157    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168722    5.930603   14.199124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453379    8.155558   14.196935    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740493    8.897016   16.298548    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454064    6.670521   16.307834    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171039    8.897625   16.295447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163507    1.272923   20.070369    ( 0.0000,  0.0000,  0.0000)
  49 H      7.116148    2.142822   18.986507    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847097    2.161875   20.660468    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821957    4.274814   19.867835    ( 0.0000,  0.0000,  0.0000)
  52 H      3.929019    4.123641   18.735931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614576    3.586653   20.053666    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950357    4.652171   18.953592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405756    1.334760   20.603848    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411197    3.032859   20.442020    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480925    5.922429   20.728743    ( 0.0000,  0.0000,  0.0000)
  58 H      6.814394    6.692593   20.957318    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803238    8.862858   20.044914    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999265    8.913934   19.002424    ( 0.0000,  0.0000,  0.0000)
  61 H      0.682755    7.970224   20.413851    ( 0.0000,  0.0000,  0.0000)
  62 H      1.008904    8.643974   18.975795    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704170    5.766240   20.379262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626698    7.335569   20.537853    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301118    2.130407   19.970396    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833549    4.213027   19.734051    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109345    8.839583   19.949198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854104    2.211891   20.979678    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109559    6.786202   21.066360    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827610    8.911392   19.986463    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124660    4.448874   19.916503    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133584    6.534784   20.841466    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:15  -4.57   +inf  -266.923118    3             
iter:   2  10:15:18  -5.95  -3.92  -266.922124    3             
iter:   3  10:16:21  -5.70  -4.02  -266.921664    2             
iter:   4  10:17:24  -5.39  -4.10  -266.921571    3             
iter:   5  10:18:27  -6.24  -4.16  -266.921548    2             
iter:   6  10:19:30  -6.54  -4.40  -266.921427    3             
iter:   7  10:20:33  -6.05  -4.57  -266.921384    2             
iter:   8  10:21:36  -6.93  -4.74  -266.921404    2             
iter:   9  10:22:39  -6.75  -4.78  -266.921382    2             
iter:  10  10:23:42  -8.34  -5.05  -266.921385    2             

Converged after 10 iterations.

Dipole moment: (22.499139, 7.811389, 0.118634) |e|*Ang

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

Kinetic:       -620.303361
Potential:     +464.872760
External:        +0.000000
XC:            -122.157330
Entropy (-ST):   -0.553674
Local:          +10.943383
--------------------------
Free energy:   -267.198222
Extrapolated:  -266.921385

Fermi level: -2.22455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46918    0.23007
  0   295     -2.43591    0.22305
  0   296     -2.41177    0.21668
  0   297     -2.26249    0.14843

  1   294     -2.52369    0.23805
  1   295     -2.50960    0.23634
  1   296     -2.46152    0.22862
  1   297     -2.36200    0.19952


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00121    0.04191
  1 Cu    0.00247    0.00102    0.04229
  2 Cu    0.00033   -0.00166    0.04305
  3 Cu    0.00171    0.00245    0.04471
  4 Cu    0.00813   -0.00335   -0.01618
  5 Cu    0.00758    0.00133   -0.00870
  6 Cu    0.00327   -0.00452   -0.01339
  7 Cu    0.00144   -0.00369    0.00147
  8 Cu   -0.00229   -0.00049    0.00064
  9 Cu   -0.00185   -0.00107   -0.00176
 10 Cu   -0.00058   -0.00011    0.00105
 11 Cu    0.00051   -0.00170   -0.00207
 12 Cu   -0.00198   -0.00111    0.00344
 13 Cu   -0.00175    0.00059    0.00405
 14 Cu   -0.00064    0.00073   -0.00876
 15 Cu   -0.00287   -0.00069   -0.00055
 16 Cu   -0.00024   -0.00012    0.04468
 17 Cu    0.00193    0.00233    0.03806
 18 Cu    0.00021    0.00294    0.03963
 19 Cu   -0.00180    0.00266    0.04357
 20 Cu    0.00210   -0.00895    0.00025
 21 Cu    0.00811    0.00226    0.00242
 22 Cu   -0.00297    0.00516   -0.00083
 23 Cu   -0.00074    0.00246   -0.00257
 24 Cu    0.00007    0.00190    0.00144
 25 Cu   -0.00048    0.00021    0.00168
 26 Cu   -0.00037    0.00103    0.00212
 27 Cu   -0.00137    0.00062    0.00207
 28 Cu   -0.00092    0.00151    0.00386
 29 Cu   -0.00161    0.00170    0.00264
 30 Cu   -0.00037    0.00113    0.04552
 31 Cu   -0.00293    0.00092    0.04202
 32 Cu    0.00275   -0.00273    0.00202
 33 Cu   -0.00052   -0.00255   -0.02630
 34 Cu    0.00013   -0.00058    0.00130
 35 Cu   -0.00164   -0.00113   -0.00009
 36 Cu   -0.00338   -0.00088   -0.00134
 37 Cu   -0.00166    0.00024    0.00398
 38 Cu    0.00102    0.00344    0.04287
 39 Cu    0.00079    0.00179    0.04581
 40 Cu   -0.00236    0.00045   -0.00803
 41 Cu    0.01069    0.00167   -0.00967
 42 Cu    0.00484    0.00106   -0.01177
 43 Cu   -0.00112    0.00100    0.00070
 44 Cu   -0.00111    0.00256    0.00131
 45 Cu   -0.00148    0.00079    0.00477
 46 Cu   -0.00205    0.00095    0.00168
 47 Cu   -0.00176    0.00058    0.00419
 48 H    -0.02755    0.00515    0.00208
 49 H    -0.00280    0.01190   -0.01909
 50 H     0.01291   -0.01420   -0.02283
 51 H    -0.01754    0.00067    0.00691
 52 H     0.05353    0.00537    0.07674
 53 H    -0.01386    0.00576   -0.00624
 54 H    -0.00233   -0.00493   -0.01007
 55 H    -0.00512   -0.02237   -0.01140
 56 H     0.03208   -0.05807    0.08465
 57 H     0.00765    0.00345   -0.01525
 58 H     0.00013    0.00690   -0.00364
 59 H    -0.00655    0.03371    0.00182
 60 H    -0.00149    0.01293   -0.00283
 61 H     0.00853    0.02694   -0.00296
 62 H     0.00593    0.03535    0.00437
 63 H     0.00290    0.03305    0.01008
 64 H    -0.01161    0.02656   -0.01007
 65 O    -0.03818    0.00810   -0.00530
 66 O     0.03495    0.00429    0.03549
 67 O    -0.00205    0.02692    0.00643
 68 O     0.01856   -0.03407    0.02946
 69 O     0.01778    0.01272   -0.00154
 70 O     0.00567    0.03019   -0.00095
 71 O    -0.00883    0.00023   -0.01546
 72 O     0.00104   -0.01728   -0.00735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169858    1.480631   14.199431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452353    3.702089   14.194938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739846    1.480910   14.202414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026425    3.702134   14.200255    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313057    4.438334   16.314609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027982    2.219408   16.323435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740927    4.441713   16.290500    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458329    2.219858   16.311738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737703    5.931316   14.199133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025785    8.156170   14.202256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308964    5.928102   14.206998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591698    8.156134   14.201453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600687    6.669350   16.307247    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311917    8.900341   16.314057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024804    6.670660   16.304303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307379    1.478574   14.202147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593007    3.703557   14.198577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171350    4.442413   16.297345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597288    2.217856   16.307167    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169059    5.930633   14.199168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453679    8.155718   14.196865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741012    8.897160   16.298503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454569    6.670717   16.307848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171599    8.897879   16.295599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163386    1.272128   20.070272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117521    2.141680   18.985303    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846759    2.161263   20.658842    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820637    4.273147   19.866909    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926957    4.116407   18.734704    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614610    3.586175   20.053713    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949866    4.652294   18.954208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405723    1.333212   20.602733    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410274    3.031468   20.440125    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478932    5.922204   20.729500    ( 0.0000,  0.0000,  0.0000)
  58 H      6.811473    6.691676   20.957075    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803210    8.860118   20.044889    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998693    8.909280   19.001769    ( 0.0000,  0.0000,  0.0000)
  61 H      0.681324    7.969667   20.414052    ( 0.0000,  0.0000,  0.0000)
  62 H      1.008508    8.642365   18.976003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703952    5.764211   20.378700    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624398    7.333707   20.536904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301201    2.129917   19.969562    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833392    4.210567   19.732081    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109141    8.838134   19.949357    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853893    2.210958   20.978019    ( 0.0000,  0.0000,  0.0000)
  69 O      0.107063    6.786004   21.066344    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827595    8.909773   19.985843    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124341    4.448681   19.916804    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132211    6.530244   20.841477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:09  -4.70   +inf  -266.920483    3             
iter:   2  10:31:12  -6.04  -3.95  -266.920414    3             
iter:   3  10:32:15  -6.08  -4.06  -266.920365    3             
iter:   4  10:33:18  -6.32  -4.13  -266.920215    2             
iter:   5  10:34:21  -7.06  -4.27  -266.920216    2             
iter:   6  10:35:24  -7.04  -4.49  -266.920206    2             
iter:   7  10:36:27  -6.77  -4.60  -266.920254    2             
iter:   8  10:37:30  -7.98  -4.67  -266.920245    2             

Converged after 8 iterations.

Dipole moment: (22.559459, 8.204557, 0.117154) |e|*Ang

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

Kinetic:       -620.442162
Potential:     +464.989646
External:        +0.000000
XC:            -122.129570
Entropy (-ST):   -0.553636
Local:          +10.938659
--------------------------
Free energy:   -267.197063
Extrapolated:  -266.920245

Fermi level: -2.22531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46986    0.23006
  0   295     -2.43668    0.22306
  0   296     -2.41258    0.21669
  0   297     -2.26326    0.14843

  1   294     -2.52443    0.23804
  1   295     -2.51034    0.23633
  1   296     -2.46233    0.22863
  1   297     -2.36276    0.19952


No gap

Forces in eV/Ang:
  0 Cu    0.00019   -0.00227    0.04279
  1 Cu    0.00406    0.00133    0.04385
  2 Cu   -0.00058   -0.00192    0.04433
  3 Cu   -0.00096    0.00257    0.04588
  4 Cu    0.00789   -0.00230   -0.01496
  5 Cu    0.00593    0.00099   -0.00828
  6 Cu    0.00528   -0.00382   -0.01322
  7 Cu    0.00292   -0.00429    0.00251
  8 Cu   -0.00270   -0.00111    0.00100
  9 Cu   -0.00078   -0.00085   -0.00007
 10 Cu   -0.00094    0.00029    0.00316
 11 Cu   -0.00038   -0.00072    0.00055
 12 Cu   -0.00523   -0.00103    0.00550
 13 Cu   -0.00320    0.00164    0.00471
 14 Cu    0.00027    0.00136   -0.00723
 15 Cu   -0.00164   -0.00044    0.00009
 16 Cu    0.00164    0.00032    0.04657
 17 Cu    0.00257    0.00202    0.03992
 18 Cu   -0.00057    0.00408    0.04142
 19 Cu   -0.00141    0.00253    0.04541
 20 Cu    0.00323   -0.00969    0.00070
 21 Cu    0.00918    0.00310    0.00318
 22 Cu   -0.00283    0.00543   -0.00143
 23 Cu    0.00024    0.00192   -0.00112
 24 Cu    0.00032    0.00090    0.00242
 25 Cu   -0.00201    0.00039    0.00149
 26 Cu   -0.00094    0.00080    0.00175
 27 Cu   -0.00291   -0.00060    0.00402
 28 Cu   -0.00243    0.00175    0.00505
 29 Cu   -0.00306   -0.00047    0.00465
 30 Cu    0.00148    0.00072    0.04698
 31 Cu   -0.00192    0.00115    0.04322
 32 Cu    0.00357   -0.00269    0.00207
 33 Cu   -0.00157   -0.00236   -0.02690
 34 Cu    0.00019   -0.00074    0.00210
 35 Cu   -0.00258   -0.00119   -0.00044
 36 Cu   -0.00233   -0.00121    0.00135
 37 Cu   -0.00279    0.00058    0.00642
 38 Cu   -0.00013    0.00357    0.04434
 39 Cu   -0.00025    0.00162    0.04720
 40 Cu   -0.00301    0.00014   -0.00835
 41 Cu    0.01082    0.00068   -0.00926
 42 Cu    0.00427    0.00161   -0.01198
 43 Cu   -0.00122    0.00137    0.00004
 44 Cu   -0.00130    0.00229    0.00221
 45 Cu   -0.00155    0.00189    0.00715
 46 Cu   -0.00020   -0.00051    0.00400
 47 Cu   -0.00116    0.00108    0.00508
 48 H    -0.03095    0.01154    0.00189
 49 H    -0.00289    0.01288   -0.01572
 50 H     0.01441   -0.01525   -0.02433
 51 H     0.02224   -0.00197    0.00204
 52 H     0.05511    0.00438    0.05709
 53 H    -0.01407    0.00578   -0.00642
 54 H    -0.00414   -0.00278   -0.01731
 55 H     0.00009   -0.01387   -0.00989
 56 H     0.03027   -0.05320    0.08283
 57 H     0.00623    0.00331   -0.01479
 58 H     0.01330    0.00533   -0.00245
 59 H    -0.00491    0.03564    0.00222
 60 H     0.00042    0.01375   -0.00649
 61 H     0.00700    0.02257   -0.00105
 62 H     0.00592    0.03501    0.00488
 63 H    -0.03394   -0.03930   -0.03393
 64 H     0.04753   -0.06656    0.02716
 65 O    -0.03008   -0.00218   -0.00820
 66 O    -0.02146    0.00295    0.06132
 67 O    -0.00001    0.03373    0.00446
 68 O     0.01232   -0.05077    0.03021
 69 O    -0.00199    0.01074   -0.00303
 70 O     0.00188    0.01764    0.00636
 71 O    -0.00194   -0.00071   -0.00616
 72 O    -0.02253    0.16824   -0.00001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H   O    H  |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |   OCu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
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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     1.170308    1.480801   14.199549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452748    3.702098   14.194994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740203    1.481121   14.202666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026820    3.702181   14.200306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313633    4.438421   16.314776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028558    2.219792   16.323934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741610    4.441791   16.290611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459104    2.220265   16.312432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738113    5.931408   14.199156    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026180    8.156384   14.202205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309271    5.928183   14.207048    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592087    8.156388   14.201384    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601307    6.669574   16.307261    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312514    8.900691   16.314187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025388    6.670896   16.304390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307733    1.478726   14.202245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593370    3.703584   14.198583    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172053    4.442507   16.297677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597952    2.218122   16.307326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169452    5.930727   14.199197    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454016    8.155975   14.196829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741619    8.897450   16.298606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455243    6.670947   16.308008    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172295    8.898281   16.295810    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163135    1.271405   20.070202    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119272    2.140641   18.984053    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846508    2.160368   20.656979    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820364    4.271041   19.865587    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924625    4.107794   18.732753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614448    3.585668   20.053762    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949162    4.652711   18.954802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405931    1.331491   20.601506    ( 0.0000,  0.0000,  0.0000)
  56 H      4.409257    3.029785   20.437865    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476623    5.921811   20.730344    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808262    6.690399   20.956854    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802985    8.857144   20.044910    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998161    8.903702   19.000890    ( 0.0000,  0.0000,  0.0000)
  61 H      0.679540    7.968950   20.414324    ( 0.0000,  0.0000,  0.0000)
  62 H      1.008060    8.640560   18.976294    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702113    5.758833   20.375802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624307    7.326969   20.537432    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301555    2.129005   19.968704    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831537    4.207184   19.730231    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108926    8.836578   19.949462    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853483    2.208654   20.976135    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103443    6.786061   21.066429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827712    8.907077   19.985630    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124215    4.448462   19.917503    ( 0.0000,  0.0000,  0.0000)
  72 O      5.129259    6.532977   20.841602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:58  -4.37   +inf  -266.919267    3             
iter:   2  10:46:01  -5.65  -3.61  -266.918703    3             
iter:   3  10:47:04  -5.58  -3.79  -266.918438    3             
iter:   4  10:48:07  -5.54  -3.68  -266.918210    3             
iter:   5  10:49:10  -5.70  -3.84  -266.917556    2             
iter:   6  10:50:13  -6.09  -4.19  -266.917547    3             
iter:   7  10:51:15  -6.05  -4.33  -266.917668    3             
iter:   8  10:52:18  -7.33  -4.41  -266.917637    2             
iter:   9  10:53:21  -6.28  -4.49  -266.917556    2             
iter:  10  10:54:24  -7.50  -4.77  -266.917554    2             

Converged after 10 iterations.

Dipole moment: (22.679190, 8.703037, 0.116672) |e|*Ang

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

Kinetic:       -620.222744
Potential:     +464.796077
External:        +0.000000
XC:            -122.159574
Entropy (-ST):   -0.553665
Local:          +10.945520
--------------------------
Free energy:   -267.194386
Extrapolated:  -266.917554

Fermi level: -2.22641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47103    0.23007
  0   295     -2.43788    0.22308
  0   296     -2.41383    0.21673
  0   297     -2.26444    0.14848

  1   294     -2.52558    0.23805
  1   295     -2.51126    0.23631
  1   296     -2.46351    0.22865
  1   297     -2.36370    0.19946


No gap

Forces in eV/Ang:
  0 Cu   -0.00013   -0.00243    0.04102
  1 Cu    0.00456    0.00145    0.04204
  2 Cu   -0.00107   -0.00199    0.04241
  3 Cu   -0.00184    0.00265    0.04397
  4 Cu    0.00807   -0.00216   -0.01520
  5 Cu    0.00569    0.00110   -0.00873
  6 Cu    0.00615   -0.00362   -0.01401
  7 Cu    0.00347   -0.00418    0.00237
  8 Cu   -0.00287   -0.00120   -0.00063
  9 Cu   -0.00126    0.00014   -0.00193
 10 Cu   -0.00076   -0.00041    0.00116
 11 Cu   -0.00014   -0.00003   -0.00182
 12 Cu   -0.00523    0.00015    0.00197
 13 Cu   -0.00354    0.00028    0.00327
 14 Cu   -0.00025    0.00177   -0.00912
 15 Cu   -0.00167   -0.00120   -0.00260
 16 Cu    0.00239    0.00040    0.04475
 17 Cu    0.00285    0.00188    0.03817
 18 Cu   -0.00084    0.00432    0.03962
 19 Cu   -0.00102    0.00239    0.04370
 20 Cu    0.00394   -0.00980    0.00017
 21 Cu    0.00984    0.00333    0.00264
 22 Cu   -0.00252    0.00560   -0.00222
 23 Cu   -0.00014    0.00251   -0.00244
 24 Cu    0.00007    0.00021    0.00191
 25 Cu   -0.00166    0.00082   -0.00022
 26 Cu   -0.00107   -0.00016    0.00100
 27 Cu   -0.00301    0.00110    0.00119
 28 Cu   -0.00264    0.00043    0.00304
 29 Cu   -0.00317    0.00158    0.00116
 30 Cu    0.00228    0.00063    0.04527
 31 Cu   -0.00164    0.00115    0.04129
 32 Cu    0.00410   -0.00247    0.00134
 33 Cu   -0.00176   -0.00225   -0.02788
 34 Cu    0.00004   -0.00087    0.00040
 35 Cu   -0.00243   -0.00017   -0.00245
 36 Cu   -0.00196   -0.00020   -0.00256
 37 Cu   -0.00291   -0.00115    0.00362
 38 Cu   -0.00056    0.00360    0.04241
 39 Cu   -0.00091    0.00148    0.04532
 40 Cu   -0.00303    0.00016   -0.00921
 41 Cu    0.01094    0.00054   -0.00962
 42 Cu    0.00411    0.00182   -0.01268
 43 Cu   -0.00127    0.00160   -0.00144
 44 Cu   -0.00103    0.00117    0.00146
 45 Cu   -0.00100    0.00029    0.00554
 46 Cu   -0.00020    0.00086    0.00076
 47 Cu   -0.00180   -0.00051    0.00268
 48 H    -0.02408    0.00321    0.00311
 49 H    -0.00389    0.01364   -0.01068
 50 H     0.00991   -0.02129   -0.02235
 51 H    -0.02649    0.00073    0.01086
 52 H     0.05378    0.01405    0.07082
 53 H    -0.01161    0.01048   -0.00643
 54 H    -0.00201   -0.00477   -0.00496
 55 H    -0.00862   -0.03580   -0.02147
 56 H     0.03257   -0.06781    0.09544
 57 H    -0.00127    0.02561   -0.00606
 58 H     0.00281    0.01239   -0.00296
 59 H     0.01267    0.04047    0.00099
 60 H    -0.00307    0.01912    0.01921
 61 H     0.00846    0.02524   -0.00297
 62 H     0.00628    0.03517    0.00171
 63 H     0.08899    0.19250    0.10398
 64 H    -0.14208    0.23755   -0.08707
 65 O    -0.03687    0.01057   -0.00961
 66 O     0.05138   -0.00515    0.04468
 67 O    -0.00391    0.02991    0.01067
 68 O     0.02310   -0.01075    0.02412
 69 O     0.01715   -0.02100   -0.01074
 70 O    -0.02418    0.02419   -0.02548
 71 O    -0.01394   -0.00189   -0.01634
 72 O     0.05164   -0.41648   -0.02201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO    H  |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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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     1.170786    1.481000   14.199644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453211    3.702183   14.194985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740596    1.481390   14.202975    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027250    3.702318   14.200299    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314133    4.438638   16.314884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029134    2.220295   16.324537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742392    4.441940   16.290778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460043    2.220810   16.313211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738616    5.931560   14.199130    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026667    8.156623   14.202157    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309572    5.928347   14.207010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592532    8.156677   14.201260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601941    6.669973   16.307194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313145    8.901127   16.314257    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025968    6.671279   16.304403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308168    1.478908   14.202317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593739    3.703671   14.198438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172876    4.442702   16.297945    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598661    2.218413   16.307496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169890    5.930917   14.199121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454408    8.156288   14.196786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742341    8.897828   16.298783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456083    6.671309   16.308120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173097    8.898774   16.295954    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163095    1.270322   20.070226    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121391    2.139795   18.982996    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846120    2.158807   20.654963    ( 0.0000,  0.0000,  0.0000)
  51 H      2.818509    4.268568   19.864284    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922131    4.098038   18.730869    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614186    3.585407   20.053799    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948328    4.653324   18.956040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405921    1.328328   20.599554    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408296    3.026864   20.436112    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473611    5.922491   20.731758    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804211    6.689136   20.956621    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803525    8.854240   20.044916    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997472    8.897422   19.001203    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677493    7.968272   20.414553    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007589    8.638646   18.976499    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705408    5.762823   20.378097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616011    7.332009   20.533179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301764    2.128371   19.967717    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831970    4.202276   19.727633    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108485    8.834768   19.949866    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853497    2.207046   20.973814    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099746    6.784631   21.066179    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826516    8.903616   19.984069    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123628    4.448135   19.918026    ( 0.0000,  0.0000,  0.0000)
  72 O      5.128770    6.510829   20.840620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:20  -3.77   +inf  -266.913492    3             
iter:   2  11:01:23  -4.74  -3.24  -266.910422    3             
iter:   3  11:02:26  -5.25  -3.32  -266.908372    3             
iter:   4  11:03:29  -4.47  -3.46  -266.904444    3             
iter:   5  11:04:33  -5.33  -3.60  -266.902790    3             
iter:   6  11:05:36  -5.68  -3.90  -266.902722    3             
iter:   7  11:06:39  -5.76  -4.13  -266.902958    2             
iter:   8  11:07:42  -6.51  -4.14  -266.902907    2             
iter:   9  11:08:45  -5.95  -4.19  -266.902753    2             
iter:  10  11:09:48  -7.12  -4.44  -266.902764    2             
iter:  11  11:10:51  -7.03  -4.55  -266.902708    2             
iter:  12  11:11:54  -7.01  -4.57  -266.902734    2             
iter:  13  11:12:57  -7.71  -4.88  -266.902720    2             

Converged after 13 iterations.

Dipole moment: (22.797561, 9.302972, 0.118380) |e|*Ang

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

Kinetic:       -620.297805
Potential:     +464.876328
External:        +0.000000
XC:            -122.156880
Entropy (-ST):   -0.553672
Local:          +10.952472
--------------------------
Free energy:   -267.179556
Extrapolated:  -266.902720

Fermi level: -2.22529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46989    0.23007
  0   295     -2.43690    0.22312
  0   296     -2.41280    0.21676
  0   297     -2.26343    0.14855

  1   294     -2.52453    0.23806
  1   295     -2.50997    0.23629
  1   296     -2.46252    0.22867
  1   297     -2.36256    0.19945


No gap

Forces in eV/Ang:
  0 Cu    0.00107   -0.00150    0.04075
  1 Cu    0.00264    0.00112    0.04135
  2 Cu    0.00014   -0.00187    0.04169
  3 Cu    0.00139    0.00259    0.04356
  4 Cu    0.00890   -0.00305   -0.01622
  5 Cu    0.00828    0.00208   -0.00895
  6 Cu    0.00424   -0.00401   -0.01430
  7 Cu    0.00211   -0.00296    0.00148
  8 Cu   -0.00278   -0.00075    0.00186
  9 Cu   -0.00292    0.00089   -0.00058
 10 Cu   -0.00045   -0.00142    0.00017
 11 Cu    0.00030   -0.00064   -0.00146
 12 Cu    0.00003    0.00226    0.00068
 13 Cu   -0.00089   -0.00213    0.00074
 14 Cu   -0.00165    0.00397   -0.01308
 15 Cu   -0.00486   -0.00359   -0.00584
 16 Cu    0.00014    0.00028    0.04357
 17 Cu    0.00200    0.00198    0.03678
 18 Cu    0.00007    0.00332    0.03873
 19 Cu   -0.00167    0.00240    0.04231
 20 Cu    0.00316   -0.00928   -0.00042
 21 Cu    0.00907    0.00256    0.00154
 22 Cu   -0.00219    0.00570   -0.00138
 23 Cu   -0.00199    0.00304   -0.00082
 24 Cu   -0.00029    0.00100    0.00345
 25 Cu    0.00075    0.00127    0.00269
 26 Cu   -0.00060   -0.00078    0.00531
 27 Cu   -0.00161    0.00087    0.00042
 28 Cu   -0.00069   -0.00065    0.00066
 29 Cu   -0.00080    0.00286   -0.00017
 30 Cu   -0.00014    0.00089    0.04425
 31 Cu   -0.00284    0.00106    0.04068
 32 Cu    0.00376   -0.00209    0.00156
 33 Cu    0.00030   -0.00207   -0.02700
 34 Cu   -0.00010   -0.00098    0.00239
 35 Cu   -0.00087    0.00082    0.00129
 36 Cu   -0.00560    0.00217   -0.00636
 37 Cu   -0.00217   -0.00081    0.00158
 38 Cu    0.00078    0.00375    0.04175
 39 Cu    0.00054    0.00151    0.04460
 40 Cu   -0.00172    0.00021   -0.00890
 41 Cu    0.01135    0.00130   -0.01020
 42 Cu    0.00543    0.00135   -0.01238
 43 Cu   -0.00152    0.00135    0.00254
 44 Cu   -0.00098    0.00048    0.00345
 45 Cu   -0.00167   -0.00118    0.00380
 46 Cu   -0.00351    0.00238   -0.00145
 47 Cu   -0.00284   -0.00231    0.00143
 48 H    -0.03018    0.01690    0.00072
 49 H    -0.00978    0.01603   -0.02144
 50 H     0.02102   -0.01600   -0.02657
 51 H     0.06265   -0.00852    0.00139
 52 H     0.05861    0.02143    0.06206
 53 H    -0.01551    0.00448   -0.00548
 54 H    -0.00449   -0.00254   -0.02009
 55 H     0.01652    0.01549   -0.00047
 56 H     0.01722   -0.02794    0.07208
 57 H     0.02238   -0.04608   -0.03378
 58 H     0.02017   -0.01681   -0.00627
 59 H    -0.05227    0.03484    0.00152
 60 H     0.00806    0.02486   -0.05961
 61 H     0.01041    0.01894   -0.00081
 62 H     0.00657    0.03821    0.00745
 63 H    -0.32780   -0.58961   -0.37067
 64 H     0.38221   -0.59522    0.23358
 65 O    -0.02628   -0.00376    0.00523
 66 O    -0.06590   -0.02245    0.05852
 67 O     0.00214    0.03362   -0.00011
 68 O     0.00276   -0.08356    0.02839
 69 O    -0.02627    0.07463    0.01842
 70 O     0.05104   -0.00864    0.06947
 71 O    -0.00257    0.00484   -0.00020
 72 O    -0.07089    1.32894    0.13846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170787    1.481010   14.199667    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453201    3.702206   14.194988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740603    1.481390   14.202975    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027259    3.702328   14.200292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314166    4.438685   16.314863    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029154    2.220294   16.324533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742391    4.441977   16.290740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460033    2.220812   16.313193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738610    5.931579   14.199137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026677    8.156638   14.202176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309593    5.928369   14.207025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592544    8.156678   14.201298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601950    6.670004   16.307174    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313166    8.901134   16.314227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025986    6.671323   16.304377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308178    1.478913   14.202335    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593751    3.703692   14.198447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172850    4.442747   16.297887    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598671    2.218423   16.307482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169891    5.930934   14.199142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454415    8.156294   14.196807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742349    8.897831   16.298785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456072    6.671351   16.308087    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173099    8.898773   16.295933    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163033    1.270412   20.070220    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121387    2.139872   18.982898    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846224    2.158727   20.654873    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819134    4.268406   19.864188    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922252    4.097907   18.730878    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614114    3.585399   20.053799    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948276    4.653371   18.955981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406133    1.328575   20.599636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408189    3.026980   20.436094    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473745    5.921965   20.731560    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804265    6.688855   20.956580    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803003    8.854251   20.044922    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997557    8.897392   19.000615    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677487    7.968251   20.414563    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007597    8.638713   18.976545    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702093    5.756591   20.374216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619868    7.325700   20.535578    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301800    2.128286   19.967835    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831209    4.201832   19.727707    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108506    8.834811   19.949817    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853391    2.206397   20.973838    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099320    6.785341   21.066408    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827042    8.903188   19.984792    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123657    4.448182   19.918137    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127980    6.524118   20.842051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:15  -4.20   +inf  -266.921605    3             
iter:   2  11:17:18  -5.68  -3.66  -266.920823    3             
iter:   3  11:18:21  -4.76  -3.78  -266.919046    3             
iter:   4  11:19:25  -5.46  -3.70  -266.918286    3             
iter:   5  11:20:28  -5.98  -3.84  -266.918005    3             
iter:   6  11:21:31  -6.30  -4.20  -266.917982    2             
iter:   7  11:22:34  -6.33  -4.43  -266.917901    2             
iter:   8  11:23:37  -7.27  -4.38  -266.917893    2             
iter:   9  11:24:40  -6.44  -4.45  -266.917948    2             
iter:  10  11:25:43  -7.61  -4.83  -266.917946    2             

Converged after 10 iterations.

Dipole moment: (22.818083, 9.327824, 0.114780) |e|*Ang

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

Kinetic:       -620.584375
Potential:     +465.100607
External:        +0.000000
XC:            -122.108022
Entropy (-ST):   -0.553631
Local:          +10.950659
--------------------------
Free energy:   -267.194761
Extrapolated:  -266.917946

Fermi level: -2.22739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47189    0.23005
  0   295     -2.43895    0.22310
  0   296     -2.41490    0.21676
  0   297     -2.26549    0.14853

  1   294     -2.52663    0.23806
  1   295     -2.51209    0.23629
  1   296     -2.46461    0.22867
  1   297     -2.36475    0.19949


No gap

Forces in eV/Ang:
  0 Cu    0.00127   -0.00138    0.04345
  1 Cu    0.00231    0.00072    0.04380
  2 Cu    0.00018   -0.00200    0.04453
  3 Cu    0.00194    0.00229    0.04614
  4 Cu    0.00906   -0.00352   -0.01561
  5 Cu    0.00870    0.00191   -0.00840
  6 Cu    0.00380   -0.00432   -0.01334
  7 Cu    0.00187   -0.00301    0.00182
  8 Cu   -0.00268    0.00016    0.00276
  9 Cu   -0.00277    0.00121    0.00147
 10 Cu   -0.00034   -0.00048    0.00127
 11 Cu    0.00038   -0.00036    0.00068
 12 Cu    0.00068    0.00090   -0.00298
 13 Cu   -0.00074   -0.00146    0.00170
 14 Cu   -0.00352    0.00243   -0.01230
 15 Cu   -0.00540   -0.00091   -0.00338
 16 Cu   -0.00023    0.00034    0.04604
 17 Cu    0.00190    0.00242    0.03930
 18 Cu    0.00019    0.00320    0.04106
 19 Cu   -0.00159    0.00277    0.04487
 20 Cu    0.00316   -0.00898   -0.00007
 21 Cu    0.00899    0.00262    0.00222
 22 Cu   -0.00218    0.00600   -0.00049
 23 Cu   -0.00191    0.00204    0.00069
 24 Cu   -0.00055    0.00064    0.00415
 25 Cu    0.00074    0.00003    0.00429
 26 Cu   -0.00056   -0.00134    0.00559
 27 Cu   -0.00153    0.00086    0.00206
 28 Cu   -0.00063   -0.00041    0.00714
 29 Cu   -0.00069    0.00353    0.00110
 30 Cu   -0.00038    0.00085    0.04680
 31 Cu   -0.00306    0.00068    0.04321
 32 Cu    0.00365   -0.00242    0.00219
 33 Cu    0.00056   -0.00232   -0.02607
 34 Cu   -0.00041    0.00025    0.00356
 35 Cu   -0.00121    0.00125    0.00392
 36 Cu   -0.00449    0.00108   -0.00502
 37 Cu   -0.00200   -0.00012    0.00457
 38 Cu    0.00097    0.00399    0.04419
 39 Cu    0.00056    0.00183    0.04716
 40 Cu   -0.00161    0.00041   -0.00830
 41 Cu    0.01132    0.00172   -0.00980
 42 Cu    0.00554    0.00155   -0.01168
 43 Cu   -0.00169    0.00036    0.00424
 44 Cu   -0.00090    0.00013    0.00398
 45 Cu   -0.00048   -0.00114    0.00666
 46 Cu   -0.00384    0.00030   -0.00001
 47 Cu   -0.00427   -0.00173    0.00527
 48 H    -0.02646    0.00862    0.00203
 49 H    -0.00804    0.01380   -0.01230
 50 H     0.01571   -0.02184   -0.02384
 51 H     0.01181   -0.00428    0.00800
 52 H     0.05740    0.02269    0.05854
 53 H    -0.01405    0.00445   -0.00521
 54 H    -0.00266   -0.00346   -0.01501
 55 H     0.00157   -0.01864   -0.01325
 56 H     0.02539   -0.05313    0.08580
 57 H     0.00687    0.00445   -0.01435
 58 H     0.00258    0.00573   -0.00496
 59 H    -0.01192    0.03824    0.00137
 60 H     0.00101    0.02511   -0.00442
 61 H     0.00881    0.02327   -0.00190
 62 H     0.00606    0.03768    0.00643
 63 H     0.01584    0.04102    0.01811
 64 H     0.03508   -0.02633    0.02236
 65 O    -0.03045   -0.00033   -0.00662
 66 O    -0.00837   -0.01822    0.05460
 67 O    -0.00797    0.03124    0.00409
 68 O     0.01516   -0.05075    0.02581
 69 O     0.01014    0.01472   -0.00122
 70 O     0.01139    0.00461    0.00577
 71 O    -0.00027    0.00304   -0.01159
 72 O    -0.06227    0.04735   -0.04908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170799    1.481051   14.199732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453187    3.702265   14.195026    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740622    1.481407   14.202993    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027281    3.702359   14.200308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314256    4.438781   16.314755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029210    2.220306   16.324537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742366    4.442042   16.290684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460011    2.220862   16.313198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738603    5.931606   14.199179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026701    8.156667   14.202225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309644    5.928402   14.207080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592576    8.156676   14.201385    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601980    6.670081   16.307148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313220    8.901157   16.314240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026033    6.671435   16.304330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308200    1.478945   14.202390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593777    3.703749   14.198506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172812    4.442841   16.297775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598702    2.218460   16.307485    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169896    5.930961   14.199212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454438    8.156302   14.196859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742392    8.897844   16.298820    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456048    6.671422   16.308027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173092    8.898787   16.295934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163002    1.270484   20.070225    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121427    2.139998   18.982832    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846363    2.158478   20.654748    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819844    4.268075   19.864034    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922407    4.097541   18.730705    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613991    3.585366   20.053813    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948181    4.653483   18.955951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406417    1.328675   20.599663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407996    3.026977   20.436078    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473812    5.921463   20.731415    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804104    6.688506   20.956511    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802379    8.854246   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997655    8.897261   19.000056    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677424    7.968217   20.414574    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007595    8.638786   18.976631    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699383    5.751212   20.370815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623770    7.319261   20.538083    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301891    2.128129   19.967951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830262    4.200821   19.727700    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108410    8.834809   19.949754    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853293    2.205419   20.973800    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098825    6.786108   21.066665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827690    8.902315   19.985548    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123768    4.448263   19.918257    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126271    6.536319   20.842668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:49  -4.26   +inf  -266.910264    3             
iter:   2  11:28:52  -5.18  -3.45  -266.909580    2             
iter:   3  11:29:55  -5.56  -3.53  -266.908292    2             
iter:   4  11:30:58  -4.65  -3.62  -266.907012    2             
iter:   5  11:32:01  -5.78  -3.89  -266.906030    2             
iter:   6  11:33:04  -5.69  -4.12  -266.905851    2             
iter:   7  11:34:07  -6.73  -4.45  -266.905835    2             
iter:   8  11:35:10  -6.88  -4.52  -266.905820    2             
iter:   9  11:36:13  -7.10  -4.67  -266.905842    2             
iter:  10  11:37:16  -7.29  -4.76  -266.905831    2             
iter:  11  11:38:19  -7.31  -4.79  -266.905865    2             
iter:  12  11:39:22  -7.39  -4.86  -266.905846    2             
iter:  13  11:40:25  -8.05  -5.16  -266.905843    2             

Converged after 13 iterations.

Dipole moment: (22.841208, 9.396116, 0.113670) |e|*Ang

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

Kinetic:       -620.436254
Potential:     +464.983733
External:        +0.000000
XC:            -122.128119
Entropy (-ST):   -0.553645
Local:          +10.951618
--------------------------
Free energy:   -267.182666
Extrapolated:  -266.905843

Fermi level: -2.22873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47325    0.23005
  0   295     -2.44026    0.22309
  0   296     -2.41626    0.21677
  0   297     -2.26682    0.14852

  1   294     -2.52796    0.23806
  1   295     -2.51339    0.23628
  1   296     -2.46593    0.22867
  1   297     -2.36599    0.19945


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00156    0.04093
  1 Cu    0.00318    0.00145    0.04183
  2 Cu   -0.00013   -0.00153    0.04207
  3 Cu    0.00035    0.00277    0.04393
  4 Cu    0.00870   -0.00278   -0.01490
  5 Cu    0.00784    0.00231   -0.00770
  6 Cu    0.00482   -0.00384   -0.01341
  7 Cu    0.00247   -0.00287    0.00295
  8 Cu   -0.00240   -0.00048    0.00160
  9 Cu   -0.00209    0.00035   -0.00072
 10 Cu   -0.00054   -0.00074    0.00142
 11 Cu   -0.00010   -0.00061   -0.00102
 12 Cu   -0.00203    0.00117    0.00054
 13 Cu   -0.00180    0.00021    0.00065
 14 Cu   -0.00111    0.00294   -0.00971
 15 Cu   -0.00394   -0.00188   -0.00559
 16 Cu    0.00070    0.00001    0.04431
 17 Cu    0.00229    0.00175    0.03739
 18 Cu   -0.00023    0.00339    0.03937
 19 Cu   -0.00164    0.00219    0.04314
 20 Cu    0.00328   -0.00942    0.00083
 21 Cu    0.00926    0.00256    0.00261
 22 Cu   -0.00221    0.00529   -0.00092
 23 Cu   -0.00129    0.00246   -0.00087
 24 Cu   -0.00062    0.00093    0.00350
 25 Cu   -0.00034    0.00065    0.00210
 26 Cu   -0.00082   -0.00036    0.00403
 27 Cu   -0.00204   -0.00007    0.00110
 28 Cu   -0.00130   -0.00012    0.00195
 29 Cu   -0.00177    0.00107    0.00098
 30 Cu    0.00060    0.00116    0.04474
 31 Cu   -0.00234    0.00127    0.04114
 32 Cu    0.00395   -0.00168    0.00269
 33 Cu   -0.00008   -0.00206   -0.02650
 34 Cu   -0.00050   -0.00040    0.00235
 35 Cu   -0.00141    0.00027    0.00082
 36 Cu   -0.00405    0.00124   -0.00385
 37 Cu   -0.00243    0.00005    0.00231
 38 Cu    0.00045    0.00337    0.04229
 39 Cu    0.00021    0.00135    0.04499
 40 Cu   -0.00178    0.00021   -0.00796
 41 Cu    0.01142    0.00111   -0.00902
 42 Cu    0.00533    0.00119   -0.01172
 43 Cu   -0.00123    0.00099    0.00168
 44 Cu   -0.00065    0.00092    0.00370
 45 Cu   -0.00170   -0.00062    0.00260
 46 Cu   -0.00224    0.00054   -0.00047
 47 Cu   -0.00244   -0.00131    0.00074
 48 H    -0.02146    0.00036    0.00328
 49 H    -0.00659    0.01328   -0.00473
 50 H     0.00975   -0.02521   -0.02121
 51 H    -0.04639    0.00071    0.01581
 52 H     0.05627    0.02411    0.05752
 53 H    -0.01083    0.00947   -0.00510
 54 H    -0.00127   -0.00422   -0.00837
 55 H    -0.01556   -0.05539   -0.02776
 56 H     0.03432   -0.07858    0.10012
 57 H    -0.00890    0.05370    0.00517
 58 H    -0.00733    0.02691   -0.00277
 59 H     0.03646    0.04153    0.00058
 60 H    -0.00685    0.02512    0.05075
 61 H     0.00710    0.02521   -0.00262
 62 H     0.00591    0.03599    0.00104
 63 H     0.26684    0.53309    0.31025
 64 H    -0.36400    0.59894   -0.22296
 65 O    -0.03794    0.01527   -0.01454
 66 O     0.07253    0.00269    0.05696
 67 O    -0.00672    0.03232    0.00916
 68 O     0.02961    0.00558    0.02503
 69 O     0.03901   -0.05687   -0.02301
 70 O    -0.04681    0.03627   -0.05807
 71 O    -0.00915    0.00076   -0.01427
 72 O     0.09277   -1.14881   -0.10044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170800    1.481054   14.199737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453186    3.702269   14.195027    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740624    1.481409   14.202996    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027282    3.702361   14.200307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314259    4.438790   16.314749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029212    2.220311   16.324537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742367    4.442049   16.290683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460011    2.220867   16.313194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738603    5.931609   14.199180    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026702    8.156671   14.202230    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309646    5.928406   14.207082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592579    8.156677   14.201391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601981    6.670086   16.307145    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313224    8.901160   16.314236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026034    6.671441   16.304326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308201    1.478947   14.202395    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593778    3.703752   14.198507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172809    4.442850   16.297767    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598703    2.218464   16.307484    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169897    5.930965   14.199215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454440    8.156304   14.196864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742394    8.897847   16.298817    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456048    6.671428   16.308021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173094    8.898789   16.295927    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163008    1.270465   20.070230    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121434    2.140010   18.982850    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846361    2.158434   20.654739    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819722    4.268058   19.864046    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922434    4.097515   18.730698    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613985    3.585377   20.053814    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948176    4.653490   18.955965    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406388    1.328555   20.599614    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408015    3.026875   20.436148    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473766    5.921586   20.731465    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804048    6.688547   20.956510    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802475    8.854267   20.044929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997638    8.897256   19.000191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677414    7.968228   20.414572    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007595    8.638798   18.976626    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700071    5.752518   20.371581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622832    7.320730   20.537518    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301868    2.128157   19.967929    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830425    4.200774   19.727716    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108393    8.834818   19.949765    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853335    2.205483   20.973799    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098886    6.785950   21.066616    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827572    8.902324   19.985404    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123758    4.448264   19.918248    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126491    6.533323   20.842416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:06  -5.54   +inf  -266.911301    3             
iter:   2  11:43:09  -6.98  -4.27  -266.911274    2             
iter:   3  11:44:12  -6.24  -4.36  -266.911255    2             
iter:   4  11:45:15  -6.00  -4.05  -266.911231    2             
iter:   5  11:46:18  -6.56  -4.46  -266.911133    2             
iter:   6  11:47:22  -7.01  -4.88  -266.911120    2             
iter:   7  11:48:25  -7.66  -5.05  -266.911105    2             

Converged after 7 iterations.

Dipole moment: (22.837197, 9.396047, 0.114132) |e|*Ang

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

Kinetic:       -620.341846
Potential:     +464.894641
External:        +0.000000
XC:            -122.137802
Entropy (-ST):   -0.553673
Local:          +10.950739
--------------------------
Free energy:   -267.187941
Extrapolated:  -266.911105

Fermi level: -2.22836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47288    0.23005
  0   295     -2.43989    0.22310
  0   296     -2.41589    0.21677
  0   297     -2.26647    0.14853

  1   294     -2.52760    0.23806
  1   295     -2.51304    0.23629
  1   296     -2.46556    0.22867
  1   297     -2.36563    0.19945


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00146    0.04167
  1 Cu    0.00271    0.00135    0.04215
  2 Cu    0.00012   -0.00176    0.04290
  3 Cu    0.00125    0.00276    0.04441
  4 Cu    0.00885   -0.00321   -0.01614
  5 Cu    0.00825    0.00209   -0.00852
  6 Cu    0.00431   -0.00418   -0.01430
  7 Cu    0.00217   -0.00293    0.00179
  8 Cu   -0.00248   -0.00049    0.00108
  9 Cu   -0.00228    0.00038   -0.00052
 10 Cu   -0.00058   -0.00064    0.00045
 11 Cu    0.00012   -0.00067   -0.00075
 12 Cu   -0.00144    0.00122    0.00140
 13 Cu   -0.00131    0.00063    0.00121
 14 Cu   -0.00097    0.00300   -0.00929
 15 Cu   -0.00432   -0.00144   -0.00500
 16 Cu    0.00015    0.00012    0.04427
 17 Cu    0.00208    0.00184    0.03782
 18 Cu    0.00002    0.00324    0.03939
 19 Cu   -0.00173    0.00220    0.04334
 20 Cu    0.00326   -0.00908   -0.00017
 21 Cu    0.00911    0.00264    0.00146
 22 Cu   -0.00216    0.00573   -0.00165
 23 Cu   -0.00145    0.00241   -0.00095
 24 Cu   -0.00051    0.00093    0.00256
 25 Cu    0.00005    0.00052    0.00232
 26 Cu   -0.00063   -0.00053    0.00344
 27 Cu   -0.00206   -0.00091    0.00188
 28 Cu   -0.00106   -0.00010    0.00268
 29 Cu   -0.00125    0.00051    0.00176
 30 Cu   -0.00001    0.00102    0.04536
 31 Cu   -0.00278    0.00127    0.04156
 32 Cu    0.00383   -0.00207    0.00204
 33 Cu    0.00028   -0.00228   -0.02715
 34 Cu   -0.00040   -0.00026    0.00189
 35 Cu   -0.00146    0.00043    0.00140
 36 Cu   -0.00480    0.00131   -0.00327
 37 Cu   -0.00254    0.00097    0.00293
 38 Cu    0.00076    0.00365    0.04243
 39 Cu    0.00051    0.00132    0.04546
 40 Cu   -0.00170    0.00044   -0.00865
 41 Cu    0.01136    0.00155   -0.01008
 42 Cu    0.00543    0.00141   -0.01266
 43 Cu   -0.00147    0.00102    0.00180
 44 Cu   -0.00098    0.00082    0.00261
 45 Cu   -0.00174   -0.00058    0.00313
 46 Cu   -0.00276   -0.00002    0.00023
 47 Cu   -0.00266   -0.00139    0.00150
 48 H    -0.02252    0.00213    0.00294
 49 H    -0.00692    0.01351   -0.00655
 50 H     0.01073   -0.02446   -0.02163
 51 H    -0.03561   -0.00067    0.01402
 52 H     0.05585    0.02366    0.05985
 53 H    -0.01077    0.00948   -0.00521
 54 H    -0.00127   -0.00420   -0.00910
 55 H    -0.01191   -0.04817   -0.02448
 56 H     0.03218   -0.07343    0.09674
 57 H    -0.00521    0.04283    0.00092
 58 H    -0.00382    0.02371   -0.00288
 59 H     0.02766    0.04026    0.00115
 60 H    -0.00465    0.02457    0.03875
 61 H     0.00719    0.02474   -0.00248
 62 H     0.00569    0.03609    0.00121
 63 H     0.20575    0.41572    0.24024
 64 H    -0.26674    0.44759   -0.16309
 65 O    -0.03629    0.01345   -0.01237
 66 O     0.05718   -0.00243    0.05434
 67 O    -0.00518    0.03253    0.00891
 68 O     0.02691   -0.00571    0.02543
 69 O     0.03103   -0.04248   -0.01836
 70 O    -0.03604    0.02990   -0.04317
 71 O    -0.00972    0.00083   -0.01366
 72 O     0.05499   -0.84748   -0.08729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170803    1.481061   14.199746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453186    3.702278   14.195028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740627    1.481413   14.203001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027285    3.702367   14.200307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314267    4.438809   16.314740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029220    2.220325   16.324537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742370    4.442063   16.290683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460010    2.220878   16.313190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738604    5.931615   14.199184    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026706    8.156678   14.202237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309652    5.928413   14.207087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592584    8.156680   14.201402    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601984    6.670095   16.307140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313232    8.901166   16.314229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026040    6.671452   16.304321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308205    1.478953   14.202402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593781    3.703761   14.198511    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172802    4.442869   16.297752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598707    2.218477   16.307482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169898    5.930972   14.199221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454445    8.156309   14.196873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742398    8.897852   16.298813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456048    6.671439   16.308011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173097    8.898795   16.295915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163023    1.270429   20.070240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121449    2.140034   18.982884    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846357    2.158349   20.654724    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819506    4.268017   19.864062    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922476    4.097451   18.730674    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613975    3.585397   20.053816    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948166    4.653507   18.955996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406341    1.328337   20.599526    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408038    3.026694   20.436261    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473682    5.921802   20.731556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803941    6.688619   20.956508    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802644    8.854298   20.044929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997612    8.897236   19.000430    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677393    7.968246   20.414568    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007594    8.638816   18.976617    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701290    5.754823   20.372930    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621207    7.323267   20.536547    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301835    2.128207   19.967893    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830710    4.200659   19.727727    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108362    8.834828   19.949787    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853409    2.205586   20.973792    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098982    6.785671   21.066533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827365    8.902315   19.985153    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123739    4.448267   19.918235    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126826    6.528110   20.841944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:23  -5.03   +inf  -266.917570    3             
iter:   2  11:51:26  -6.44  -3.99  -266.917294    2             
iter:   3  11:52:29  -5.93  -4.10  -266.917447    2             
iter:   4  11:53:32  -5.53  -3.84  -266.916897    3             
iter:   5  11:54:35  -6.32  -4.23  -266.916771    3             
iter:   6  11:55:38  -6.44  -4.61  -266.916764    2             
iter:   7  11:56:41  -6.74  -4.81  -266.916790    2             
iter:   8  11:57:44  -7.73  -4.83  -266.916805    2             

Converged after 8 iterations.

Dipole moment: (22.831162, 9.398229, 0.114692) |e|*Ang

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

Kinetic:       -620.530837
Potential:     +465.059910
External:        +0.000000
XC:            -122.120712
Entropy (-ST):   -0.553611
Local:          +10.951640
--------------------------
Free energy:   -267.193610
Extrapolated:  -266.916805

Fermi level: -2.22799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47248    0.23005
  0   295     -2.43950    0.22309
  0   296     -2.41548    0.21676
  0   297     -2.26604    0.14850

  1   294     -2.52717    0.23805
  1   295     -2.51266    0.23629
  1   296     -2.46518    0.22866
  1   297     -2.36526    0.19945


No gap

Forces in eV/Ang:
  0 Cu    0.00025   -0.00170    0.03921
  1 Cu    0.00373    0.00066    0.04068
  2 Cu   -0.00047   -0.00135    0.04013
  3 Cu   -0.00061    0.00179    0.04260
  4 Cu    0.00860   -0.00243   -0.01294
  5 Cu    0.00730    0.00234   -0.00702
  6 Cu    0.00546   -0.00368   -0.01180
  7 Cu    0.00295   -0.00308    0.00401
  8 Cu   -0.00259   -0.00023    0.00229
  9 Cu   -0.00167    0.00074    0.00037
 10 Cu   -0.00036   -0.00051    0.00250
 11 Cu   -0.00043   -0.00001    0.00003
 12 Cu   -0.00251    0.00149    0.00034
 13 Cu   -0.00207   -0.00014    0.00029
 14 Cu   -0.00094    0.00355   -0.01038
 15 Cu   -0.00361   -0.00221   -0.00583
 16 Cu    0.00121    0.00001    0.04379
 17 Cu    0.00237    0.00264    0.03609
 18 Cu   -0.00037    0.00363    0.03873
 19 Cu   -0.00149    0.00307    0.04209
 20 Cu    0.00319   -0.00957    0.00188
 21 Cu    0.00947    0.00280    0.00478
 22 Cu   -0.00244    0.00503    0.00070
 23 Cu   -0.00082    0.00212    0.00024
 24 Cu   -0.00058    0.00044    0.00441
 25 Cu   -0.00109    0.00057    0.00272
 26 Cu   -0.00134   -0.00042    0.00490
 27 Cu   -0.00231   -0.00013    0.00107
 28 Cu   -0.00179   -0.00037    0.00166
 29 Cu   -0.00216    0.00102    0.00046
 30 Cu    0.00126    0.00122    0.04303
 31 Cu   -0.00196    0.00033    0.03993
 32 Cu    0.00401   -0.00148    0.00316
 33 Cu   -0.00063   -0.00210   -0.02516
 34 Cu   -0.00051   -0.00041    0.00307
 35 Cu   -0.00151    0.00031    0.00105
 36 Cu   -0.00375    0.00142   -0.00402
 37 Cu   -0.00250    0.00005    0.00220
 38 Cu    0.00009    0.00309    0.04157
 39 Cu   -0.00002    0.00227    0.04365
 40 Cu   -0.00193    0.00022   -0.00727
 41 Cu    0.01168    0.00075   -0.00788
 42 Cu    0.00535    0.00120   -0.00987
 43 Cu   -0.00097    0.00061    0.00233
 44 Cu   -0.00021    0.00062    0.00454
 45 Cu   -0.00159   -0.00072    0.00246
 46 Cu   -0.00160    0.00064   -0.00055
 47 Cu   -0.00208   -0.00141    0.00118
 48 H    -0.02440    0.00555    0.00224
 49 H    -0.00752    0.01388   -0.00952
 50 H     0.01253   -0.02267   -0.02251
 51 H    -0.01653   -0.00293    0.01115
 52 H     0.05562    0.02291    0.06374
 53 H    -0.01078    0.00981   -0.00534
 54 H    -0.00142   -0.00411   -0.00989
 55 H    -0.00589   -0.03523   -0.01913
 56 H     0.02872   -0.06372    0.09062
 57 H     0.00092    0.02372   -0.00650
 58 H     0.00346    0.01523   -0.00334
 59 H     0.01258    0.03844    0.00131
 60 H    -0.00187    0.02416    0.01813
 61 H     0.00764    0.02344   -0.00215
 62 H     0.00560    0.03622    0.00139
 63 H     0.09500    0.20019    0.11240
 64 H    -0.10834    0.19479   -0.06621
 65 O    -0.03395    0.00968   -0.00928
 66 O     0.03327   -0.01014    0.04999
 67 O    -0.00372    0.03259    0.00805
 68 O     0.02280   -0.02251    0.02626
 69 O     0.01717   -0.01785   -0.01089
 70 O    -0.01819    0.01835   -0.01934
 71 O    -0.00922    0.00058   -0.01292
 72 O     0.00665   -0.37506   -0.05615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170809    1.481074   14.199764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453187    3.702294   14.195035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740632    1.481421   14.203013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027289    3.702378   14.200310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314277    4.438842   16.314722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029230    2.220344   16.324534    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742376    4.442088   16.290684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460012    2.220896   16.313182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738607    5.931624   14.199195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026713    8.156688   14.202252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309659    5.928426   14.207096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592592    8.156685   14.201422    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601988    6.670112   16.307131    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313244    8.901177   16.314213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026047    6.671472   16.304309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308210    1.478964   14.202417    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593786    3.703774   14.198516    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172794    4.442901   16.297728    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598713    2.218496   16.307476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169903    5.930983   14.199233    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454456    8.156316   14.196891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742406    8.897861   16.298802    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456052    6.671458   16.307993    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173105    8.898804   16.295895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163046    1.270385   20.070253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121475    2.140071   18.982930    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846355    2.158225   20.654704    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819246    4.267939   19.864069    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922525    4.097333   18.730631    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613964    3.585429   20.053821    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948149    4.653536   18.956046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406294    1.328049   20.599414    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408050    3.026462   20.436388    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473572    5.922059   20.731674    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803797    6.688695   20.956503    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802846    8.854327   20.044929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997583    8.897192   19.000720    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677356    7.968260   20.414564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007590    8.638832   18.976601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702740    5.757531   20.374508    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619336    7.326157   20.535440    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301805    2.128269   19.967852    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831052    4.200432   19.727707    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108320    8.834835   19.949817    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853504    2.205679   20.973775    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099066    6.785335   21.066435    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827116    8.902237   19.984864    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123710    4.448270   19.918223    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127126    6.521960   20.841325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:45  -4.72   +inf  -266.919505    2             
iter:   2  12:00:48  -5.62  -3.70  -266.918997    2             
iter:   3  12:01:51  -6.03  -3.78  -266.918364    2             
iter:   4  12:02:54  -4.70  -3.95  -266.919385    2             
iter:   5  12:03:58  -5.50  -3.99  -266.917878    3             
iter:   6  12:05:01  -5.87  -4.37  -266.917745    2             
iter:   7  12:06:04  -6.82  -4.67  -266.917738    2             
iter:   8  12:07:07  -7.64  -4.79  -266.917716    2             

Converged after 8 iterations.

Dipole moment: (22.825059, 9.408302, 0.116511) |e|*Ang

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

Kinetic:       -620.310045
Potential:     +464.863913
External:        +0.000000
XC:            -122.148811
Entropy (-ST):   -0.553673
Local:          +10.954063
--------------------------
Free energy:   -267.194553
Extrapolated:  -266.917716

Fermi level: -2.22665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47129    0.23007
  0   295     -2.43821    0.22310
  0   296     -2.41417    0.21676
  0   297     -2.26473    0.14851

  1   294     -2.52582    0.23805
  1   295     -2.51123    0.23627
  1   296     -2.46382    0.22866
  1   297     -2.36391    0.19945


No gap

Forces in eV/Ang:
  0 Cu    0.00085   -0.00148    0.04178
  1 Cu    0.00305    0.00113    0.04238
  2 Cu   -0.00021   -0.00176    0.04296
  3 Cu    0.00078    0.00259    0.04455
  4 Cu    0.00878   -0.00329   -0.01588
  5 Cu    0.00795    0.00197   -0.00834
  6 Cu    0.00454   -0.00437   -0.01428
  7 Cu    0.00242   -0.00309    0.00208
  8 Cu   -0.00242   -0.00098   -0.00087
  9 Cu   -0.00204    0.00009   -0.00226
 10 Cu   -0.00055   -0.00105   -0.00111
 11 Cu   -0.00005   -0.00085   -0.00230
 12 Cu   -0.00162    0.00103   -0.00250
 13 Cu   -0.00153   -0.00068   -0.00160
 14 Cu   -0.00123    0.00315   -0.01338
 15 Cu   -0.00398   -0.00243   -0.00752
 16 Cu    0.00060    0.00009    0.04448
 17 Cu    0.00217    0.00199    0.03792
 18 Cu   -0.00010    0.00327    0.03961
 19 Cu   -0.00141    0.00243    0.04355
 20 Cu    0.00352   -0.00889   -0.00008
 21 Cu    0.00927    0.00281    0.00174
 22 Cu   -0.00211    0.00590   -0.00169
 23 Cu   -0.00133    0.00297   -0.00253
 24 Cu   -0.00056    0.00109    0.00092
 25 Cu   -0.00027    0.00109    0.00048
 26 Cu   -0.00082   -0.00020    0.00148
 27 Cu   -0.00207    0.00014   -0.00084
 28 Cu   -0.00163   -0.00020    0.00116
 29 Cu   -0.00164    0.00182   -0.00133
 30 Cu    0.00039    0.00100    0.04543
 31 Cu   -0.00267    0.00104    0.04171
 32 Cu    0.00389   -0.00221    0.00190
 33 Cu    0.00010   -0.00247   -0.02719
 34 Cu   -0.00052   -0.00082    0.00000
 35 Cu   -0.00153    0.00008   -0.00088
 36 Cu   -0.00438    0.00122   -0.00632
 37 Cu   -0.00264   -0.00005    0.00035
 38 Cu    0.00043    0.00364    0.04265
 39 Cu    0.00010    0.00153    0.04571
 40 Cu   -0.00194    0.00063   -0.00868
 41 Cu    0.01137    0.00169   -0.00968
 42 Cu    0.00522    0.00154   -0.01253
 43 Cu   -0.00129    0.00158   -0.00033
 44 Cu   -0.00082    0.00102    0.00075
 45 Cu   -0.00148   -0.00073    0.00079
 46 Cu   -0.00240    0.00092   -0.00225
 47 Cu   -0.00240   -0.00151   -0.00031
 48 H    -0.02669    0.00923    0.00145
 49 H    -0.00817    0.01389   -0.01338
 50 H     0.01468   -0.02124   -0.02345
 51 H     0.00629   -0.00597    0.00744
 52 H     0.05506    0.02150    0.06725
 53 H    -0.01087    0.00947   -0.00546
 54 H    -0.00161   -0.00390   -0.01181
 55 H     0.00163   -0.02011   -0.01241
 56 H     0.02458   -0.05300    0.08334
 57 H     0.00831    0.00109   -0.01537
 58 H     0.01127    0.00612   -0.00382
 59 H    -0.00612    0.03592    0.00186
 60 H     0.00190    0.02334   -0.00673
 61 H     0.00797    0.02240   -0.00178
 62 H     0.00523    0.03644    0.00211
 63 H    -0.04539   -0.06547   -0.04822
 64 H     0.06481   -0.08437    0.03943
 65 O    -0.03047    0.00319   -0.00355
 66 O     0.00072   -0.02076    0.04684
 67 O    -0.00354    0.03229    0.00915
 68 O     0.01736   -0.04601    0.02780
 69 O    -0.00056    0.01455   -0.00119
 70 O     0.00544    0.00334    0.01153
 71 O    -0.00688   -0.00014   -0.01083
 72 O    -0.02595    0.19259    0.00270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170810    1.481075   14.199763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453187    3.702295   14.195034    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740633    1.481421   14.203012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027289    3.702379   14.200309    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314278    4.438844   16.314718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029232    2.220346   16.324532    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742376    4.442090   16.290682    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460012    2.220897   16.313180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738607    5.931625   14.199194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026714    8.156689   14.202252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309660    5.928427   14.207095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592593    8.156686   14.201422    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601989    6.670114   16.307129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313245    8.901178   16.314211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026048    6.671474   16.304306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308211    1.478964   14.202417    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593787    3.703775   14.198515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172793    4.442903   16.297724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598714    2.218497   16.307474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169903    5.930984   14.199232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454456    8.156317   14.196890    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742407    8.897862   16.298800    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456052    6.671460   16.307991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173106    8.898805   16.295892    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163047    1.270385   20.070253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121477    2.140074   18.982930    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846356    2.158217   20.654702    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819249    4.267930   19.864066    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922526    4.097322   18.730629    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613963    3.585431   20.053821    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948147    4.653539   18.956049    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406298    1.328042   20.599413    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408046    3.026457   20.436387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473570    5.922056   20.731674    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803793    6.688691   20.956502    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802843    8.854325   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997584    8.897187   19.000717    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677353    7.968259   20.414564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007589    8.638833   18.976601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702713    5.757474   20.374470    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619375    7.326086   20.535466    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301807    2.128267   19.967854    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831047    4.200403   19.727699    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108318    8.834835   19.949819    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853506    2.205664   20.973774    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099055    6.785340   21.066437    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827120    8.902215   19.984873    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123709    4.448270   19.918224    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127104    6.522063   20.841328    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:08  -5.33   +inf  -266.921024    3             
iter:   2  12:10:11  -4.96  -3.49  -266.919600    3             
iter:   3  12:11:14  -5.88  -3.58  -266.917782    2             
iter:   4  12:12:17  -7.00  -4.79  -266.917781    2             
iter:   5  12:13:20  -7.92  -5.06  -266.917769    2             

Converged after 5 iterations.

Dipole moment: (22.825697, 9.410779, 0.115795) |e|*Ang

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

Kinetic:       -620.397860
Potential:     +464.943732
External:        +0.000000
XC:            -122.139406
Entropy (-ST):   -0.553646
Local:          +10.952588
--------------------------
Free energy:   -267.194592
Extrapolated:  -266.917769

Fermi level: -2.22702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47156    0.23006
  0   295     -2.43854    0.22309
  0   296     -2.41450    0.21675
  0   297     -2.26507    0.14850

  1   294     -2.52619    0.23805
  1   295     -2.51165    0.23628
  1   296     -2.46419    0.22866
  1   297     -2.36429    0.19946


No gap

Forces in eV/Ang:
  0 Cu    0.00087   -0.00153    0.04151
  1 Cu    0.00292    0.00118    0.04225
  2 Cu    0.00003   -0.00168    0.04265
  3 Cu    0.00091    0.00257    0.04444
  4 Cu    0.00883   -0.00302   -0.01527
  5 Cu    0.00808    0.00213   -0.00800
  6 Cu    0.00453   -0.00409   -0.01354
  7 Cu    0.00235   -0.00297    0.00249
  8 Cu   -0.00258   -0.00074    0.00073
  9 Cu   -0.00219    0.00023   -0.00109
 10 Cu   -0.00053   -0.00092    0.00026
 11 Cu   -0.00005   -0.00076   -0.00147
 12 Cu   -0.00179    0.00142    0.00257
 13 Cu   -0.00150   -0.00053    0.00085
 14 Cu   -0.00077    0.00351   -0.01047
 15 Cu   -0.00418   -0.00282   -0.00567
 16 Cu    0.00031    0.00010    0.04457
 17 Cu    0.00209    0.00199    0.03789
 18 Cu   -0.00001    0.00334    0.03969
 19 Cu   -0.00171    0.00240    0.04342
 20 Cu    0.00322   -0.00915    0.00051
 21 Cu    0.00918    0.00270    0.00232
 22 Cu   -0.00224    0.00559   -0.00089
 23 Cu   -0.00139    0.00272   -0.00160
 24 Cu   -0.00050    0.00105    0.00234
 25 Cu   -0.00018    0.00094    0.00145
 26 Cu   -0.00084   -0.00024    0.00327
 27 Cu   -0.00206   -0.00015    0.00162
 28 Cu   -0.00119    0.00005    0.00112
 29 Cu   -0.00145    0.00082    0.00132
 30 Cu    0.00016    0.00106    0.04528
 31 Cu   -0.00266    0.00106    0.04166
 32 Cu    0.00384   -0.00195    0.00256
 33 Cu    0.00007   -0.00226   -0.02641
 34 Cu   -0.00036   -0.00070    0.00148
 35 Cu   -0.00137    0.00012    0.00024
 36 Cu   -0.00466    0.00132   -0.00381
 37 Cu   -0.00248    0.00003    0.00247
 38 Cu    0.00062    0.00354    0.04271
 39 Cu    0.00049    0.00155    0.04547
 40 Cu   -0.00172    0.00041   -0.00811
 41 Cu    0.01147    0.00141   -0.00941
 42 Cu    0.00546    0.00140   -0.01178
 43 Cu   -0.00132    0.00127    0.00098
 44 Cu   -0.00082    0.00097    0.00237
 45 Cu   -0.00193   -0.00027    0.00346
 46 Cu   -0.00256    0.00096   -0.00013
 47 Cu   -0.00236   -0.00133    0.00148
 48 H    -0.02644    0.00997    0.00138
 49 H    -0.00829    0.01461   -0.01339
 50 H     0.01470   -0.01965   -0.02367
 51 H     0.00646   -0.00527    0.00841
 52 H     0.05613    0.02200    0.06678
 53 H    -0.01157    0.00983   -0.00530
 54 H    -0.00229   -0.00376   -0.01150
 55 H     0.00136   -0.01854   -0.01235
 56 H     0.02497   -0.05137    0.08289
 57 H     0.00746    0.00044   -0.01551
 58 H     0.01201    0.00297   -0.00418
 59 H    -0.00584    0.03643    0.00079
 60 H     0.00036    0.02410   -0.00596
 61 H     0.00886    0.02209   -0.00204
 62 H     0.00590    0.03647    0.00211
 63 H    -0.04561   -0.06478   -0.04879
 64 H     0.06477   -0.08351    0.04009
 65 O    -0.03085    0.00600   -0.00455
 66 O     0.00787   -0.01190    0.05272
 67 O     0.00000    0.03334    0.00623
 68 O     0.01749   -0.04111    0.02695
 69 O    -0.00002    0.01000   -0.00199
 70 O    -0.00224    0.01428    0.00514
 71 O    -0.01076    0.00160   -0.00985
 72 O    -0.02858    0.22358    0.00530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170811    1.481076   14.199764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453188    3.702297   14.195033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740634    1.481422   14.203012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027290    3.702380   14.200308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314280    4.438849   16.314715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029234    2.220348   16.324531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742377    4.442094   16.290681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460013    2.220900   16.313179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738608    5.931627   14.199194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026715    8.156691   14.202251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309661    5.928429   14.207095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592594    8.156687   14.201423    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601990    6.670117   16.307126    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313247    8.901180   16.314208    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026049    6.671478   16.304303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308212    1.478965   14.202417    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593788    3.703777   14.198514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172792    4.442908   16.297719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598715    2.218500   16.307471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169904    5.930987   14.199232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454458    8.156318   14.196890    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742409    8.897863   16.298798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456052    6.671464   16.307987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173107    8.898807   16.295888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163049    1.270385   20.070253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121480    2.140079   18.982930    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846359    2.158204   20.654699    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819255    4.267911   19.864058    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922529    4.097297   18.730623    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613962    3.585435   20.053822    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948144    4.653545   18.956056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406307    1.328031   20.599410    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408036    3.026449   20.436383    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473567    5.922048   20.731676    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803786    6.688680   20.956500    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802837    8.854321   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997586    8.897176   19.000712    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677347    7.968256   20.414564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007588    8.638832   18.976599    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702660    5.757359   20.374393    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619451    7.325945   20.535519    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301812    2.128267   19.967858    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831040    4.200351   19.727686    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108316    8.834833   19.949822    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853509    2.205639   20.973771    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099031    6.785348   21.066441    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827123    8.902178   19.984885    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123706    4.448270   19.918227    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127060    6.522292   20.841336    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:13  -6.94   +inf  -266.917873    2             
iter:   2  12:16:16  -7.01  -4.51  -266.917820    2             
iter:   3  12:17:19  -8.00  -4.52  -266.917827    2             

Converged after 3 iterations.

Dipole moment: (22.826721, 9.413613, 0.116010) |e|*Ang

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

Kinetic:       -620.272792
Potential:     +464.831706
External:        +0.000000
XC:            -122.152624
Entropy (-ST):   -0.553683
Local:          +10.952725
--------------------------
Free energy:   -267.194668
Extrapolated:  -266.917827

Fermi level: -2.22695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47151    0.23006
  0   295     -2.43850    0.22310
  0   296     -2.41445    0.21676
  0   297     -2.26505    0.14853

  1   294     -2.52615    0.23805
  1   295     -2.51160    0.23628
  1   296     -2.46414    0.22866
  1   297     -2.36424    0.19946


No gap

Forces in eV/Ang:
  0 Cu    0.00082   -0.00150    0.04108
  1 Cu    0.00294    0.00110    0.04184
  2 Cu   -0.00007   -0.00172    0.04227
  3 Cu    0.00083    0.00255    0.04405
  4 Cu    0.00877   -0.00296   -0.01556
  5 Cu    0.00802    0.00219   -0.00847
  6 Cu    0.00450   -0.00404   -0.01389
  7 Cu    0.00234   -0.00288    0.00194
  8 Cu   -0.00247   -0.00024    0.00088
  9 Cu   -0.00206    0.00043   -0.00044
 10 Cu   -0.00054   -0.00034    0.00053
 11 Cu   -0.00004   -0.00052   -0.00067
 12 Cu   -0.00148    0.00099   -0.00194
 13 Cu   -0.00156   -0.00065   -0.00079
 14 Cu   -0.00177    0.00302   -0.01353
 15 Cu   -0.00421   -0.00179   -0.00659
 16 Cu    0.00047    0.00011    0.04416
 17 Cu    0.00218    0.00207    0.03740
 18 Cu   -0.00015    0.00332    0.03930
 19 Cu   -0.00159    0.00249    0.04300
 20 Cu    0.00337   -0.00920   -0.00006
 21 Cu    0.00915    0.00261    0.00213
 22 Cu   -0.00212    0.00564   -0.00123
 23 Cu   -0.00133    0.00223   -0.00093
 24 Cu   -0.00058    0.00070    0.00267
 25 Cu   -0.00027    0.00034    0.00210
 26 Cu   -0.00082   -0.00056    0.00329
 27 Cu   -0.00201    0.00014    0.00025
 28 Cu   -0.00144   -0.00014    0.00254
 29 Cu   -0.00156    0.00174   -0.00024
 30 Cu    0.00030    0.00102    0.04481
 31 Cu   -0.00260    0.00097    0.04122
 32 Cu    0.00391   -0.00196    0.00191
 33 Cu    0.00018   -0.00217   -0.02686
 34 Cu   -0.00047   -0.00008    0.00178
 35 Cu   -0.00152    0.00042    0.00103
 36 Cu   -0.00397    0.00100   -0.00602
 37 Cu   -0.00240    0.00002    0.00117
 38 Cu    0.00060    0.00360    0.04228
 39 Cu    0.00027    0.00156    0.04514
 40 Cu   -0.00178    0.00033   -0.00865
 41 Cu    0.01137    0.00136   -0.00979
 42 Cu    0.00536    0.00133   -0.01213
 43 Cu   -0.00130    0.00079    0.00149
 44 Cu   -0.00079    0.00068    0.00247
 45 Cu   -0.00122   -0.00063    0.00320
 46 Cu   -0.00252    0.00040   -0.00129
 47 Cu   -0.00285   -0.00135    0.00142
 48 H    -0.02652    0.00934    0.00151
 49 H    -0.00814    0.01390   -0.01317
 50 H     0.01464   -0.02087   -0.02347
 51 H     0.00597   -0.00573    0.00807
 52 H     0.05555    0.02144    0.06639
 53 H    -0.01137    0.00925   -0.00526
 54 H    -0.00202   -0.00374   -0.01191
 55 H     0.00155   -0.01960   -0.01221
 56 H     0.02477   -0.05253    0.08300
 57 H     0.00739    0.00152   -0.01518
 58 H     0.01090    0.00446   -0.00407
 59 H    -0.00585    0.03603    0.00125
 60 H     0.00086    0.02361   -0.00548
 61 H     0.00850    0.02258   -0.00192
 62 H     0.00560    0.03649    0.00256
 63 H    -0.04025   -0.05299   -0.04248
 64 H     0.05761   -0.07076    0.03590
 65 O    -0.03024    0.00319   -0.00378
 66 O     0.00365   -0.01595    0.05121
 67 O    -0.00279    0.03265    0.00823
 68 O     0.01737   -0.04628    0.02769
 69 O    -0.00090    0.01346   -0.00142
 70 O     0.00112    0.01048    0.00669
 71 O    -0.00814    0.00074   -0.01066
 72 O    -0.02717    0.21347    0.00462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170813    1.481079   14.199765    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453188    3.702300   14.195033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740635    1.481424   14.203012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027291    3.702382   14.200307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314284    4.438857   16.314707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029237    2.220351   16.324528    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742378    4.442099   16.290678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460014    2.220904   16.313176    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738608    5.931629   14.199195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026717    8.156694   14.202252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309664    5.928433   14.207095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592596    8.156689   14.201424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601992    6.670123   16.307121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313250    8.901183   16.314203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026052    6.671484   16.304297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308213    1.478968   14.202418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593789    3.703780   14.198514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172790    4.442916   16.297710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598717    2.218504   16.307467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169905    5.930990   14.199232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454460    8.156320   14.196891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742411    8.897866   16.298795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456053    6.671469   16.307980    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173109    8.898809   16.295882    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163052    1.270386   20.070253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121486    2.140087   18.982932    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846363    2.158183   20.654695    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819264    4.267883   19.864048    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922531    4.097259   18.730613    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613960    3.585441   20.053824    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948138    4.653553   18.956065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406319    1.328013   20.599406    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408021    3.026437   20.436376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473561    5.922038   20.731679    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803774    6.688664   20.956497    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802828    8.854315   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997589    8.897159   19.000706    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677339    7.968252   20.414564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007585    8.638830   18.976597    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702583    5.757195   20.374282    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619560    7.325742   20.535596    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301820    2.128265   19.967865    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831029    4.200273   19.727666    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108311    8.834830   19.949826    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853512    2.205599   20.973766    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098995    6.785361   21.066447    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827127    8.902122   19.984903    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123702    4.448271   19.918232    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126993    6.522637   20.841349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:12  -6.18   +inf  -266.918344    2             
iter:   2  12:21:15  -6.15  -4.03  -266.918062    2             
iter:   3  12:22:18  -6.89  -4.19  -266.917986    2             
iter:   4  12:23:21  -7.74  -4.78  -266.917960    1             

Converged after 4 iterations.

Dipole moment: (22.828524, 9.418770, 0.114869) |e|*Ang

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

Kinetic:       -620.559012
Potential:     +465.089573
External:        +0.000000
XC:            -122.124434
Entropy (-ST):   -0.553604
Local:          +10.952714
--------------------------
Free energy:   -267.194762
Extrapolated:  -266.917960

Fermi level: -2.22759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47204    0.23004
  0   295     -2.43907    0.22308
  0   296     -2.41504    0.21675
  0   297     -2.26561    0.14848

  1   294     -2.52674    0.23805
  1   295     -2.51227    0.23629
  1   296     -2.46476    0.22866
  1   297     -2.36483    0.19944


No gap

Forces in eV/Ang:
  0 Cu    0.00086   -0.00155    0.04185
  1 Cu    0.00292    0.00130    0.04254
  2 Cu    0.00012   -0.00161    0.04300
  3 Cu    0.00090    0.00263    0.04473
  4 Cu    0.00886   -0.00306   -0.01465
  5 Cu    0.00810    0.00213   -0.00723
  6 Cu    0.00460   -0.00408   -0.01295
  7 Cu    0.00237   -0.00301    0.00328
  8 Cu   -0.00266   -0.00105    0.00139
  9 Cu   -0.00218    0.00010   -0.00058
 10 Cu   -0.00055   -0.00125    0.00098
 11 Cu   -0.00006   -0.00082   -0.00078
 12 Cu   -0.00195    0.00140    0.00567
 13 Cu   -0.00149    0.00017    0.00336
 14 Cu   -0.00038    0.00351   -0.00694
 15 Cu   -0.00414   -0.00268   -0.00325
 16 Cu    0.00023    0.00008    0.04492
 17 Cu    0.00203    0.00186    0.03816
 18 Cu    0.00006    0.00338    0.03992
 19 Cu   -0.00181    0.00229    0.04379
 20 Cu    0.00308   -0.00914    0.00128
 21 Cu    0.00921    0.00276    0.00282
 22 Cu   -0.00235    0.00549   -0.00033
 23 Cu   -0.00129    0.00286   -0.00099
 24 Cu   -0.00048    0.00120    0.00286
 25 Cu   -0.00021    0.00109    0.00208
 26 Cu   -0.00087   -0.00006    0.00393
 27 Cu   -0.00212   -0.00070    0.00410
 28 Cu   -0.00108    0.00004    0.00294
 29 Cu   -0.00141    0.00006    0.00376
 30 Cu    0.00008    0.00111    0.04560
 31 Cu   -0.00266    0.00119    0.04200
 32 Cu    0.00380   -0.00187    0.00341
 33 Cu   -0.00003   -0.00229   -0.02578
 34 Cu   -0.00030   -0.00100    0.00209
 35 Cu   -0.00139   -0.00004    0.00084
 36 Cu   -0.00490    0.00138   -0.00037
 37 Cu   -0.00257    0.00053    0.00514
 38 Cu    0.00063    0.00346    0.04301
 39 Cu    0.00064    0.00149    0.04572
 40 Cu   -0.00166    0.00046   -0.00735
 41 Cu    0.01154    0.00140   -0.00874
 42 Cu    0.00554    0.00143   -0.01125
 43 Cu   -0.00141    0.00143    0.00164
 44 Cu   -0.00085    0.00120    0.00316
 45 Cu   -0.00225   -0.00021    0.00522
 46 Cu   -0.00255    0.00069    0.00232
 47 Cu   -0.00221   -0.00132    0.00329
 48 H    -0.02634    0.00964    0.00146
 49 H    -0.00814    0.01455   -0.01283
 50 H     0.01468   -0.02017   -0.02366
 51 H     0.00540   -0.00557    0.00827
 52 H     0.05603    0.02145    0.06581
 53 H    -0.01160    0.00957   -0.00532
 54 H    -0.00226   -0.00376   -0.01148
 55 H     0.00088   -0.02025   -0.01277
 56 H     0.02529   -0.05275    0.08319
 57 H     0.00677    0.00251   -0.01469
 58 H     0.01070    0.00417   -0.00416
 59 H    -0.00451    0.03622    0.00096
 60 H     0.00016    0.02372   -0.00356
 61 H     0.00859    0.02215   -0.00194
 62 H     0.00590    0.03647    0.00259
 63 H    -0.03287   -0.03914   -0.03414
 64 H     0.04649   -0.05373    0.02919
 65 O    -0.03111    0.00630   -0.00610
 66 O     0.00844   -0.01334    0.05192
 67 O    -0.00107    0.03295    0.00517
 68 O     0.01783   -0.04084    0.02703
 69 O     0.00134    0.00878   -0.00254
 70 O    -0.00232    0.01414    0.00327
 71 O    -0.00987    0.00188   -0.01100
 72 O    -0.02533    0.18152    0.00178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170815    1.481083   14.199768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453189    3.702305   14.195033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740637    1.481426   14.203012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027292    3.702385   14.200306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314289    4.438868   16.314703    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029242    2.220357   16.324527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742381    4.442107   16.290679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460015    2.220909   16.313175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738609    5.931632   14.199196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026719    8.156698   14.202253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309667    5.928438   14.207095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592600    8.156691   14.201428    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601994    6.670129   16.307118    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313255    8.901187   16.314197    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026056    6.671491   16.304294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308216    1.478971   14.202420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593792    3.703785   14.198514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172787    4.442926   16.297703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598720    2.218510   16.307465    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169906    5.930994   14.199233    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454463    8.156323   14.196893    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742414    8.897870   16.298793    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456054    6.671477   16.307975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173112    8.898813   16.295877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163057    1.270386   20.070253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121493    2.140098   18.982934    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846368    2.158155   20.654689    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819275    4.267846   19.864033    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922534    4.097207   18.730596    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613957    3.585450   20.053827    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948131    4.653565   18.956079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406335    1.327990   20.599401    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408002    3.026422   20.436365    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473552    5.922025   20.731684    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803758    6.688642   20.956494    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802817    8.854305   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997592    8.897136   19.000699    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677327    7.968245   20.414565    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007583    8.638828   18.976594    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702489    5.756994   20.374143    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619692    7.325491   20.535691    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301832    2.128264   19.967872    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831017    4.200169   19.727640    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108307    8.834825   19.949830    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853517    2.205548   20.973758    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098949    6.785375   21.066455    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827129    8.902050   19.984923    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123695    4.448273   19.918238    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126905    6.523073   20.841364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:06  -5.75   +inf  -266.918642    3             
iter:   2  12:27:09  -5.50  -3.73  -266.918719    2             
iter:   3  12:28:12  -6.33  -3.88  -266.917974    2             
iter:   4  12:29:15  -6.60  -4.56  -266.918032    2             
iter:   5  12:30:18  -7.90  -5.07  -266.918037    2             

Converged after 5 iterations.

Dipole moment: (22.830786, 9.425266, 0.115055) |e|*Ang

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

Kinetic:       -620.486964
Potential:     +465.025342
External:        +0.000000
XC:            -122.132365
Entropy (-ST):   -0.553617
Local:          +10.952759
--------------------------
Free energy:   -267.194845
Extrapolated:  -266.918037

Fermi level: -2.22741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47189    0.23005
  0   295     -2.43891    0.22309
  0   296     -2.41488    0.21675
  0   297     -2.26545    0.14849

  1   294     -2.52657    0.23805
  1   295     -2.51207    0.23629
  1   296     -2.46459    0.22866
  1   297     -2.36471    0.19947


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00165    0.04159
  1 Cu    0.00307    0.00094    0.04241
  2 Cu    0.00000   -0.00155    0.04269
  3 Cu    0.00049    0.00225    0.04444
  4 Cu    0.00880   -0.00312   -0.01430
  5 Cu    0.00790    0.00202   -0.00732
  6 Cu    0.00477   -0.00417   -0.01266
  7 Cu    0.00246   -0.00317    0.00335
  8 Cu   -0.00267   -0.00076    0.00154
  9 Cu   -0.00200    0.00028    0.00011
 10 Cu   -0.00045   -0.00092    0.00127
 11 Cu   -0.00013   -0.00062   -0.00043
 12 Cu   -0.00167    0.00113    0.00131
 13 Cu   -0.00170   -0.00111    0.00148
 14 Cu   -0.00168    0.00318   -0.01044
 15 Cu   -0.00422   -0.00244   -0.00447
 16 Cu    0.00050    0.00012    0.04489
 17 Cu    0.00216    0.00225    0.03795
 18 Cu   -0.00014    0.00351    0.03979
 19 Cu   -0.00177    0.00267    0.04366
 20 Cu    0.00312   -0.00906    0.00134
 21 Cu    0.00928    0.00291    0.00327
 22 Cu   -0.00240    0.00558   -0.00009
 23 Cu   -0.00116    0.00255   -0.00062
 24 Cu   -0.00048    0.00097    0.00326
 25 Cu   -0.00039    0.00085    0.00225
 26 Cu   -0.00100   -0.00023    0.00410
 27 Cu   -0.00200    0.00066    0.00263
 28 Cu   -0.00127   -0.00017    0.00378
 29 Cu   -0.00157    0.00189    0.00195
 30 Cu    0.00038    0.00109    0.04534
 31 Cu   -0.00240    0.00079    0.04174
 32 Cu    0.00392   -0.00194    0.00320
 33 Cu   -0.00014   -0.00251   -0.02578
 34 Cu   -0.00038   -0.00072    0.00238
 35 Cu   -0.00150    0.00011    0.00118
 36 Cu   -0.00387    0.00107   -0.00314
 37 Cu   -0.00229   -0.00053    0.00368
 38 Cu    0.00056    0.00341    0.04282
 39 Cu    0.00047    0.00183    0.04547
 40 Cu   -0.00169    0.00063   -0.00743
 41 Cu    0.01155    0.00146   -0.00867
 42 Cu    0.00551    0.00155   -0.01100
 43 Cu   -0.00136    0.00113    0.00196
 44 Cu   -0.00074    0.00102    0.00321
 45 Cu   -0.00139   -0.00044    0.00525
 46 Cu   -0.00251    0.00088    0.00093
 47 Cu   -0.00287   -0.00132    0.00351
 48 H    -0.02623    0.00912    0.00148
 49 H    -0.00802    0.01407   -0.01260
 50 H     0.01461   -0.02067   -0.02354
 51 H     0.00454   -0.00559    0.00835
 52 H     0.05588    0.02124    0.06500
 53 H    -0.01175    0.00883   -0.00518
 54 H    -0.00219   -0.00366   -0.01200
 55 H     0.00060   -0.02129   -0.01299
 56 H     0.02567   -0.05405    0.08371
 57 H     0.00641    0.00389   -0.01417
 58 H     0.00940    0.00512   -0.00415
 59 H    -0.00428    0.03622    0.00096
 60 H     0.00012    0.02366   -0.00277
 61 H     0.00857    0.02287   -0.00217
 62 H     0.00579    0.03660    0.00307
 63 H    -0.02280   -0.01995   -0.02249
 64 H     0.03248   -0.03155    0.02056
 65 O    -0.03090    0.00504   -0.00567
 66 O     0.00754   -0.01286    0.05311
 67 O    -0.00232    0.03259    0.00618
 68 O     0.01753   -0.04184    0.02721
 69 O     0.00223    0.00817   -0.00268
 70 O    -0.00201    0.01478    0.00161
 71 O    -0.00844    0.00176   -0.01089
 72 O    -0.01948    0.13358   -0.00099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO    H  |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.170818    1.481087   14.199773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453190    3.702311   14.195035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740640    1.481429   14.203014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027294    3.702389   14.200306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314295    4.438881   16.314697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029248    2.220363   16.324527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742383    4.442117   16.290680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460016    2.220916   16.313174    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738611    5.931636   14.199198    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026722    8.156703   14.202255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309671    5.928444   14.207096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592603    8.156694   14.201432    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601997    6.670138   16.307116    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313261    8.901192   16.314192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026060    6.671500   16.304289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308218    1.478974   14.202423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593794    3.703790   14.198515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172784    4.442939   16.297694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598724    2.218517   16.307463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169908    5.931000   14.199235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454467    8.156327   14.196895    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742418    8.897874   16.298791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456055    6.671486   16.307969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173116    8.898818   16.295871    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163064    1.270386   20.070254    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121503    2.140111   18.982937    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846374    2.158120   20.654682    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819288    4.267798   19.864015    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922537    4.097142   18.730574    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613954    3.585459   20.053831    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948121    4.653580   18.956095    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406355    1.327958   20.599394    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407977    3.026403   20.436351    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473539    5.922010   20.731691    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803735    6.688616   20.956489    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802805    8.854293   20.044931    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997596    8.897107   19.000693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677313    7.968238   20.414565    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007579    8.638825   18.976592    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702387    5.756772   20.373987    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619836    7.325212   20.535798    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301846    2.128262   19.967880    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831005    4.200041   19.727609    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108300    8.834818   19.949834    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853524    2.205487   20.973748    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098892    6.785389   21.066464    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827130    8.901962   19.984944    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123688    4.448276   19.918246    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126800    6.523559   20.841378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:12  -5.77   +inf  -266.918663    2             
iter:   2  12:33:15  -5.53  -3.76  -266.918732    2             
iter:   3  12:34:18  -6.40  -3.89  -266.918046    2             
iter:   4  12:35:21  -6.93  -4.72  -266.918062    2             
iter:   5  12:36:25  -7.35  -4.94  -266.918089    2             
iter:   6  12:37:28  -8.32  -5.04  -266.918083    2             

Converged after 6 iterations.

Dipole moment: (22.833535, 9.433543, 0.115464) |e|*Ang

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

Kinetic:       -620.494260
Potential:     +465.033023
External:        +0.000000
XC:            -122.132723
Entropy (-ST):   -0.553630
Local:          +10.952692
--------------------------
Free energy:   -267.194898
Extrapolated:  -266.918083

Fermi level: -2.22747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47196    0.23005
  0   295     -2.43896    0.22309
  0   296     -2.41493    0.21675
  0   297     -2.26550    0.14849

  1   294     -2.52663    0.23805
  1   295     -2.51214    0.23629
  1   296     -2.46464    0.22866
  1   297     -2.36464    0.19942


No gap

Forces in eV/Ang:
  0 Cu    0.00066   -0.00167    0.04063
  1 Cu    0.00306    0.00112    0.04147
  2 Cu    0.00005   -0.00154    0.04172
  3 Cu    0.00049    0.00239    0.04352
  4 Cu    0.00881   -0.00292   -0.01495
  5 Cu    0.00792    0.00217   -0.00803
  6 Cu    0.00480   -0.00395   -0.01339
  7 Cu    0.00244   -0.00304    0.00266
  8 Cu   -0.00267   -0.00063    0.00108
  9 Cu   -0.00200    0.00032   -0.00055
 10 Cu   -0.00047   -0.00080    0.00082
 11 Cu   -0.00017   -0.00057   -0.00105
 12 Cu   -0.00183    0.00111    0.00212
 13 Cu   -0.00170   -0.00062    0.00144
 14 Cu   -0.00132    0.00321   -0.01011
 15 Cu   -0.00415   -0.00242   -0.00472
 16 Cu    0.00045    0.00010    0.04402
 17 Cu    0.00214    0.00205    0.03701
 18 Cu   -0.00010    0.00351    0.03888
 19 Cu   -0.00183    0.00246    0.04276
 20 Cu    0.00306   -0.00926    0.00067
 21 Cu    0.00927    0.00282    0.00255
 22 Cu   -0.00242    0.00542   -0.00079
 23 Cu   -0.00117    0.00242   -0.00125
 24 Cu   -0.00046    0.00098    0.00270
 25 Cu   -0.00041    0.00075    0.00166
 26 Cu   -0.00102   -0.00020    0.00360
 27 Cu   -0.00198    0.00019    0.00247
 28 Cu   -0.00117   -0.00002    0.00281
 29 Cu   -0.00158    0.00117    0.00179
 30 Cu    0.00034    0.00111    0.04438
 31 Cu   -0.00240    0.00099    0.04084
 32 Cu    0.00392   -0.00175    0.00256
 33 Cu   -0.00017   -0.00231   -0.02645
 34 Cu   -0.00037   -0.00065    0.00184
 35 Cu   -0.00145    0.00012    0.00048
 36 Cu   -0.00406    0.00106   -0.00295
 37 Cu   -0.00234   -0.00016    0.00355
 38 Cu    0.00058    0.00337    0.04194
 39 Cu    0.00055    0.00167    0.04456
 40 Cu   -0.00166    0.00044   -0.00813
 41 Cu    0.01159    0.00126   -0.00939
 42 Cu    0.00556    0.00144   -0.01167
 43 Cu   -0.00132    0.00102    0.00137
 44 Cu   -0.00075    0.00102    0.00275
 45 Cu   -0.00171   -0.00025    0.00450
 46 Cu   -0.00252    0.00070    0.00075
 47 Cu   -0.00267   -0.00124    0.00291
 48 H    -0.02607    0.00898    0.00148
 49 H    -0.00798    0.01417   -0.01240
 50 H     0.01456   -0.02053   -0.02355
 51 H     0.00363   -0.00546    0.00851
 52 H     0.05608    0.02119    0.06406
 53 H    -0.01197    0.00858   -0.00515
 54 H    -0.00229   -0.00362   -0.01222
 55 H    -0.00000   -0.02232   -0.01343
 56 H     0.02630   -0.05509    0.08423
 57 H     0.00587    0.00532   -0.01356
 58 H     0.00849    0.00560   -0.00417
 59 H    -0.00342    0.03632    0.00083
 60 H    -0.00029    0.02370   -0.00130
 61 H     0.00860    0.02306   -0.00229
 62 H     0.00589    0.03664    0.00334
 63 H    -0.01184    0.00039   -0.00991
 64 H     0.01629   -0.00674    0.01055
 65 O    -0.03126    0.00597   -0.00598
 66 O     0.00957   -0.01112    0.05476
 67 O    -0.00215    0.03255    0.00573
 68 O     0.01755   -0.03895    0.02702
 69 O     0.00430    0.00524   -0.00348
 70 O    -0.00352    0.01677   -0.00032
 71 O    -0.00832    0.00220   -0.01032
 72 O    -0.01337    0.07541   -0.00456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170821    1.481093   14.199778    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453191    3.702317   14.195037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740643    1.481432   14.203016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027296    3.702394   14.200306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314302    4.438897   16.314691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029254    2.220370   16.324528    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742385    4.442129   16.290682    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460018    2.220923   16.313175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738613    5.931641   14.199201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026726    8.156709   14.202258    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309675    5.928451   14.207097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592608    8.156698   14.201438    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602001    6.670149   16.307113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313268    8.901199   16.314185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026065    6.671511   16.304285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308222    1.478978   14.202427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593797    3.703796   14.198515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172781    4.442954   16.297684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598728    2.218525   16.307462    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169911    5.931006   14.199238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454472    8.156331   14.196899    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742423    8.897880   16.298791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456056    6.671497   16.307962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173120    8.898824   16.295865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163072    1.270386   20.070254    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121515    2.140127   18.982942    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846381    2.158079   20.654674    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819301    4.267741   19.863993    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922542    4.097062   18.730545    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613949    3.585470   20.053835    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948110    4.653599   18.956115    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406378    1.327919   20.599385    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407949    3.026376   20.436335    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473523    5.921996   20.731701    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803706    6.688584   20.956484    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802792    8.854279   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997600    8.897071   19.000688    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677296    7.968229   20.414565    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007575    8.638821   18.976589    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702286    5.756547   20.373824    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619977    7.324926   20.535906    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301863    2.128262   19.967888    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830993    4.199889   19.727574    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108292    8.834810   19.949838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853531    2.205416   20.973736    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098827    6.785401   21.066473    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827128    8.901861   19.984964    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123679    4.448281   19.918256    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126686    6.524040   20.841388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:08  -6.11   +inf  -266.918145    2             
iter:   2  12:40:11  -6.96  -4.54  -266.918065    2             
iter:   3  12:41:14  -7.84  -4.44  -266.918065    2             

Converged after 3 iterations.

Dipole moment: (22.836207, 9.442397, 0.116103) |e|*Ang

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

Kinetic:       -619.955905
Potential:     +464.550090
External:        +0.000000
XC:            -122.188570
Entropy (-ST):   -0.553729
Local:          +10.953185
--------------------------
Free energy:   -267.194930
Extrapolated:  -266.918065

Fermi level: -2.22644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47109    0.23008
  0   295     -2.43803    0.22311
  0   296     -2.41398    0.21677
  0   297     -2.26458    0.14855

  1   294     -2.52565    0.23805
  1   295     -2.51098    0.23627
  1   296     -2.46361    0.22866
  1   297     -2.36392    0.19954


No gap

Forces in eV/Ang:
  0 Cu    0.00148   -0.00102    0.04360
  1 Cu    0.00241    0.00114    0.04403
  2 Cu   -0.00020   -0.00226    0.04506
  3 Cu    0.00221    0.00299    0.04671
  4 Cu    0.00878   -0.00338   -0.01682
  5 Cu    0.00853    0.00204   -0.00854
  6 Cu    0.00358   -0.00457   -0.01467
  7 Cu    0.00203   -0.00263    0.00109
  8 Cu   -0.00218   -0.00046   -0.00109
  9 Cu   -0.00246    0.00005   -0.00255
 10 Cu   -0.00084   -0.00037   -0.00165
 11 Cu    0.00031   -0.00103   -0.00201
 12 Cu   -0.00165    0.00111   -0.00241
 13 Cu   -0.00110    0.00039   -0.00277
 14 Cu   -0.00048    0.00330   -0.01511
 15 Cu   -0.00414   -0.00194   -0.00919
 16 Cu    0.00008    0.00013    0.04562
 17 Cu    0.00206    0.00204    0.03975
 18 Cu    0.00009    0.00273    0.04151
 19 Cu   -0.00113    0.00245    0.04483
 20 Cu    0.00404   -0.00867   -0.00085
 21 Cu    0.00886    0.00230    0.00124
 22 Cu   -0.00139    0.00637   -0.00181
 23 Cu   -0.00189    0.00293   -0.00246
 24 Cu   -0.00082    0.00067    0.00095
 25 Cu    0.00023    0.00049    0.00117
 26 Cu   -0.00030   -0.00078    0.00108
 27 Cu   -0.00229   -0.00121   -0.00230
 28 Cu   -0.00172   -0.00002   -0.00077
 29 Cu   -0.00136    0.00046   -0.00177
 30 Cu   -0.00023    0.00080    0.04729
 31 Cu   -0.00347    0.00105    0.04351
 32 Cu    0.00372   -0.00269    0.00176
 33 Cu    0.00109   -0.00203   -0.02699
 34 Cu   -0.00052    0.00002    0.00001
 35 Cu   -0.00149    0.00038    0.00011
 36 Cu   -0.00508    0.00118   -0.00803
 37 Cu   -0.00298    0.00104   -0.00181
 38 Cu    0.00076    0.00423    0.04439
 39 Cu   -0.00007    0.00126    0.04783
 40 Cu   -0.00203    0.00035   -0.00880
 41 Cu    0.01095    0.00199   -0.01006
 42 Cu    0.00496    0.00128   -0.01276
 43 Cu   -0.00130    0.00136   -0.00028
 44 Cu   -0.00117    0.00037    0.00057
 45 Cu   -0.00168   -0.00088   -0.00023
 46 Cu   -0.00249    0.00022   -0.00365
 47 Cu   -0.00221   -0.00159   -0.00233
 48 H    -0.02594    0.00852    0.00175
 49 H    -0.00794    0.01409   -0.01238
 50 H     0.01456   -0.02131   -0.02343
 51 H     0.00290   -0.00606    0.00846
 52 H     0.05596    0.02026    0.06314
 53 H    -0.01209    0.00818   -0.00498
 54 H    -0.00241   -0.00341   -0.01256
 55 H    -0.00010   -0.02380   -0.01343
 56 H     0.02629   -0.05628    0.08427
 57 H     0.00524    0.00686   -0.01283
 58 H     0.00683    0.00725   -0.00403
 59 H    -0.00269    0.03574    0.00122
 60 H    -0.00013    0.02289    0.00012
 61 H     0.00822    0.02313   -0.00203
 62 H     0.00578    0.03649    0.00349
 63 H    -0.00300    0.02195    0.00080
 64 H     0.00264    0.01751    0.00292
 65 O    -0.03068    0.00574   -0.00417
 66 O     0.00878   -0.01439    0.05821
 67 O    -0.00313    0.03227    0.00744
 68 O     0.01809   -0.04158    0.02765
 69 O     0.00467    0.00511   -0.00308
 70 O    -0.00375    0.01625    0.00069
 71 O    -0.00831    0.00257   -0.00866
 72 O    -0.01352    0.07751   -0.00432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170826    1.481100   14.199782    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453192    3.702325   14.195037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740646    1.481437   14.203016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027299    3.702400   14.200304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314311    4.438915   16.314679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029263    2.220380   16.324524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742389    4.442142   16.290679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460020    2.220933   16.313171    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738614    5.931647   14.199203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026731    8.156715   14.202259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309681    5.928459   14.207098    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592614    8.156702   14.201443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602005    6.670160   16.307105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313276    8.901206   16.314174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026072    6.671524   16.304275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308225    1.478984   14.202430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593801    3.703803   14.198515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172777    4.442972   16.297667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598733    2.218536   16.307454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169913    5.931014   14.199239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454477    8.156336   14.196901    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742429    8.897887   16.298785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456058    6.671510   16.307950    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173125    8.898830   16.295853    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163083    1.270384   20.070255    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121530    2.140145   18.982949    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846389    2.158029   20.654666    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819315    4.267674   19.863967    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922545    4.096966   18.730506    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613943    3.585481   20.053841    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948096    4.653621   18.956137    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406404    1.327869   20.599374    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407915    3.026344   20.436314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473503    5.921983   20.731716    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803668    6.688550   20.956478    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802779    8.854260   20.044930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997603    8.897028   19.000687    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677274    7.968219   20.414565    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007570    8.638815   18.976587    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702196    5.756340   20.373665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620101    7.324657   20.536008    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301884    2.128262   19.967900    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830980    4.199710   19.727537    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108281    8.834799   19.949843    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853540    2.205335   20.973721    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098753    6.785411   21.066483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827123    8.901744   19.984985    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123670    4.448287   19.918270    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126560    6.524520   20.841396    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:02  -5.07   +inf  -266.920058    3             
iter:   2  12:46:05  -5.43  -3.68  -266.918979    2             
iter:   3  12:47:08  -6.08  -3.90  -266.918378    2             
iter:   4  12:48:12  -5.68  -4.28  -266.918080    3             
iter:   5  12:49:15  -7.48  -4.76  -266.918053    2             

Converged after 5 iterations.

Dipole moment: (22.840057, 9.454228, 0.115316) |e|*Ang

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

Kinetic:       -620.418241
Potential:     +464.966676
External:        +0.000000
XC:            -122.142554
Entropy (-ST):   -0.553642
Local:          +10.952887
--------------------------
Free energy:   -267.194874
Extrapolated:  -266.918053

Fermi level: -2.22738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47189    0.23005
  0   295     -2.43888    0.22309
  0   296     -2.41485    0.21675
  0   297     -2.26542    0.14849

  1   294     -2.52655    0.23805
  1   295     -2.51203    0.23628
  1   296     -2.46455    0.22866
  1   297     -2.36462    0.19944


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00145    0.04169
  1 Cu    0.00286    0.00106    0.04231
  2 Cu   -0.00005   -0.00178    0.04289
  3 Cu    0.00103    0.00253    0.04460
  4 Cu    0.00884   -0.00313   -0.01528
  5 Cu    0.00812    0.00210   -0.00798
  6 Cu    0.00443   -0.00422   -0.01364
  7 Cu    0.00233   -0.00294    0.00243
  8 Cu   -0.00252   -0.00068    0.00057
  9 Cu   -0.00206    0.00010   -0.00089
 10 Cu   -0.00058   -0.00071    0.00035
 11 Cu   -0.00008   -0.00082   -0.00106
 12 Cu   -0.00200    0.00090    0.00267
 13 Cu   -0.00157   -0.00015    0.00155
 14 Cu   -0.00093    0.00314   -0.00994
 15 Cu   -0.00410   -0.00233   -0.00472
 16 Cu    0.00034    0.00011    0.04453
 17 Cu    0.00213    0.00211    0.03793
 18 Cu   -0.00004    0.00325    0.03976
 19 Cu   -0.00157    0.00251    0.04349
 20 Cu    0.00340   -0.00898    0.00040
 21 Cu    0.00917    0.00272    0.00235
 22 Cu   -0.00210    0.00578   -0.00103
 23 Cu   -0.00134    0.00258   -0.00148
 24 Cu   -0.00061    0.00097    0.00231
 25 Cu   -0.00030    0.00072    0.00158
 26 Cu   -0.00082   -0.00024    0.00293
 27 Cu   -0.00208   -0.00032    0.00242
 28 Cu   -0.00129    0.00022    0.00275
 29 Cu   -0.00160    0.00061    0.00194
 30 Cu    0.00017    0.00099    0.04542
 31 Cu   -0.00274    0.00094    0.04175
 32 Cu    0.00384   -0.00210    0.00252
 33 Cu    0.00022   -0.00231   -0.02645
 34 Cu   -0.00045   -0.00050    0.00148
 35 Cu   -0.00151    0.00002    0.00052
 36 Cu   -0.00431    0.00090   -0.00262
 37 Cu   -0.00257    0.00022    0.00358
 38 Cu    0.00063    0.00367    0.04278
 39 Cu    0.00032    0.00161    0.04563
 40 Cu   -0.00182    0.00051   -0.00817
 41 Cu    0.01140    0.00158   -0.00946
 42 Cu    0.00539    0.00145   -0.01181
 43 Cu   -0.00129    0.00117    0.00094
 44 Cu   -0.00086    0.00096    0.00225
 45 Cu   -0.00184   -0.00017    0.00419
 46 Cu   -0.00246    0.00045    0.00075
 47 Cu   -0.00248   -0.00116    0.00269
 48 H    -0.02577    0.00857    0.00150
 49 H    -0.00782    0.01419   -0.01196
 50 H     0.01447   -0.02079   -0.02357
 51 H     0.00198   -0.00569    0.00868
 52 H     0.05626    0.02048    0.06261
 53 H    -0.01235    0.00793   -0.00504
 54 H    -0.00249   -0.00345   -0.01265
 55 H    -0.00089   -0.02453   -0.01413
 56 H     0.02726   -0.05737    0.08495
 57 H     0.00475    0.00805   -0.01238
 58 H     0.00624    0.00690   -0.00424
 59 H    -0.00209    0.03619    0.00067
 60 H    -0.00088    0.02338    0.00131
 61 H     0.00848    0.02353   -0.00250
 62 H     0.00595    0.03666    0.00389
 63 H     0.00838    0.04012    0.01343
 64 H    -0.01521    0.04265   -0.00857
 65 O    -0.03150    0.00693   -0.00666
 66 O     0.01208   -0.00982    0.05763
 67 O    -0.00266    0.03218    0.00525
 68 O     0.01773   -0.03673    0.02695
 69 O     0.00721    0.00081   -0.00453
 70 O    -0.00563    0.02004   -0.00413
 71 O    -0.00784    0.00313   -0.00991
 72 O    -0.00297   -0.01465   -0.00947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170832    1.481108   14.199788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453193    3.702335   14.195037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740650    1.481443   14.203017    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027303    3.702406   14.200303    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314322    4.438939   16.314667    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029273    2.220393   16.324521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742394    4.442160   16.290679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460023    2.220946   16.313167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738616    5.931654   14.199206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026736    8.156724   14.202261    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309689    5.928469   14.207099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592621    8.156707   14.201448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602010    6.670174   16.307097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313287    8.901216   16.314161    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026080    6.671539   16.304265    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308230    1.478992   14.202433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593806    3.703813   14.198515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172771    4.442995   16.297648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598739    2.218549   16.307447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169917    5.931024   14.199241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454483    8.156342   14.196904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742436    8.897896   16.298779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456059    6.671526   16.307937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173132    8.898839   16.295839    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163098    1.270382   20.070256    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121549    2.140168   18.982958    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846399    2.157966   20.654655    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819328    4.267588   19.863934    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922550    4.096843   18.730454    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613936    3.585494   20.053849    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948077    4.653650   18.956166    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406434    1.327802   20.599359    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407875    3.026299   20.436290    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473474    5.921972   20.731736    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803616    6.688508   20.956469    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802765    8.854236   20.044929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997607    8.896973   19.000691    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677248    7.968207   20.414564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007563    8.638807   18.976585    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702122    5.756154   20.373510    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620197    7.324411   20.536101    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301910    2.128264   19.967912    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830971    4.199487   19.727495    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108267    8.834784   19.949848    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853551    2.205237   20.973701    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098666    6.785414   21.066494    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827113    8.901603   19.985003    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123659    4.448297   19.918288    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126421    6.524935   20.841394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:05  -6.34   +inf  -266.918042    2             
iter:   2  12:52:08  -6.98  -4.57  -266.917973    2             
iter:   3  12:53:11  -8.00  -4.47  -266.917973    2             

Converged after 3 iterations.

Dipole moment: (22.844043, 9.466588, 0.116148) |e|*Ang

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

Kinetic:       -620.085945
Potential:     +464.669244
External:        +0.000000
XC:            -122.177596
Entropy (-ST):   -0.553697
Local:          +10.953171
--------------------------
Free energy:   -267.194822
Extrapolated:  -266.917973

Fermi level: -2.22711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47172    0.23007
  0   295     -2.43866    0.22310
  0   296     -2.41464    0.21677
  0   297     -2.26522    0.14854

  1   294     -2.52630    0.23805
  1   295     -2.51171    0.23628
  1   296     -2.46430    0.22866
  1   297     -2.36439    0.19946


No gap

Forces in eV/Ang:
  0 Cu    0.00027   -0.00195    0.03935
  1 Cu    0.00332    0.00133    0.04050
  2 Cu    0.00020   -0.00121    0.04030
  3 Cu   -0.00022    0.00235    0.04221
  4 Cu    0.00879   -0.00246   -0.01502
  5 Cu    0.00769    0.00232   -0.00838
  6 Cu    0.00532   -0.00348   -0.01358
  7 Cu    0.00258   -0.00310    0.00267
  8 Cu   -0.00295   -0.00056    0.00067
  9 Cu   -0.00210    0.00050   -0.00113
 10 Cu   -0.00040   -0.00088    0.00065
 11 Cu   -0.00006   -0.00017   -0.00199
 12 Cu   -0.00181    0.00119   -0.00413
 13 Cu   -0.00199   -0.00143   -0.00381
 14 Cu   -0.00193    0.00329   -0.01633
 15 Cu   -0.00410   -0.00264   -0.00982
 16 Cu    0.00055    0.00004    0.04346
 17 Cu    0.00215    0.00187    0.03604
 18 Cu   -0.00017    0.00380    0.03803
 19 Cu   -0.00219    0.00229    0.04196
 20 Cu    0.00262   -0.00974    0.00084
 21 Cu    0.00941    0.00297    0.00255
 22 Cu   -0.00281    0.00494   -0.00083
 23 Cu   -0.00089    0.00238   -0.00186
 24 Cu   -0.00026    0.00065    0.00260
 25 Cu   -0.00059    0.00071    0.00107
 26 Cu   -0.00143   -0.00033    0.00363
 27 Cu   -0.00198    0.00094   -0.00261
 28 Cu   -0.00131   -0.00072   -0.00133
 29 Cu   -0.00162    0.00216   -0.00311
 30 Cu    0.00057    0.00125    0.04325
 31 Cu   -0.00194    0.00114    0.03970
 32 Cu    0.00403   -0.00119    0.00236
 33 Cu   -0.00066   -0.00217   -0.02695
 34 Cu   -0.00026   -0.00081    0.00134
 35 Cu   -0.00152    0.00029   -0.00055
 36 Cu   -0.00351    0.00119   -0.00874
 37 Cu   -0.00219   -0.00092   -0.00216
 38 Cu    0.00054    0.00296    0.04107
 39 Cu    0.00089    0.00164    0.04337
 40 Cu   -0.00148    0.00025   -0.00828
 41 Cu    0.01189    0.00077   -0.00967
 42 Cu    0.00581    0.00139   -0.01185
 43 Cu   -0.00149    0.00075    0.00105
 44 Cu   -0.00068    0.00085    0.00263
 45 Cu   -0.00139   -0.00079   -0.00005
 46 Cu   -0.00255    0.00103   -0.00391
 47 Cu   -0.00303   -0.00163   -0.00179
 48 H    -0.02563    0.00802    0.00181
 49 H    -0.00769    0.01389   -0.01176
 50 H     0.01455   -0.02163   -0.02335
 51 H     0.00150   -0.00643    0.00877
 52 H     0.05593    0.01947    0.06241
 53 H    -0.01238    0.00754   -0.00469
 54 H    -0.00248   -0.00321   -0.01275
 55 H    -0.00099   -0.02609   -0.01405
 56 H     0.02722   -0.05858    0.08505
 57 H     0.00424    0.00935   -0.01162
 58 H     0.00459    0.00844   -0.00401
 59 H    -0.00168    0.03552    0.00107
 60 H    -0.00070    0.02249    0.00225
 61 H     0.00809    0.02374   -0.00226
 62 H     0.00579    0.03652    0.00400
 63 H     0.01622    0.05880    0.02309
 64 H    -0.02786    0.06408   -0.01573
 65 O    -0.03087    0.00644   -0.00514
 66 O     0.01040   -0.01492    0.06104
 67 O    -0.00407    0.03185    0.00682
 68 O     0.01835   -0.03953    0.02777
 69 O     0.00824    0.00090   -0.00385
 70 O    -0.00509    0.01835   -0.00311
 71 O    -0.00754    0.00343   -0.00820
 72 O    -0.00056   -0.02403   -0.00891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170838    1.481120   14.199795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453195    3.702349   14.195037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740655    1.481450   14.203018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027307    3.702416   14.200300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314335    4.438969   16.314644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029286    2.220407   16.324511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742398    4.442182   16.290670    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460026    2.220962   16.313157    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738619    5.931663   14.199208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026744    8.156734   14.202264    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309698    5.928482   14.207099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592630    8.156714   14.201456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602016    6.670195   16.307080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313300    8.901228   16.314140    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026090    6.671561   16.304246    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308236    1.479001   14.202438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593812    3.703825   14.198514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172766    4.443024   16.297617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598748    2.218565   16.307431    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169921    5.931036   14.199243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454492    8.156349   14.196908    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742446    8.897906   16.298767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456062    6.671547   16.307914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173140    8.898850   16.295816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163118    1.270377   20.070258    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121574    2.140197   18.982972    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846412    2.157885   20.654643    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819342    4.267477   19.863893    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922556    4.096684   18.730383    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613925    3.585509   20.053859    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948054    4.653686   18.956201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406472    1.327711   20.599338    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407825    3.026237   20.436258    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473435    5.921965   20.731765    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803542    6.688459   20.956459    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802751    8.854205   20.044929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997610    8.896901   19.000703    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677213    7.968192   20.414563    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007555    8.638797   18.976585    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702080    5.756022   20.373373    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620240    7.324223   20.536171    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301943    2.128268   19.967927    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830961    4.199201   19.727450    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108246    8.834764   19.949854    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853566    2.205117   20.973677    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098563    6.785409   21.066506    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827095    8.901429   19.985019    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123648    4.448312   19.918314    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126271    6.525259   20.841381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:56:59  -5.23   +inf  -266.920024    3             
iter:   2  12:58:02  -5.29  -3.62  -266.918936    2             
iter:   3  12:59:05  -5.98  -3.78  -266.918097    2             
iter:   4  13:00:09  -6.03  -4.34  -266.917926    2             
iter:   5  13:01:12  -7.67  -4.93  -266.917912    2             

Converged after 5 iterations.

Dipole moment: (22.849136, 9.485102, 0.115512) |e|*Ang

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

Kinetic:       -620.408410
Potential:     +464.961088
External:        +0.000000
XC:            -122.146519
Entropy (-ST):   -0.553645
Local:          +10.952752
--------------------------
Free energy:   -267.194735
Extrapolated:  -266.917912

Fermi level: -2.22741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47193    0.23005
  0   295     -2.43891    0.22309
  0   296     -2.41489    0.21675
  0   297     -2.26545    0.14849

  1   294     -2.52657    0.23805
  1   295     -2.51205    0.23628
  1   296     -2.46458    0.22866
  1   297     -2.36461    0.19943


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00160    0.04092
  1 Cu    0.00299    0.00113    0.04175
  2 Cu    0.00002   -0.00164    0.04201
  3 Cu    0.00067    0.00244    0.04385
  4 Cu    0.00879   -0.00292   -0.01512
  5 Cu    0.00798    0.00220   -0.00802
  6 Cu    0.00466   -0.00403   -0.01353
  7 Cu    0.00242   -0.00297    0.00253
  8 Cu   -0.00260   -0.00059    0.00068
  9 Cu   -0.00190    0.00009   -0.00077
 10 Cu   -0.00055   -0.00058    0.00051
 11 Cu   -0.00019   -0.00067   -0.00102
 12 Cu   -0.00216    0.00064    0.00176
 13 Cu   -0.00176   -0.00008    0.00049
 14 Cu   -0.00106    0.00295   -0.01078
 15 Cu   -0.00410   -0.00214   -0.00564
 16 Cu    0.00040    0.00011    0.04415
 17 Cu    0.00215    0.00208    0.03726
 18 Cu   -0.00010    0.00341    0.03924
 19 Cu   -0.00176    0.00249    0.04297
 20 Cu    0.00316   -0.00915    0.00050
 21 Cu    0.00917    0.00277    0.00243
 22 Cu   -0.00230    0.00554   -0.00095
 23 Cu   -0.00114    0.00235   -0.00153
 24 Cu   -0.00055    0.00088    0.00229
 25 Cu   -0.00059    0.00056    0.00150
 26 Cu   -0.00102   -0.00014    0.00285
 27 Cu   -0.00202   -0.00041    0.00158
 28 Cu   -0.00123    0.00033    0.00173
 29 Cu   -0.00169    0.00040    0.00075
 30 Cu    0.00032    0.00105    0.04470
 31 Cu   -0.00249    0.00094    0.04106
 32 Cu    0.00392   -0.00184    0.00253
 33 Cu    0.00001   -0.00230   -0.02654
 34 Cu   -0.00045   -0.00049    0.00151
 35 Cu   -0.00158   -0.00004    0.00047
 36 Cu   -0.00396    0.00062   -0.00319
 37 Cu   -0.00246    0.00023    0.00276
 38 Cu    0.00061    0.00345    0.04217
 39 Cu    0.00045    0.00165    0.04489
 40 Cu   -0.00169    0.00048   -0.00825
 41 Cu    0.01155    0.00134   -0.00950
 42 Cu    0.00553    0.00141   -0.01180
 43 Cu   -0.00125    0.00094    0.00093
 44 Cu   -0.00080    0.00101    0.00223
 45 Cu   -0.00191    0.00004    0.00306
 46 Cu   -0.00246    0.00019   -0.00013
 47 Cu   -0.00255   -0.00096    0.00190
 48 H    -0.02555    0.00829    0.00148
 49 H    -0.00759    0.01415   -0.01154
 50 H     0.01441   -0.02103   -0.02356
 51 H     0.00077   -0.00623    0.00884
 52 H     0.05624    0.01956    0.06247
 53 H    -0.01258    0.00746   -0.00489
 54 H    -0.00258   -0.00328   -0.01286
 55 H    -0.00156   -0.02642   -0.01458
 56 H     0.02822   -0.05971    0.08550
 57 H     0.00394    0.00984   -0.01149
 58 H     0.00435    0.00794   -0.00428
 59 H    -0.00162    0.03581    0.00053
 60 H    -0.00134    0.02287    0.00273
 61 H     0.00830    0.02404   -0.00272
 62 H     0.00593    0.03665    0.00432
 63 H     0.02324    0.06925    0.03075
 64 H    -0.04162    0.08248   -0.02477
 65 O    -0.03162    0.00776   -0.00735
 66 O     0.01363   -0.01000    0.05943
 67 O    -0.00328    0.03182    0.00498
 68 O     0.01775   -0.03498    0.02694
 69 O     0.00990   -0.00271   -0.00527
 70 O    -0.00636    0.02178   -0.00665
 71 O    -0.00725    0.00395   -0.00963
 72 O     0.00856   -0.09831   -0.01255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170847    1.481134   14.199805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453197    3.702365   14.195038    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740662    1.481459   14.203021    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027312    3.702428   14.200296    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314351    4.439005   16.314618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029302    2.220426   16.324500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742404    4.442209   16.290661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460030    2.220982   16.313146    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738623    5.931673   14.199212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026753    8.156748   14.202267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309708    5.928498   14.207099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592640    8.156722   14.201466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602025    6.670219   16.307062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313317    8.901243   16.314114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026102    6.671586   16.304224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308244    1.479012   14.202444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593819    3.703839   14.198512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172759    4.443059   16.297582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598758    2.218585   16.307414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169926    5.931050   14.199246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454503    8.156359   14.196913    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742457    8.897920   16.298752    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456065    6.671572   16.307887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173149    8.898864   16.295790    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163143    1.270370   20.070261    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121605    2.140233   18.982990    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846427    2.157783   20.654627    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819353    4.267339   19.863841    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922566    4.096483   18.730292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613911    3.585525   20.053872    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948024    4.653732   18.956243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406515    1.327591   20.599310    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407768    3.026151   20.436224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473384    5.921964   20.731804    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803445    6.688401   20.956446    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802736    8.854167   20.044927    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997612    8.896812   19.000725    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677170    7.968176   20.414561    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007546    8.638786   18.976586    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702087    5.755974   20.373272    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620195    7.324141   20.536197    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301983    2.128277   19.967943    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830959    4.198851   19.727403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108219    8.834738   19.949860    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853585    2.204976   20.973647    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098444    6.785387   21.066518    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827068    8.901224   19.985025    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123635    4.448333   19.918346    ( 0.0000,  0.0000,  0.0000)
  72 O      5.126123    6.525336   20.841350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:55  -6.31   +inf  -266.918126    2             
iter:   2  13:03:58  -6.17  -4.12  -266.917927    2             
iter:   3  13:05:01  -7.08  -4.14  -266.917859    2             
iter:   4  13:06:04  -7.11  -4.96  -266.917876    2             
iter:   5  13:07:07  -8.62  -5.36  -266.917873    2             

Converged after 5 iterations.

Dipole moment: (22.854605, 9.505637, 0.115392) |e|*Ang

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

Kinetic:       -620.341858
Potential:     +464.902932
External:        +0.000000
XC:            -122.154628
Entropy (-ST):   -0.553650
Local:          +10.952506
--------------------------
Free energy:   -267.194698
Extrapolated:  -266.917873

Fermi level: -2.22753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47204    0.23005
  0   295     -2.43902    0.22309
  0   296     -2.41500    0.21675
  0   297     -2.26557    0.14849

  1   294     -2.52668    0.23805
  1   295     -2.51217    0.23628
  1   296     -2.46469    0.22866
  1   297     -2.36473    0.19942


No gap

Forces in eV/Ang:
  0 Cu    0.00070   -0.00162    0.04071
  1 Cu    0.00301    0.00114    0.04159
  2 Cu    0.00004   -0.00159    0.04185
  3 Cu    0.00062    0.00246    0.04368
  4 Cu    0.00879   -0.00290   -0.01518
  5 Cu    0.00797    0.00220   -0.00809
  6 Cu    0.00470   -0.00400   -0.01354
  7 Cu    0.00243   -0.00296    0.00251
  8 Cu   -0.00267   -0.00060    0.00033
  9 Cu   -0.00199    0.00010   -0.00110
 10 Cu   -0.00054   -0.00063    0.00029
 11 Cu   -0.00010   -0.00064   -0.00138
 12 Cu   -0.00213    0.00068    0.00079
 13 Cu   -0.00183   -0.00050    0.00020
 14 Cu   -0.00129    0.00296   -0.01146
 15 Cu   -0.00403   -0.00225   -0.00594
 16 Cu    0.00040    0.00010    0.04402
 17 Cu    0.00213    0.00206    0.03715
 18 Cu   -0.00009    0.00344    0.03905
 19 Cu   -0.00179    0.00246    0.04281
 20 Cu    0.00315   -0.00918    0.00051
 21 Cu    0.00922    0.00281    0.00240
 22 Cu   -0.00232    0.00551   -0.00095
 23 Cu   -0.00112    0.00244   -0.00181
 24 Cu   -0.00054    0.00081    0.00211
 25 Cu   -0.00054    0.00056    0.00120
 26 Cu   -0.00106   -0.00020    0.00269
 27 Cu   -0.00209    0.00002    0.00126
 28 Cu   -0.00146   -0.00001    0.00209
 29 Cu   -0.00171    0.00108    0.00086
 30 Cu    0.00031    0.00108    0.04449
 31 Cu   -0.00248    0.00098    0.04092
 32 Cu    0.00393   -0.00177    0.00250
 33 Cu   -0.00002   -0.00228   -0.02655
 34 Cu   -0.00040   -0.00051    0.00119
 35 Cu   -0.00160   -0.00001    0.00006
 36 Cu   -0.00376    0.00068   -0.00394
 37 Cu   -0.00247   -0.00010    0.00214
 38 Cu    0.00060    0.00343    0.04203
 39 Cu    0.00052    0.00163    0.04473
 40 Cu   -0.00167    0.00047   -0.00823
 41 Cu    0.01158    0.00134   -0.00948
 42 Cu    0.00555    0.00143   -0.01187
 43 Cu   -0.00133    0.00094    0.00067
 44 Cu   -0.00082    0.00096    0.00200
 45 Cu   -0.00163   -0.00028    0.00324
 46 Cu   -0.00236    0.00045   -0.00017
 47 Cu   -0.00266   -0.00116    0.00180
 48 H    -0.02559    0.00820    0.00157
 49 H    -0.00755    0.01398   -0.01148
 50 H     0.01449   -0.02124   -0.02351
 51 H     0.00077   -0.00667    0.00895
 52 H     0.05606    0.01909    0.06357
 53 H    -0.01250    0.00739   -0.00470
 54 H    -0.00253   -0.00320   -0.01279
 55 H    -0.00161   -0.02704   -0.01443
 56 H     0.02847   -0.06059    0.08555
 57 H     0.00386    0.00988   -0.01132
 58 H     0.00366    0.00840   -0.00418
 59 H    -0.00200    0.03535    0.00065
 60 H    -0.00127    0.02245    0.00243
 61 H     0.00808    0.02422   -0.00264
 62 H     0.00580    0.03654    0.00439
 63 H     0.02481    0.07282    0.03294
 64 H    -0.04627    0.08871   -0.02769
 65 O    -0.03151    0.00719   -0.00716
 66 O     0.01253   -0.01195    0.05897
 67 O    -0.00400    0.03157    0.00545
 68 O     0.01762   -0.03533    0.02710
 69 O     0.01086   -0.00198   -0.00498
 70 O    -0.00500    0.02117   -0.00598
 71 O    -0.00673    0.00384   -0.00942
 72 O     0.01394   -0.11562   -0.01101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170857    1.481151   14.199816    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453201    3.702384   14.195039    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740671    1.481471   14.203024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027319    3.702442   14.200292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314370    4.439049   16.314587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029320    2.220449   16.324488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742412    4.442242   16.290651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460036    2.221006   16.313133    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738629    5.931686   14.199216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026764    8.156764   14.202271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309720    5.928517   14.207099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592652    8.156734   14.201477    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602035    6.670249   16.307040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313337    8.901262   16.314083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026117    6.671617   16.304197    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308253    1.479026   14.202451    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593828    3.703857   14.198510    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172752    4.443101   16.297540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598771    2.218610   16.307394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169933    5.931068   14.199248    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454516    8.156371   14.196919    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742471    8.897938   16.298735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456069    6.671603   16.307855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173161    8.898882   16.295759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163173    1.270360   20.070264    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121643    2.140277   18.983013    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846447    2.157655   20.654606    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819363    4.267165   19.863778    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922582    4.096231   18.730183    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613892    3.585544   20.053889    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947986    4.653790   18.956293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406566    1.327433   20.599274    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407702    3.026032   20.436189    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473317    5.921971   20.731856    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803317    6.688333   20.956429    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802720    8.854119   20.044925    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997613    8.896700   19.000758    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677116    7.968160   20.414558    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007534    8.638774   18.976589    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702159    5.756035   20.373219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620032    7.324199   20.536165    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302029    2.128290   19.967958    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830962    4.198418   19.727351    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108183    8.834707   19.949865    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853609    2.204809   20.973612    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098310    6.785347   21.066528    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827032    8.900979   19.985021    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123622    4.448362   19.918385    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125990    6.525078   20.841298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -6.22   +inf  -266.918222    2             
iter:   2  13:09:52  -6.08  -4.05  -266.917988    2             
iter:   3  13:10:55  -6.93  -4.12  -266.917899    2             
iter:   4  13:11:59  -7.12  -5.04  -266.917902    2             
iter:   5  13:13:02  -8.14  -5.27  -266.917900    2             

Converged after 5 iterations.

Dipole moment: (22.860840, 9.530813, 0.115694) |e|*Ang

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

Kinetic:       -620.342564
Potential:     +464.905349
External:        +0.000000
XC:            -122.155941
Entropy (-ST):   -0.553654
Local:          +10.952082
--------------------------
Free energy:   -267.194727
Extrapolated:  -266.917900

Fermi level: -2.22746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47197    0.23005
  0   295     -2.43894    0.22308
  0   296     -2.41492    0.21675
  0   297     -2.26548    0.14848

  1   294     -2.52660    0.23805
  1   295     -2.51209    0.23628
  1   296     -2.46461    0.22866
  1   297     -2.36461    0.19941


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00174    0.04015
  1 Cu    0.00308    0.00113    0.04113
  2 Cu    0.00008   -0.00155    0.04122
  3 Cu    0.00040    0.00236    0.04311
  4 Cu    0.00878   -0.00278   -0.01520
  5 Cu    0.00788    0.00222   -0.00828
  6 Cu    0.00483   -0.00390   -0.01364
  7 Cu    0.00249   -0.00301    0.00244
  8 Cu   -0.00268   -0.00058    0.00015
  9 Cu   -0.00181    0.00003   -0.00121
 10 Cu   -0.00052   -0.00055    0.00029
 11 Cu   -0.00022   -0.00060   -0.00154
 12 Cu   -0.00234    0.00049    0.00059
 13 Cu   -0.00197   -0.00056   -0.00022
 14 Cu   -0.00133    0.00288   -0.01179
 15 Cu   -0.00396   -0.00232   -0.00625
 16 Cu    0.00044    0.00012    0.04364
 17 Cu    0.00215    0.00209    0.03663
 18 Cu   -0.00012    0.00355    0.03862
 19 Cu   -0.00189    0.00248    0.04237
 20 Cu    0.00304   -0.00924    0.00040
 21 Cu    0.00922    0.00290    0.00234
 22 Cu   -0.00243    0.00545   -0.00113
 23 Cu   -0.00096    0.00236   -0.00205
 24 Cu   -0.00052    0.00079    0.00191
 25 Cu   -0.00080    0.00055    0.00088
 26 Cu   -0.00121   -0.00006    0.00243
 27 Cu   -0.00207    0.00011    0.00106
 28 Cu   -0.00149    0.00014    0.00174
 29 Cu   -0.00185    0.00101    0.00035
 30 Cu    0.00041    0.00107    0.04399
 31 Cu   -0.00233    0.00093    0.04038
 32 Cu    0.00398   -0.00168    0.00234
 33 Cu   -0.00013   -0.00230   -0.02676
 34 Cu   -0.00045   -0.00054    0.00102
 35 Cu   -0.00166   -0.00013   -0.00027
 36 Cu   -0.00350    0.00047   -0.00396
 37 Cu   -0.00243   -0.00023    0.00198
 38 Cu    0.00059    0.00335    0.04154
 39 Cu    0.00059    0.00170    0.04417
 40 Cu   -0.00163    0.00051   -0.00846
 41 Cu    0.01167    0.00123   -0.00967
 42 Cu    0.00567    0.00146   -0.01200
 43 Cu   -0.00124    0.00089    0.00036
 44 Cu   -0.00073    0.00104    0.00183
 45 Cu   -0.00168   -0.00008    0.00278
 46 Cu   -0.00225    0.00043   -0.00041
 47 Cu   -0.00263   -0.00098    0.00169
 48 H    -0.02571    0.00850    0.00141
 49 H    -0.00751    0.01398   -0.01167
 50 H     0.01443   -0.02102   -0.02355
 51 H     0.00107   -0.00706    0.00895
 52 H     0.05598    0.01872    0.06493
 53 H    -0.01236    0.00762   -0.00470
 54 H    -0.00251   -0.00316   -0.01273
 55 H    -0.00143   -0.02672   -0.01414
 56 H     0.02882   -0.06113    0.08537
 57 H     0.00406    0.00884   -0.01164
 58 H     0.00384    0.00791   -0.00424
 59 H    -0.00297    0.03497    0.00051
 60 H    -0.00129    0.02223    0.00105
 61 H     0.00799    0.02427   -0.00273
 62 H     0.00572    0.03646    0.00420
 63 H     0.01974    0.06244    0.02722
 64 H    -0.04227    0.08022   -0.02554
 65 O    -0.03151    0.00710   -0.00710
 66 O     0.01215   -0.01131    0.05759
 67 O    -0.00374    0.03162    0.00559
 68 O     0.01712   -0.03468    0.02693
 69 O     0.01067   -0.00121   -0.00489
 70 O    -0.00368    0.02141   -0.00493
 71 O    -0.00650    0.00369   -0.00945
 72 O     0.01691   -0.11493   -0.00850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170869    1.481173   14.199828    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453205    3.702408   14.195040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740681    1.481486   14.203027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027326    3.702461   14.200286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314392    4.439102   16.314549    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029342    2.220478   16.324473    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742420    4.442282   16.290637    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460043    2.221037   16.313118    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738636    5.931702   14.199219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026778    8.156783   14.202275    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309734    5.928541   14.207097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592667    8.156748   14.201490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602047    6.670288   16.307014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313361    8.901287   16.314046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026134    6.671656   16.304165    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308264    1.479044   14.202459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593838    3.703878   14.198505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172744    4.443153   16.297489    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598787    2.218640   16.307371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169941    5.931089   14.199250    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454533    8.156386   14.196925    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742488    8.897961   16.298714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456074    6.671641   16.307817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173175    8.898905   16.295723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163209    1.270349   20.070268    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121691    2.140333   18.983043    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846473    2.157496   20.654579    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819371    4.266947   19.863700    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922607    4.095916   18.730056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613868    3.585566   20.053910    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947939    4.653861   18.956354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406626    1.327231   20.599227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407628    3.025870   20.436153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473232    5.921983   20.731922    ( 0.0000,  0.0000,  0.0000)
  58 H      6.803153    6.688252   20.956408    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802700    8.854062   20.044921    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997612    8.896563   19.000802    ( 0.0000,  0.0000,  0.0000)
  61 H      0.677050    7.968145   20.414552    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007520    8.638761   18.976595    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702294    5.756202   20.373208    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619738    7.324406   20.536067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302083    2.128309   19.967974    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830972    4.197886   19.727292    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108136    8.834669   19.949871    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853638    2.204611   20.973569    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098157    6.785288   21.066539    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826988    8.900689   19.985009    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123609    4.448400   19.918433    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125884    6.524417   20.841229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:55  -5.72   +inf  -266.918961    2             
iter:   2  13:15:58  -5.54  -3.78  -266.918406    2             
iter:   3  13:17:01  -6.39  -3.85  -266.917979    2             
iter:   4  13:18:04  -6.56  -4.83  -266.917976    2             
iter:   5  13:19:07  -7.62  -5.03  -266.917972    2             

Converged after 5 iterations.

Dipole moment: (22.867910, 9.560632, 0.116126) |e|*Ang

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

Kinetic:       -620.350049
Potential:     +464.913133
External:        +0.000000
XC:            -122.155826
Entropy (-ST):   -0.553660
Local:          +10.951600
--------------------------
Free energy:   -267.194802
Extrapolated:  -266.917972

Fermi level: -2.22751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47204    0.23005
  0   295     -2.43898    0.22308
  0   296     -2.41497    0.21675
  0   297     -2.26553    0.14848

  1   294     -2.52664    0.23804
  1   295     -2.51215    0.23628
  1   296     -2.46466    0.22866
  1   297     -2.36456    0.19936


No gap

Forces in eV/Ang:
  0 Cu    0.00020   -0.00203    0.03860
  1 Cu    0.00328    0.00111    0.03987
  2 Cu    0.00019   -0.00137    0.03956
  3 Cu   -0.00020    0.00211    0.04161
  4 Cu    0.00874   -0.00249   -0.01508
  5 Cu    0.00765    0.00228   -0.00866
  6 Cu    0.00514   -0.00367   -0.01371
  7 Cu    0.00261   -0.00314    0.00242
  8 Cu   -0.00277   -0.00045   -0.00002
  9 Cu   -0.00158   -0.00005   -0.00136
 10 Cu   -0.00046   -0.00041    0.00032
 11 Cu   -0.00037   -0.00046   -0.00192
 12 Cu   -0.00258    0.00021   -0.00065
 13 Cu   -0.00225   -0.00092   -0.00120
 14 Cu   -0.00162    0.00269   -0.01295
 15 Cu   -0.00386   -0.00242   -0.00704
 16 Cu    0.00056    0.00016    0.04261
 17 Cu    0.00220    0.00216    0.03528
 18 Cu   -0.00021    0.00385    0.03743
 19 Cu   -0.00218    0.00254    0.04119
 20 Cu    0.00270   -0.00945    0.00032
 21 Cu    0.00925    0.00310    0.00233
 22 Cu   -0.00273    0.00521   -0.00133
 23 Cu   -0.00064    0.00217   -0.00246
 24 Cu   -0.00045    0.00071    0.00167
 25 Cu   -0.00125    0.00049    0.00032
 26 Cu   -0.00154    0.00015    0.00222
 27 Cu   -0.00205    0.00050    0.00029
 28 Cu   -0.00160    0.00021    0.00117
 29 Cu   -0.00209    0.00133   -0.00065
 30 Cu    0.00065    0.00108    0.04257
 31 Cu   -0.00192    0.00083    0.03897
 32 Cu    0.00410   -0.00137    0.00205
 33 Cu   -0.00039   -0.00237   -0.02709
 34 Cu   -0.00046   -0.00057    0.00077
 35 Cu   -0.00176   -0.00031   -0.00086
 36 Cu   -0.00294    0.00015   -0.00474
 37 Cu   -0.00228   -0.00065    0.00114
 38 Cu    0.00056    0.00310    0.04024
 39 Cu    0.00081    0.00187    0.04269
 40 Cu   -0.00151    0.00057   -0.00886
 41 Cu    0.01192    0.00094   -0.01000
 42 Cu    0.00596    0.00148   -0.01219
 43 Cu   -0.00114    0.00068   -0.00003
 44 Cu   -0.00053    0.00115    0.00160
 45 Cu   -0.00157    0.00007    0.00215
 46 Cu   -0.00204    0.00052   -0.00101
 47 Cu   -0.00268   -0.00073    0.00125
 48 H    -0.02593    0.00891    0.00130
 49 H    -0.00749    0.01392   -0.01206
 50 H     0.01438   -0.02090   -0.02353
 51 H     0.00195   -0.00781    0.00889
 52 H     0.05575    0.01801    0.06684
 53 H    -0.01206    0.00809   -0.00461
 54 H    -0.00244   -0.00309   -0.01248
 55 H    -0.00086   -0.02587   -0.01342
 56 H     0.02878   -0.06116    0.08475
 57 H     0.00448    0.00692   -0.01223
 58 H     0.00453    0.00703   -0.00424
 59 H    -0.00439    0.03430    0.00052
 60 H    -0.00109    0.02177   -0.00120
 61 H     0.00780    0.02414   -0.00265
 62 H     0.00555    0.03630    0.00387
 63 H     0.00733    0.03824    0.01308
 64 H    -0.02704    0.05403   -0.01638
 65 O    -0.03121    0.00647   -0.00650
 66 O     0.01023   -0.01278    0.05600
 67 O    -0.00358    0.03172    0.00625
 68 O     0.01672   -0.03591    0.02706
 69 O     0.00966    0.00147   -0.00415
 70 O    -0.00130    0.01986   -0.00227
 71 O    -0.00639    0.00329   -0.00932
 72 O     0.01567   -0.07605   -0.00378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170883    1.481201   14.199842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453212    3.702436   14.195040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740694    1.481505   14.203031    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027334    3.702483   14.200277    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314417    4.439166   16.314500    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029367    2.220511   16.324452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742429    4.442330   16.290616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460051    2.221074   16.313096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738647    5.931720   14.199220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026795    8.156807   14.202279    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309749    5.928570   14.207091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592683    8.156767   14.201504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602061    6.670336   16.306980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313390    8.901318   16.314000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026154    6.671704   16.304122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308277    1.479066   14.202467    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593849    3.703903   14.198497    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172736    4.443214   16.297425    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598806    2.218675   16.307340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169952    5.931114   14.199249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454554    8.156406   14.196931    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742509    8.897990   16.298687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456081    6.671687   16.307769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173192    8.898935   16.295679    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163249    1.270338   20.070272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121750    2.140403   18.983077    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846506    2.157300   20.654544    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819381    4.266675   19.863604    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922644    4.095525   18.729917    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613838    3.585594   20.053936    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947881    4.653948   18.956427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406699    1.326978   20.599171    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407545    3.025657   20.436118    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473128    5.921997   20.732002    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802948    6.688154   20.956381    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802670    8.853991   20.044915    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997610    8.896396   19.000849    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676969    7.968130   20.414544    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007503    8.638749   18.976603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702463    5.756412   20.373202    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619341    7.324701   20.535923    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302146    2.128333   19.967991    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830985    4.197233   19.727221    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108078    8.834625   19.949880    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853673    2.204371   20.973521    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097978    6.785214   21.066550    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826943    8.900341   19.984996    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123597    4.448447   19.918492    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125804    6.523411   20.841155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:55  -5.15   +inf  -266.921397    2             
iter:   2  13:23:58  -4.98  -3.50  -266.919845    2             
iter:   3  13:25:01  -5.81  -3.58  -266.918048    2             
iter:   4  13:26:04  -6.08  -4.57  -266.917988    2             
iter:   5  13:27:07  -7.09  -4.91  -266.917987    2             
iter:   6  13:28:10  -7.14  -4.74  -266.917992    2             
iter:   7  13:29:13  -8.52  -5.17  -266.917984    2             

Converged after 7 iterations.

Dipole moment: (22.875875, 9.596461, 0.115137) |e|*Ang

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

Kinetic:       -620.338222
Potential:     +464.902322
External:        +0.000000
XC:            -122.157219
Entropy (-ST):   -0.553645
Local:          +10.951959
--------------------------
Free energy:   -267.194806
Extrapolated:  -266.917984

Fermi level: -2.22762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47208    0.23004
  0   295     -2.43905    0.22307
  0   296     -2.41505    0.21674
  0   297     -2.26561    0.14846

  1   294     -2.52673    0.23804
  1   295     -2.51226    0.23628
  1   296     -2.46475    0.22865
  1   297     -2.36481    0.19942


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00163    0.04121
  1 Cu    0.00301    0.00111    0.04197
  2 Cu    0.00005   -0.00158    0.04239
  3 Cu    0.00065    0.00242    0.04414
  4 Cu    0.00879   -0.00297   -0.01498
  5 Cu    0.00793    0.00222   -0.00787
  6 Cu    0.00472   -0.00407   -0.01347
  7 Cu    0.00246   -0.00292    0.00267
  8 Cu   -0.00260   -0.00063   -0.00016
  9 Cu   -0.00172   -0.00012   -0.00109
 10 Cu   -0.00056   -0.00044    0.00019
 11 Cu   -0.00022   -0.00073   -0.00119
 12 Cu   -0.00244    0.00028    0.00209
 13 Cu   -0.00196   -0.00041    0.00124
 14 Cu   -0.00127    0.00288   -0.01034
 15 Cu   -0.00387   -0.00216   -0.00475
 16 Cu    0.00038    0.00008    0.04440
 17 Cu    0.00212    0.00208    0.03754
 18 Cu   -0.00006    0.00343    0.03941
 19 Cu   -0.00180    0.00247    0.04326
 20 Cu    0.00321   -0.00902    0.00059
 21 Cu    0.00922    0.00289    0.00237
 22 Cu   -0.00230    0.00559   -0.00099
 23 Cu   -0.00102    0.00235   -0.00201
 24 Cu   -0.00063    0.00090    0.00166
 25 Cu   -0.00074    0.00045    0.00086
 26 Cu   -0.00101    0.00002    0.00192
 27 Cu   -0.00210    0.00003    0.00311
 28 Cu   -0.00169    0.00025    0.00414
 29 Cu   -0.00191    0.00099    0.00262
 30 Cu    0.00026    0.00110    0.04503
 31 Cu   -0.00250    0.00096    0.04139
 32 Cu    0.00399   -0.00176    0.00272
 33 Cu    0.00000   -0.00240   -0.02648
 34 Cu   -0.00047   -0.00039    0.00087
 35 Cu   -0.00173   -0.00022   -0.00012
 36 Cu   -0.00337    0.00030   -0.00198
 37 Cu   -0.00249    0.00004    0.00374
 38 Cu    0.00060    0.00344    0.04250
 39 Cu    0.00055    0.00166    0.04521
 40 Cu   -0.00164    0.00065   -0.00809
 41 Cu    0.01158    0.00144   -0.00942
 42 Cu    0.00560    0.00153   -0.01179
 43 Cu   -0.00122    0.00098    0.00019
 44 Cu   -0.00085    0.00117    0.00137
 45 Cu   -0.00161    0.00003    0.00498
 46 Cu   -0.00210    0.00031    0.00173
 47 Cu   -0.00249   -0.00086    0.00380
 48 H    -0.02641    0.00949    0.00113
 49 H    -0.00763    0.01362   -0.01262
 50 H     0.01426   -0.02044   -0.02346
 51 H     0.00279   -0.00779    0.00875
 52 H     0.05542    0.01840    0.06886
 53 H    -0.01147    0.00875   -0.00472
 54 H    -0.00216   -0.00330   -0.01235
 55 H    -0.00015   -0.02442   -0.01224
 56 H     0.02894   -0.06112    0.08410
 57 H     0.00530    0.00447   -0.01338
 58 H     0.00588    0.00658   -0.00426
 59 H    -0.00571    0.03359    0.00068
 60 H    -0.00071    0.02160   -0.00375
 61 H     0.00758    0.02373   -0.00236
 62 H     0.00540    0.03611    0.00349
 63 H    -0.01212    0.00400   -0.00829
 64 H    -0.00079    0.01381   -0.00041
 65 O    -0.03141    0.00451   -0.00590
 66 O     0.00807   -0.00580    0.05029
 67 O    -0.00231    0.03207    0.00629
 68 O     0.01555   -0.03623    0.02680
 69 O     0.00611    0.00825   -0.00358
 70 O     0.00112    0.02231    0.00131
 71 O    -0.00556    0.00141   -0.01042
 72 O     0.00759    0.02965    0.00506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170900    1.481234   14.199858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453221    3.702470   14.195040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740709    1.481530   14.203037    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027343    3.702510   14.200267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314445    4.439241   16.314448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029396    2.220553   16.324434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742440    4.442389   16.290596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460062    2.221119   16.313076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738659    5.931743   14.199222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026815    8.156837   14.202281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309766    5.928604   14.207083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592702    8.156791   14.201517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602079    6.670396   16.306948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313424    8.901357   16.313954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026176    6.671763   16.304079    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308293    1.479093   14.202477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593862    3.703933   14.198486    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172729    4.443287   16.297356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598829    2.218719   16.307310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169964    5.931146   14.199246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454579    8.156431   14.196936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742535    8.898027   16.298664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456090    6.671743   16.307721    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173212    8.898973   16.295634    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163295    1.270328   20.070276    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121822    2.140486   18.983115    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846545    2.157063   20.654503    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819395    4.266336   19.863483    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922691    4.095038   18.729762    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613806    3.585632   20.053968    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947811    4.654055   18.956516    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406791    1.326671   20.599110    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407450    3.025385   20.436073    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473003    5.922002   20.732096    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802699    6.688031   20.956348    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802623    8.853899   20.044909    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997609    8.896187   19.000893    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676867    7.968112   20.414534    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007480    8.638732   18.976611    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702595    5.756540   20.373114    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618921    7.324941   20.535785    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302221    2.128355   19.968013    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830990    4.196457   19.727106    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108010    8.834573   19.949893    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853708    2.204082   20.973462    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097752    6.785150   21.066567    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826906    8.899929   19.984995    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123589    4.448498   19.918559    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125724    6.522404   20.841110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:54  -6.22   +inf  -266.917924    3             
iter:   2  13:31:57  -7.25  -4.45  -266.917877    2             
iter:   3  13:33:00  -7.76  -4.55  -266.917890    2             

Converged after 3 iterations.

Dipole moment: (22.886371, 9.639437, 0.115475) |e|*Ang

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

Kinetic:       -620.229801
Potential:     +464.807533
External:        +0.000000
XC:            -122.167521
Entropy (-ST):   -0.553668
Local:          +10.948733
--------------------------
Free energy:   -267.194724
Extrapolated:  -266.917890

Fermi level: -2.22658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47110    0.23005
  0   295     -2.43806    0.22308
  0   296     -2.41404    0.21675
  0   297     -2.26461    0.14848

  1   294     -2.52570    0.23804
  1   295     -2.51112    0.23627
  1   296     -2.46372    0.22865
  1   297     -2.36410    0.19955


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00133    0.04309
  1 Cu    0.00269    0.00121    0.04369
  2 Cu   -0.00013   -0.00196    0.04420
  3 Cu    0.00143    0.00286    0.04601
  4 Cu    0.00880   -0.00296   -0.01456
  5 Cu    0.00834    0.00213   -0.00666
  6 Cu    0.00426   -0.00406   -0.01256
  7 Cu    0.00231   -0.00280    0.00350
  8 Cu   -0.00279   -0.00125    0.00086
  9 Cu   -0.00234    0.00000   -0.00029
 10 Cu   -0.00077   -0.00101    0.00087
 11 Cu    0.00017   -0.00075    0.00014
 12 Cu   -0.00255    0.00028    0.00113
 13 Cu   -0.00190    0.00034   -0.00069
 14 Cu   -0.00048    0.00254   -0.01146
 15 Cu   -0.00388   -0.00226   -0.00715
 16 Cu    0.00033    0.00020    0.04584
 17 Cu    0.00213    0.00194    0.03925
 18 Cu   -0.00006    0.00314    0.04115
 19 Cu   -0.00135    0.00239    0.04476
 20 Cu    0.00372   -0.00900    0.00161
 21 Cu    0.00921    0.00265    0.00348
 22 Cu   -0.00180    0.00601    0.00033
 23 Cu   -0.00150    0.00287   -0.00071
 24 Cu   -0.00073    0.00036    0.00294
 25 Cu   -0.00010    0.00053    0.00276
 26 Cu   -0.00086   -0.00074    0.00330
 27 Cu   -0.00232   -0.00107   -0.00094
 28 Cu   -0.00156   -0.00015   -0.00079
 29 Cu   -0.00145   -0.00029   -0.00097
 30 Cu    0.00006    0.00089    0.04668
 31 Cu   -0.00297    0.00113    0.04315
 32 Cu    0.00376   -0.00224    0.00392
 33 Cu    0.00046   -0.00183   -0.02514
 34 Cu   -0.00041   -0.00082    0.00196
 35 Cu   -0.00168    0.00016    0.00158
 36 Cu   -0.00418    0.00030   -0.00473
 37 Cu   -0.00291    0.00041    0.00041
 38 Cu    0.00065    0.00391    0.04419
 39 Cu    0.00007    0.00138    0.04711
 40 Cu   -0.00189    0.00020   -0.00678
 41 Cu    0.01136    0.00157   -0.00799
 42 Cu    0.00514    0.00147   -0.01061
 43 Cu   -0.00166    0.00121    0.00163
 44 Cu   -0.00138    0.00044    0.00282
 45 Cu   -0.00218   -0.00042   -0.00005
 46 Cu   -0.00263   -0.00007   -0.00237
 47 Cu   -0.00258   -0.00159   -0.00059
 48 H    -0.02591    0.01010    0.00085
 49 H    -0.00719    0.01487   -0.01320
 50 H     0.01428   -0.02035   -0.02400
 51 H     0.00611   -0.01203    0.00829
 52 H     0.05577    0.01322    0.07075
 53 H    -0.01191    0.00938   -0.00434
 54 H    -0.00303   -0.00231   -0.01184
 55 H     0.00085   -0.02288   -0.01208
 56 H     0.02710   -0.05857    0.08088
 57 H     0.00453    0.00214   -0.01324
 58 H     0.00678    0.00178   -0.00457
 59 H    -0.00744    0.03234   -0.00007
 60 H    -0.00109    0.01991   -0.00650
 61 H     0.00741    0.02361   -0.00285
 62 H     0.00516    0.03585    0.00305
 63 H    -0.02373   -0.02968   -0.02510
 64 H     0.01630   -0.02432    0.00986
 65 O    -0.02959    0.00955   -0.00779
 66 O     0.00856   -0.03756    0.05924
 67 O    -0.00300    0.03207    0.00587
 68 O     0.01786   -0.04215    0.02714
 69 O     0.01011   -0.00128   -0.00196
 70 O     0.00202    0.00789   -0.00081
 71 O    -0.01156    0.00584   -0.00920
 72 O     0.01042   -0.00963    0.00226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170918    1.481271   14.199879    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453228    3.702510   14.195044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740726    1.481557   14.203046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027356    3.702542   14.200261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314475    4.439331   16.314388    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029429    2.220608   16.324410    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742456    4.442459   16.290568    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460073    2.221173   16.313046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738672    5.931773   14.199229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026837    8.156871   14.202290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309788    5.928646   14.207082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592726    8.156818   14.201538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602097    6.670462   16.306900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313463    8.901403   16.313887    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026204    6.671829   16.304021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308312    1.479124   14.202492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593875    3.703969   14.198480    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172715    4.443374   16.297268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598852    2.218775   16.307268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169977    5.931185   14.199248    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454605    8.156459   14.196948    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742562    8.898071   16.298622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456098    6.671808   16.307653    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173236    8.899016   16.295571    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163335    1.270328   20.070279    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121906    2.140597   18.983150    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846598    2.156770   20.654441    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819431    4.265899   19.863336    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922779    4.094430   18.729635    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613763    3.585686   20.054006    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947721    4.654186   18.956620    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406908    1.326300   20.599037    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407347    3.025032   20.436046    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472854    5.921988   20.732198    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802409    6.687861   20.956304    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802547    8.853794   20.044897    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997607    8.895938   19.000918    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676747    7.968103   20.414520    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007454    8.638729   18.976620    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702628    5.756417   20.372852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618558    7.324948   20.535704    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302303    2.128400   19.968030    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830995    4.195393   19.727012    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107927    8.834527   19.949910    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853763    2.203693   20.973407    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097497    6.785053   21.066595    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826884    8.899390   19.984999    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123556    4.448574   19.918637    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125660    6.521222   20.841085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:54  -5.43   +inf  -266.919104    3             
iter:   2  13:39:57  -5.27  -3.66  -266.919029    2             
iter:   3  13:41:00  -6.19  -3.71  -266.917793    2             
iter:   4  13:42:03  -6.47  -4.56  -266.917725    2             
iter:   5  13:43:06  -7.52  -4.90  -266.917722    2             

Converged after 5 iterations.

Dipole moment: (22.897622, 9.691909, 0.114516) |e|*Ang

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

Kinetic:       -620.246282
Potential:     +464.820927
External:        +0.000000
XC:            -122.164816
Entropy (-ST):   -0.553653
Local:          +10.949276
--------------------------
Free energy:   -267.194548
Extrapolated:  -266.917722

Fermi level: -2.22743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47186    0.23004
  0   295     -2.43886    0.22307
  0   296     -2.41484    0.21673
  0   297     -2.26541    0.14846

  1   294     -2.52652    0.23804
  1   295     -2.51204    0.23628
  1   296     -2.46454    0.22865
  1   297     -2.36482    0.19950


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00127    0.04346
  1 Cu    0.00276    0.00129    0.04382
  2 Cu   -0.00029   -0.00208    0.04484
  3 Cu    0.00159    0.00298    0.04641
  4 Cu    0.00882   -0.00317   -0.01508
  5 Cu    0.00826    0.00219   -0.00704
  6 Cu    0.00421   -0.00433   -0.01329
  7 Cu    0.00237   -0.00265    0.00279
  8 Cu   -0.00245   -0.00097   -0.00067
  9 Cu   -0.00179   -0.00053   -0.00135
 10 Cu   -0.00073   -0.00054   -0.00016
 11 Cu   -0.00009   -0.00123   -0.00062
 12 Cu   -0.00271   -0.00028    0.00305
 13 Cu   -0.00182   -0.00042    0.00167
 14 Cu   -0.00075    0.00288   -0.01015
 15 Cu   -0.00377   -0.00249   -0.00447
 16 Cu    0.00030    0.00018    0.04576
 17 Cu    0.00204    0.00186    0.03943
 18 Cu    0.00004    0.00306    0.04121
 19 Cu   -0.00118    0.00230    0.04487
 20 Cu    0.00385   -0.00867    0.00055
 21 Cu    0.00913    0.00265    0.00249
 22 Cu   -0.00171    0.00610   -0.00095
 23 Cu   -0.00136    0.00261   -0.00197
 24 Cu   -0.00109    0.00084    0.00144
 25 Cu   -0.00058    0.00019    0.00117
 26 Cu   -0.00070   -0.00013    0.00108
 27 Cu   -0.00245   -0.00058    0.00397
 28 Cu   -0.00236    0.00030    0.00554
 29 Cu   -0.00209    0.00062    0.00419
 30 Cu    0.00001    0.00087    0.04707
 31 Cu   -0.00318    0.00120    0.04348
 32 Cu    0.00382   -0.00225    0.00329
 33 Cu    0.00054   -0.00211   -0.02588
 34 Cu   -0.00068   -0.00029    0.00066
 35 Cu   -0.00189   -0.00043    0.00038
 36 Cu   -0.00365   -0.00020   -0.00095
 37 Cu   -0.00299    0.00031    0.00434
 38 Cu    0.00058    0.00403    0.04429
 39 Cu    0.00001    0.00121    0.04740
 40 Cu   -0.00187    0.00052   -0.00756
 41 Cu    0.01125    0.00182   -0.00875
 42 Cu    0.00518    0.00150   -0.01161
 43 Cu   -0.00122    0.00113   -0.00017
 44 Cu   -0.00110    0.00103    0.00109
 45 Cu   -0.00165   -0.00019    0.00592
 46 Cu   -0.00174    0.00014    0.00274
 47 Cu   -0.00215   -0.00098    0.00459
 48 H    -0.02672    0.01043    0.00093
 49 H    -0.00733    0.01402   -0.01372
 50 H     0.01378   -0.02094   -0.02336
 51 H     0.00453   -0.01178    0.00832
 52 H     0.05535    0.01336    0.06979
 53 H    -0.01102    0.01016   -0.00436
 54 H    -0.00255   -0.00251   -0.01160
 55 H     0.00182   -0.02290   -0.01028
 56 H     0.02776   -0.06074    0.08119
 57 H     0.00534    0.00062   -0.01414
 58 H     0.00827    0.00332   -0.00428
 59 H    -0.00633    0.03118    0.00070
 60 H    -0.00039    0.01920   -0.00704
 61 H     0.00670    0.02296   -0.00192
 62 H     0.00488    0.03567    0.00285
 63 H    -0.03976   -0.05268   -0.04177
 64 H     0.04371   -0.06156    0.02732
 65 O    -0.03025    0.00473   -0.00560
 66 O     0.00405   -0.01832    0.05129
 67 O    -0.00198    0.03247    0.00687
 68 O     0.01649   -0.04374    0.02819
 69 O     0.00443    0.01143   -0.00181
 70 O     0.00429    0.01452    0.00447
 71 O    -0.00711    0.00216   -0.01074
 72 O    -0.00712    0.15038    0.01110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170942    1.481315   14.199899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453238    3.702555   14.195046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740746    1.481591   14.203054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027371    3.702578   14.200257    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314509    4.439436   16.314329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029469    2.220675   16.324394    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742478    4.442545   16.290540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460087    2.221238   16.313021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738685    5.931811   14.199235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026861    8.156912   14.202296    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309815    5.928694   14.207079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592757    8.156852   14.201554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602116    6.670541   16.306859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313504    8.901462   16.313830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026235    6.671907   16.303973    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308332    1.479164   14.202508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593890    3.704011   14.198474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172697    4.443475   16.297179    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598878    2.218845   16.307232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169993    5.931234   14.199244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454636    8.156495   14.196956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742596    8.898124   16.298591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456110    6.671886   16.307589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173266    8.899071   16.295514    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163377    1.270336   20.070282    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122008    2.140731   18.983184    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846661    2.156412   20.654368    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819485    4.265343   19.863150    ( 0.0000,  0.0000,  0.0000)
  52 H      3.922895    4.093656   18.729502    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613717    3.585763   20.054054    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947611    4.654348   18.956749    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407062    1.325858   20.598968    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407224    3.024588   20.436003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472676    5.921941   20.732314    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802071    6.687639   20.956250    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802444    8.853651   20.044885    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997608    8.895622   19.000919    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676595    7.968089   20.414505    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007418    8.638724   18.976626    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702452    5.755860   20.372285    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618414    7.324455   20.535789    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302404    2.128445   19.968054    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830970    4.194084   19.726869    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107832    8.834477   19.949937    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853827    2.203186   20.973351    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097167    6.784987   21.066638    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826892    8.898721   19.985039    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123522    4.448660   19.918723    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125512    6.520724   20.841135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:10  -5.48   +inf  -266.918859    2             
iter:   2  13:48:13  -5.35  -3.69  -266.918811    2             
iter:   3  13:49:16  -6.22  -3.74  -266.917759    2             
iter:   4  13:50:19  -6.33  -4.65  -266.917717    2             
iter:   5  13:51:22  -7.62  -4.94  -266.917728    2             

Converged after 5 iterations.

Dipole moment: (22.912882, 9.757119, 0.113944) |e|*Ang

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

Kinetic:       -620.291045
Potential:     +464.859649
External:        +0.000000
XC:            -122.158712
Entropy (-ST):   -0.553643
Local:          +10.949200
--------------------------
Free energy:   -267.194550
Extrapolated:  -266.917728

Fermi level: -2.22773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47212    0.23003
  0   295     -2.43913    0.22306
  0   296     -2.41512    0.21673
  0   297     -2.26568    0.14844

  1   294     -2.52679    0.23804
  1   295     -2.51233    0.23628
  1   296     -2.46482    0.22865
  1   297     -2.36511    0.19950


No gap

Forces in eV/Ang:
  0 Cu    0.00147   -0.00115    0.04403
  1 Cu    0.00265    0.00131    0.04437
  2 Cu   -0.00037   -0.00219    0.04534
  3 Cu    0.00186    0.00313    0.04698
  4 Cu    0.00882   -0.00322   -0.01509
  5 Cu    0.00844    0.00226   -0.00685
  6 Cu    0.00403   -0.00437   -0.01320
  7 Cu    0.00232   -0.00250    0.00292
  8 Cu   -0.00248   -0.00118   -0.00061
  9 Cu   -0.00190   -0.00058   -0.00148
 10 Cu   -0.00076   -0.00074   -0.00009
 11 Cu   -0.00002   -0.00130   -0.00058
 12 Cu   -0.00290   -0.00037    0.00446
 13 Cu   -0.00192   -0.00014    0.00254
 14 Cu   -0.00040    0.00262   -0.00891
 15 Cu   -0.00363   -0.00263   -0.00374
 16 Cu    0.00029    0.00020    0.04616
 17 Cu    0.00205    0.00180    0.03986
 18 Cu    0.00004    0.00293    0.04171
 19 Cu   -0.00101    0.00227    0.04527
 20 Cu    0.00402   -0.00857    0.00065
 21 Cu    0.00913    0.00252    0.00256
 22 Cu   -0.00155    0.00621   -0.00083
 23 Cu   -0.00146    0.00281   -0.00185
 24 Cu   -0.00116    0.00083    0.00170
 25 Cu   -0.00047    0.00025    0.00144
 26 Cu   -0.00068   -0.00019    0.00128
 27 Cu   -0.00249   -0.00081    0.00417
 28 Cu   -0.00230    0.00030    0.00519
 29 Cu   -0.00196    0.00020    0.00430
 30 Cu   -0.00006    0.00082    0.04753
 31 Cu   -0.00335    0.00126    0.04399
 32 Cu    0.00373   -0.00233    0.00351
 33 Cu    0.00073   -0.00195   -0.02567
 34 Cu   -0.00071   -0.00046    0.00075
 35 Cu   -0.00188   -0.00043    0.00053
 36 Cu   -0.00378   -0.00029   -0.00019
 37 Cu   -0.00311    0.00035    0.00474
 38 Cu    0.00060    0.00417    0.04479
 39 Cu   -0.00017    0.00111    0.04790
 40 Cu   -0.00193    0.00045   -0.00739
 41 Cu    0.01121    0.00194   -0.00848
 42 Cu    0.00506    0.00145   -0.01146
 43 Cu   -0.00130    0.00121    0.00000
 44 Cu   -0.00118    0.00099    0.00135
 45 Cu   -0.00193   -0.00010    0.00596
 46 Cu   -0.00187    0.00019    0.00277
 47 Cu   -0.00208   -0.00108    0.00485
 48 H    -0.02654    0.01068    0.00074
 49 H    -0.00717    0.01414   -0.01395
 50 H     0.01344   -0.02079   -0.02329
 51 H     0.00391   -0.01357    0.00852
 52 H     0.05555    0.01079    0.06825
 53 H    -0.01104    0.01035   -0.00419
 54 H    -0.00283   -0.00221   -0.01177
 55 H     0.00173   -0.02373   -0.00992
 56 H     0.02754   -0.06135    0.07991
 57 H     0.00469    0.00085   -0.01378
 58 H     0.00907    0.00267   -0.00425
 59 H    -0.00370    0.03013    0.00042
 60 H    -0.00095    0.01821   -0.00563
 61 H     0.00651    0.02271   -0.00182
 62 H     0.00486    0.03561    0.00311
 63 H    -0.03479   -0.04329   -0.03644
 64 H     0.04483   -0.06184    0.02870
 65 O    -0.02967    0.00589   -0.00611
 66 O     0.00602   -0.02188    0.05541
 67 O    -0.00088    0.03292    0.00566
 68 O     0.01735   -0.04409    0.02810
 69 O     0.00374    0.00947   -0.00179
 70 O     0.00008    0.01613    0.00054
 71 O    -0.00874    0.00261   -0.01026
 72 O    -0.01703    0.17386    0.00664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170971    1.481367   14.199918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453249    3.702607   14.195047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740768    1.481633   14.203062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027390    3.702617   14.200256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314545    4.439559   16.314282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029516    2.220760   16.324393    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742508    4.442649   16.290523    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460106    2.221316   16.313008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738700    5.931860   14.199243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026887    8.156964   14.202301    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309847    5.928753   14.207076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592796    8.156895   14.201565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602136    6.670635   16.306829    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313550    8.901536   16.313782    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026270    6.672000   16.303938    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308354    1.479214   14.202525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593906    3.704061   14.198467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172674    4.443595   16.297093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598905    2.218934   16.307206    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170012    5.931296   14.199236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454671    8.156539   14.196962    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742634    8.898191   16.298574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456127    6.671981   16.307532    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173306    8.899138   16.295465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163424    1.270356   20.070283    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122136    2.140896   18.983214    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846732    2.155976   20.654285    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819555    4.264623   19.862909    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923043    4.092650   18.729340    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613670    3.585867   20.054116    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947472    4.654551   18.956910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407263    1.325322   20.598907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407072    3.024033   20.435923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472458    5.921852   20.732451    ( 0.0000,  0.0000,  0.0000)
  58 H      6.801676    6.687346   20.956184    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802326    8.853450   20.044870    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997610    8.895216   19.000901    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676401    7.968067   20.414491    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007371    8.638713   18.976632    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702054    5.754828   20.371375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618547    7.323340   20.536090    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302536    2.128497   19.968086    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830922    4.192439   19.726685    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107730    8.834421   19.949966    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853908    2.202533   20.973292    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096739    6.784945   21.066702    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826907    8.897899   19.985097    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123475    4.448760   19.918824    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125187    6.521233   20.841246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:12  -5.20   +inf  -266.919875    2             
iter:   2  13:56:15  -5.12  -3.56  -266.919625    2             
iter:   3  13:57:18  -5.96  -3.63  -266.917923    2             
iter:   4  13:58:22  -5.72  -4.45  -266.917899    2             
iter:   5  13:59:25  -7.21  -4.61  -266.917896    2             
iter:   6  14:00:28  -6.58  -4.52  -266.917832    2             
iter:   7  14:01:31  -8.09  -5.15  -266.917835    2             

Converged after 7 iterations.

Dipole moment: (22.933409, 9.837698, 0.114044) |e|*Ang

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

Kinetic:       -620.301659
Potential:     +464.866389
External:        +0.000000
XC:            -122.158040
Entropy (-ST):   -0.553654
Local:          +10.952301
--------------------------
Free energy:   -267.194661
Extrapolated:  -266.917835

Fermi level: -2.22823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47262    0.23003
  0   295     -2.43961    0.22306
  0   296     -2.41562    0.21673
  0   297     -2.26617    0.14844

  1   294     -2.52727    0.23804
  1   295     -2.51282    0.23628
  1   296     -2.46532    0.22865
  1   297     -2.36544    0.19943


No gap

Forces in eV/Ang:
  0 Cu    0.00090   -0.00145    0.04183
  1 Cu    0.00286    0.00121    0.04267
  2 Cu   -0.00002   -0.00175    0.04302
  3 Cu    0.00104    0.00264    0.04481
  4 Cu    0.00881   -0.00296   -0.01534
  5 Cu    0.00814    0.00240   -0.00779
  6 Cu    0.00451   -0.00413   -0.01357
  7 Cu    0.00247   -0.00265    0.00247
  8 Cu   -0.00260   -0.00082   -0.00113
  9 Cu   -0.00149   -0.00049   -0.00166
 10 Cu   -0.00060   -0.00029   -0.00036
 11 Cu   -0.00029   -0.00091   -0.00138
 12 Cu   -0.00319   -0.00042    0.00349
 13 Cu   -0.00223    0.00009    0.00071
 14 Cu   -0.00092    0.00279   -0.01033
 15 Cu   -0.00358   -0.00204   -0.00531
 16 Cu    0.00030    0.00010    0.04482
 17 Cu    0.00209    0.00197    0.03814
 18 Cu   -0.00003    0.00324    0.04007
 19 Cu   -0.00162    0.00239    0.04365
 20 Cu    0.00345   -0.00875    0.00033
 21 Cu    0.00918    0.00282    0.00232
 22 Cu   -0.00209    0.00582   -0.00134
 23 Cu   -0.00090    0.00238   -0.00278
 24 Cu   -0.00077    0.00091    0.00088
 25 Cu   -0.00100    0.00026    0.00028
 26 Cu   -0.00113    0.00024    0.00063
 27 Cu   -0.00218   -0.00047    0.00336
 28 Cu   -0.00193    0.00059    0.00372
 29 Cu   -0.00214   -0.00005    0.00308
 30 Cu    0.00015    0.00103    0.04561
 31 Cu   -0.00274    0.00107    0.04195
 32 Cu    0.00394   -0.00180    0.00288
 33 Cu    0.00030   -0.00223   -0.02642
 34 Cu   -0.00062   -0.00041    0.00001
 35 Cu   -0.00190   -0.00049   -0.00055
 36 Cu   -0.00276   -0.00040   -0.00086
 37 Cu   -0.00266    0.00038    0.00367
 38 Cu    0.00064    0.00363    0.04304
 39 Cu    0.00037    0.00148    0.04578
 40 Cu   -0.00166    0.00073   -0.00827
 41 Cu    0.01161    0.00163   -0.00937
 42 Cu    0.00555    0.00150   -0.01211
 43 Cu   -0.00121    0.00092   -0.00061
 44 Cu   -0.00097    0.00135    0.00069
 45 Cu   -0.00188    0.00053    0.00470
 46 Cu   -0.00181   -0.00028    0.00225
 47 Cu   -0.00232   -0.00053    0.00401
 48 H    -0.02617    0.01014    0.00052
 49 H    -0.00731    0.01336   -0.01376
 50 H     0.01308   -0.01968   -0.02265
 51 H     0.00006   -0.01121    0.00964
 52 H     0.05578    0.01294    0.06430
 53 H    -0.01110    0.00972   -0.00421
 54 H    -0.00248   -0.00249   -0.01288
 55 H    -0.00041   -0.02696   -0.01056
 56 H     0.02997   -0.06458    0.08181
 57 H     0.00408    0.00461   -0.01277
 58 H     0.00972    0.00452   -0.00417
 59 H     0.00141    0.03039   -0.00001
 60 H    -0.00219    0.01910   -0.00179
 61 H     0.00665    0.02259   -0.00174
 62 H     0.00509    0.03552    0.00364
 63 H    -0.00410    0.01206   -0.00012
 64 H     0.01294   -0.00935    0.00839
 65 O    -0.03219    0.00494   -0.00537
 66 O     0.01114    0.00801    0.05774
 67 O     0.00093    0.03274    0.00510
 68 O     0.01791   -0.03389    0.02865
 69 O     0.00319    0.00853   -0.00602
 70 O    -0.00891    0.03220   -0.00525
 71 O    -0.00393    0.00003   -0.00992
 72 O    -0.01748    0.03985   -0.01408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171009    1.481432   14.199933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453267    3.702668   14.195044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740796    1.481688   14.203067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027411    3.702666   14.200251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314582    4.439706   16.314240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029569    2.220871   16.324398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742547    4.442776   16.290509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460132    2.221417   16.312999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738720    5.931918   14.199246    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026918    8.157030   14.202297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309883    5.928823   14.207063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592842    8.156954   14.201564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602161    6.670751   16.306804    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313604    8.901635   16.313731    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026311    6.672110   16.303908    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308380    1.479279   14.202537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593923    3.704119   14.198452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172653    4.443739   16.297004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598938    2.219047   16.307183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170036    5.931372   14.199214    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454714    8.156598   14.196959    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742680    8.898282   16.298562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456150    6.672095   16.307477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173355    8.899229   16.295419    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163483    1.270386   20.070281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122295    2.141089   18.983246    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846809    2.155453   20.654202    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819612    4.263715   19.862603    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923232    4.091355   18.729096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613625    3.585999   20.054197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947298    4.654804   18.957104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407504    1.324643   20.598855    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406902    3.023315   20.435801    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472182    5.921743   20.732627    ( 0.0000,  0.0000,  0.0000)
  58 H      6.801214    6.686976   20.956103    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802235    8.853174   20.044846    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997605    8.894699   19.000895    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676155    7.968028   20.414479    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007310    8.638688   18.976641    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701647    5.753684   20.370349    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618744    7.321901   20.536485    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302689    2.128549   19.968134    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830888    4.190630   19.726459    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107636    8.834351   19.949993    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854012    2.201790   20.973232    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096177    6.784923   21.066755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826854    8.897021   19.985129    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123459    4.448855   19.918948    ( 0.0000,  0.0000,  0.0000)
  72 O      5.124636    6.521821   20.841252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:18  -5.76   +inf  -266.917765    3             
iter:   2  14:05:21  -7.05  -4.38  -266.917767    2             
iter:   3  14:06:24  -7.17  -4.44  -266.917717    2             
iter:   4  14:07:27  -6.31  -4.34  -266.917664    3             
iter:   5  14:08:30  -7.64  -4.72  -266.917661    2             

Converged after 5 iterations.

Dipole moment: (22.960413, 9.925642, 0.113935) |e|*Ang

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

Kinetic:       -620.163802
Potential:     +464.745202
External:        +0.000000
XC:            -122.175633
Entropy (-ST):   -0.553694
Local:          +10.953419
--------------------------
Free energy:   -267.194508
Extrapolated:  -266.917661

Fermi level: -2.22808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47249    0.23003
  0   295     -2.43947    0.22306
  0   296     -2.41550    0.21674
  0   297     -2.26607    0.14846

  1   294     -2.52714    0.23804
  1   295     -2.51262    0.23627
  1   296     -2.46517    0.22865
  1   297     -2.36535    0.19946


No gap

Forces in eV/Ang:
  0 Cu    0.00137   -0.00111    0.04323
  1 Cu    0.00262    0.00146    0.04394
  2 Cu   -0.00014   -0.00185    0.04438
  3 Cu    0.00177    0.00311    0.04633
  4 Cu    0.00900   -0.00313   -0.01566
  5 Cu    0.00867    0.00300   -0.00797
  6 Cu    0.00372   -0.00449   -0.01416
  7 Cu    0.00230   -0.00195    0.00207
  8 Cu   -0.00224   -0.00018   -0.00132
  9 Cu   -0.00088   -0.00139   -0.00135
 10 Cu   -0.00059    0.00056   -0.00056
 11 Cu   -0.00072   -0.00173   -0.00082
 12 Cu   -0.00357   -0.00151    0.00388
 13 Cu   -0.00205    0.00123   -0.00144
 14 Cu   -0.00063    0.00250   -0.01126
 15 Cu   -0.00376   -0.00129   -0.00711
 16 Cu    0.00001    0.00001    0.04556
 17 Cu    0.00192    0.00174    0.03890
 18 Cu    0.00015    0.00291    0.04122
 19 Cu   -0.00136    0.00212    0.04458
 20 Cu    0.00337   -0.00833   -0.00071
 21 Cu    0.00883    0.00216    0.00148
 22 Cu   -0.00200    0.00559   -0.00250
 23 Cu   -0.00079    0.00150   -0.00253
 24 Cu   -0.00127    0.00147    0.00043
 25 Cu   -0.00177   -0.00073    0.00060
 26 Cu   -0.00130    0.00103   -0.00001
 27 Cu   -0.00214   -0.00227    0.00333
 28 Cu   -0.00215    0.00170    0.00196
 29 Cu   -0.00265   -0.00212    0.00227
 30 Cu   -0.00017    0.00101    0.04690
 31 Cu   -0.00324    0.00130    0.04326
 32 Cu    0.00363   -0.00150    0.00243
 33 Cu    0.00091   -0.00231   -0.02679
 34 Cu   -0.00117    0.00035   -0.00020
 35 Cu   -0.00216   -0.00143    0.00013
 36 Cu   -0.00266   -0.00145   -0.00004
 37 Cu   -0.00282    0.00151    0.00277
 38 Cu    0.00075    0.00378    0.04395
 39 Cu    0.00030    0.00107    0.04693
 40 Cu   -0.00166    0.00096   -0.00916
 41 Cu    0.01176    0.00201   -0.01003
 42 Cu    0.00590    0.00087   -0.01290
 43 Cu   -0.00069    0.00004   -0.00055
 44 Cu   -0.00060    0.00199    0.00018
 45 Cu   -0.00231    0.00130    0.00221
 46 Cu   -0.00146   -0.00186    0.00209
 47 Cu   -0.00197    0.00035    0.00273
 48 H    -0.02527    0.00936    0.00032
 49 H    -0.00668    0.01359   -0.01312
 50 H     0.01276   -0.02029   -0.02242
 51 H    -0.00312   -0.01326    0.00956
 52 H     0.05584    0.00920    0.06131
 53 H    -0.01165    0.00897   -0.00410
 54 H    -0.00278   -0.00200   -0.01291
 55 H    -0.00118   -0.03022   -0.01093
 56 H     0.03096   -0.06809    0.08185
 57 H     0.00181    0.00968   -0.01050
 58 H     0.00763    0.00608   -0.00428
 59 H     0.00366    0.02942   -0.00051
 60 H    -0.00321    0.01760    0.00128
 61 H     0.00632    0.02337   -0.00228
 62 H     0.00498    0.03538    0.00395
 63 H     0.02501    0.06740    0.03291
 64 H    -0.03109    0.05929   -0.01782
 65 O    -0.03223    0.00711   -0.00723
 66 O     0.01332    0.00711    0.06063
 67 O    -0.00048    0.03167    0.00415
 68 O     0.01896   -0.03334    0.02913
 69 O     0.00638    0.00054   -0.00818
 70 O    -0.01202    0.03595   -0.01018
 71 O    -0.00304    0.00234   -0.01029
 72 O    -0.00854   -0.07528   -0.02384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171058    1.481521   14.199939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453298    3.702730   14.195040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740831    1.481770   14.203067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027429    3.702717   14.200247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314614    4.439871   16.314209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029631    2.221026   16.324388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742596    4.442931   16.290485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460164    2.221554   16.312975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738748    5.931979   14.199244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026950    8.157120   14.202277    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309913    5.928899   14.207041    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592894    8.157041   14.201542    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602190    6.670876   16.306785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313664    8.901775   16.313660    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026350    6.672218   16.303877    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308402    1.479368   14.202541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593937    3.704178   14.198432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172635    4.443900   16.296921    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598975    2.219204   16.307153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170072    5.931456   14.199179    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454770    8.156683   14.196941    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742730    8.898409   16.298530    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456184    6.672213   16.307424    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173420    8.899358   16.295363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163565    1.270420   20.070273    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122499    2.141319   18.983286    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846890    2.154816   20.654121    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819620    4.262553   19.862208    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923484    4.089663   18.728718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613577    3.586156   20.054300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947079    4.655124   18.957335    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407787    1.323753   20.598811    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406721    3.022358   20.435635    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471811    5.921663   20.732872    ( 0.0000,  0.0000,  0.0000)
  58 H      6.800649    6.686529   20.956002    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802202    8.852799   20.044809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997580    8.894036   19.000937    ( 0.0000,  0.0000,  0.0000)
  61 H      0.675841    7.967981   20.414463    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007232    8.638649   18.976657    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701542    5.752999   20.369536    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618548    7.320806   20.536712    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302865    2.128626   19.968181    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830897    4.188609   19.726211    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107534    8.834257   19.950008    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854158    2.200941   20.973180    ( 0.0000,  0.0000,  0.0000)
  69 O      0.095489    6.784839   21.066771    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826685    8.896118   19.985076    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123489    4.448967   19.919092    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123903    6.521274   20.841025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:40  -5.31   +inf  -266.918263    3             
iter:   2  14:14:43  -6.18  -4.02  -266.917814    2             
iter:   3  14:15:46  -6.72  -4.15  -266.917717    2             
iter:   4  14:16:49  -6.00  -4.37  -266.917552    3             
iter:   5  14:17:52  -7.05  -4.61  -266.917528    2             
iter:   6  14:18:55  -7.16  -4.68  -266.917504    2             
iter:   7  14:19:58  -7.04  -4.75  -266.917523    2             
iter:   8  14:21:01  -7.72  -5.01  -266.917543    2             

Converged after 8 iterations.

Dipole moment: (22.994506, 10.018336, 0.113188) |e|*Ang

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

Kinetic:       -620.352634
Potential:     +464.920677
External:        +0.000000
XC:            -122.163812
Entropy (-ST):   -0.553627
Local:          +10.955039
--------------------------
Free energy:   -267.194357
Extrapolated:  -266.917543

Fermi level: -2.22906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47337    0.23002
  0   295     -2.44040    0.22305
  0   296     -2.41643    0.21672
  0   297     -2.26697    0.14842

  1   294     -2.52807    0.23803
  1   295     -2.51363    0.23627
  1   296     -2.46615    0.22865
  1   297     -2.36617    0.19939


No gap

Forces in eV/Ang:
  0 Cu    0.00033   -0.00154    0.04058
  1 Cu    0.00311    0.00102    0.04165
  2 Cu    0.00025   -0.00112    0.04164
  3 Cu    0.00015    0.00213    0.04349
  4 Cu    0.00870   -0.00272   -0.01456
  5 Cu    0.00771    0.00257   -0.00764
  6 Cu    0.00521   -0.00380   -0.01304
  7 Cu    0.00267   -0.00271    0.00311
  8 Cu   -0.00321   -0.00101   -0.00039
  9 Cu   -0.00180   -0.00005   -0.00073
 10 Cu   -0.00066   -0.00054    0.00065
 11 Cu   -0.00014   -0.00016   -0.00096
 12 Cu   -0.00291   -0.00063    0.00291
 13 Cu   -0.00254   -0.00042    0.00078
 14 Cu   -0.00179    0.00251   -0.00969
 15 Cu   -0.00376   -0.00193   -0.00495
 16 Cu    0.00048   -0.00019    0.04441
 17 Cu    0.00225    0.00220    0.03728
 18 Cu   -0.00017    0.00335    0.03924
 19 Cu   -0.00211    0.00257    0.04301
 20 Cu    0.00321   -0.00893    0.00134
 21 Cu    0.00942    0.00311    0.00309
 22 Cu   -0.00238    0.00546   -0.00046
 23 Cu   -0.00066    0.00220   -0.00214
 24 Cu   -0.00036    0.00033    0.00193
 25 Cu   -0.00097    0.00021    0.00105
 26 Cu   -0.00153   -0.00013    0.00204
 27 Cu   -0.00186   -0.00003    0.00318
 28 Cu   -0.00160   -0.00009    0.00426
 29 Cu   -0.00197    0.00051    0.00225
 30 Cu    0.00047    0.00145    0.04440
 31 Cu   -0.00210    0.00086    0.04083
 32 Cu    0.00431   -0.00116    0.00332
 33 Cu   -0.00022   -0.00235   -0.02616
 34 Cu   -0.00016   -0.00086    0.00067
 35 Cu   -0.00179   -0.00014   -0.00012
 36 Cu   -0.00205   -0.00046   -0.00006
 37 Cu   -0.00234   -0.00030    0.00414
 38 Cu    0.00061    0.00291    0.04219
 39 Cu    0.00070    0.00193    0.04460
 40 Cu   -0.00139    0.00097   -0.00771
 41 Cu    0.01177    0.00142   -0.00906
 42 Cu    0.00573    0.00165   -0.01136
 43 Cu   -0.00164    0.00061    0.00066
 44 Cu   -0.00137    0.00105    0.00162
 45 Cu   -0.00184    0.00020    0.00448
 46 Cu   -0.00234   -0.00040    0.00234
 47 Cu   -0.00307   -0.00097    0.00463
 48 H    -0.02472    0.00865    0.00020
 49 H    -0.00649    0.01288   -0.01256
 50 H     0.01382   -0.02009   -0.02240
 51 H    -0.00092   -0.01431    0.00929
 52 H     0.05440    0.00824    0.06671
 53 H    -0.01147    0.00817   -0.00384
 54 H    -0.00220   -0.00217   -0.01263
 55 H    -0.00145   -0.03085   -0.01022
 56 H     0.03073   -0.06787    0.08085
 57 H     0.00187    0.01118   -0.00979
 58 H     0.00480    0.00791   -0.00423
 59 H    -0.00031    0.02853   -0.00040
 60 H    -0.00305    0.01687   -0.00128
 61 H     0.00658    0.02548   -0.00319
 62 H     0.00464    0.03519    0.00374
 63 H     0.02774    0.07454    0.03797
 64 H    -0.04998    0.08709   -0.02967
 65 O    -0.03279    0.00648   -0.00824
 66 O     0.01050    0.00260    0.05640
 67 O    -0.00286    0.02970    0.00579
 68 O     0.01822   -0.03744    0.02957
 69 O     0.00716   -0.00014   -0.00838
 70 O    -0.00561    0.03637   -0.00815
 71 O    -0.00218    0.00163   -0.01066
 72 O     0.00938   -0.12151   -0.01595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171109    1.481628   14.199947    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453333    3.702811   14.195043    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740871    1.481869   14.203077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027452    3.702791   14.200243    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314648    4.440070   16.314181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029694    2.221214   16.324391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742644    4.443118   16.290469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460202    2.221726   16.312963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738786    5.932053   14.199242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026994    8.157222   14.202259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309946    5.928993   14.207013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592949    8.157149   14.201522    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602228    6.671041   16.306772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313739    8.901943   16.313595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026397    6.672360   16.303844    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308433    1.479473   14.202549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593953    3.704256   14.198403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172624    4.444095   16.296842    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599023    2.219389   16.307134    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170108    5.931557   14.199142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454831    8.156787   14.196924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742789    8.898567   16.298505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456217    6.672357   16.307377    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173486    8.899516   16.295323    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163673    1.270452   20.070257    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122755    2.141589   18.983339    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846995    2.154042   20.654042    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819599    4.261069   19.861696    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923817    4.087475   18.728261    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613528    3.586334   20.054432    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946809    4.655519   18.957610    ( 0.0000,  0.0000,  0.0000)
  55 H      4.408116    1.322599   20.598789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406535    3.021102   20.435424    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471331    5.921639   20.733208    ( 0.0000,  0.0000,  0.0000)
  58 H      6.799926    6.686016   20.955877    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802186    8.852306   20.044757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997537    8.893198   19.001006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.675455    7.967957   20.414429    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007130    8.638599   18.976682    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701835    5.752967   20.369045    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617630    7.320493   20.536584    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303053    2.128726   19.968214    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830927    4.186275   19.725889    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107394    8.834115   19.950031    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854350    2.199908   20.973154    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094664    6.784673   21.066738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826458    8.895201   19.984949    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123590    4.449092   19.919251    ( 0.0000,  0.0000,  0.0000)
  72 O      5.123182    6.518763   20.840618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:03  -5.36   +inf  -266.917888    3             
iter:   2  14:24:06  -6.21  -4.03  -266.917879    2             
iter:   3  14:25:09  -6.92  -4.11  -266.917710    2             
iter:   4  14:26:12  -5.67  -4.40  -266.917775    2             
iter:   5  14:27:15  -6.62  -4.38  -266.917650    2             
iter:   6  14:28:18  -6.72  -4.71  -266.917633    2             
iter:   7  14:29:22  -7.64  -4.94  -266.917639    2             

Converged after 7 iterations.

Dipole moment: (23.034532, 10.121818, 0.113460) |e|*Ang

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

Kinetic:       -620.257583
Potential:     +464.842375
External:        +0.000000
XC:            -122.180635
Entropy (-ST):   -0.553641
Local:          +10.955024
--------------------------
Free energy:   -267.194460
Extrapolated:  -266.917639

Fermi level: -2.22846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47282    0.23002
  0   295     -2.43982    0.22306
  0   296     -2.41585    0.21673
  0   297     -2.26638    0.14842

  1   294     -2.52745    0.23803
  1   295     -2.51292    0.23626
  1   296     -2.46555    0.22865
  1   297     -2.36568    0.19944


No gap

Forces in eV/Ang:
  0 Cu    0.00093   -0.00133    0.04280
  1 Cu    0.00290    0.00110    0.04338
  2 Cu   -0.00019   -0.00174    0.04408
  3 Cu    0.00101    0.00262    0.04573
  4 Cu    0.00870   -0.00297   -0.01517
  5 Cu    0.00797    0.00244   -0.00739
  6 Cu    0.00462   -0.00424   -0.01358
  7 Cu    0.00268   -0.00257    0.00277
  8 Cu   -0.00304   -0.00136   -0.00160
  9 Cu   -0.00187   -0.00019   -0.00179
 10 Cu   -0.00078   -0.00072   -0.00066
 11 Cu   -0.00004   -0.00049   -0.00145
 12 Cu   -0.00278   -0.00104    0.00209
 13 Cu   -0.00226   -0.00060    0.00009
 14 Cu   -0.00160    0.00250   -0.01067
 15 Cu   -0.00375   -0.00211   -0.00565
 16 Cu    0.00048    0.00004    0.04548
 17 Cu    0.00217    0.00206    0.03894
 18 Cu   -0.00010    0.00312    0.04084
 19 Cu   -0.00139    0.00247    0.04451
 20 Cu    0.00390   -0.00838    0.00071
 21 Cu    0.00928    0.00305    0.00250
 22 Cu   -0.00179    0.00620   -0.00119
 23 Cu   -0.00104    0.00285   -0.00290
 24 Cu   -0.00066    0.00040    0.00095
 25 Cu   -0.00082    0.00047    0.00055
 26 Cu   -0.00119   -0.00015    0.00060
 27 Cu   -0.00194   -0.00008    0.00251
 28 Cu   -0.00208    0.00007    0.00461
 29 Cu   -0.00213    0.00099    0.00202
 30 Cu    0.00030    0.00108    0.04655
 31 Cu   -0.00278    0.00097    0.04286
 32 Cu    0.00409   -0.00179    0.00321
 33 Cu    0.00038   -0.00221   -0.02630
 34 Cu   -0.00023   -0.00096   -0.00041
 35 Cu   -0.00176   -0.00021   -0.00051
 36 Cu   -0.00225   -0.00077   -0.00034
 37 Cu   -0.00261   -0.00020    0.00374
 38 Cu    0.00053    0.00363    0.04376
 39 Cu    0.00009    0.00152    0.04677
 40 Cu   -0.00175    0.00108   -0.00784
 41 Cu    0.01153    0.00195   -0.00892
 42 Cu    0.00538    0.00173   -0.01183
 43 Cu   -0.00144    0.00110   -0.00039
 44 Cu   -0.00150    0.00096    0.00046
 45 Cu   -0.00171    0.00002    0.00375
 46 Cu   -0.00203   -0.00009    0.00191
 47 Cu   -0.00278   -0.00094    0.00408
 48 H    -0.02501    0.00926   -0.00026
 49 H    -0.00666    0.01238   -0.01380
 50 H     0.01507   -0.01968   -0.02240
 51 H     0.00218   -0.01446    0.00820
 52 H     0.05259    0.00846    0.07243
 53 H    -0.01063    0.00883   -0.00418
 54 H    -0.00136   -0.00249   -0.01217
 55 H     0.00010   -0.02789   -0.00800
 56 H     0.03023   -0.06584    0.07955
 57 H     0.00371    0.00744   -0.01150
 58 H     0.00369    0.00727   -0.00457
 59 H    -0.00789    0.02764   -0.00024
 60 H    -0.00211    0.01655   -0.00870
 61 H     0.00657    0.02631   -0.00376
 62 H     0.00418    0.03472    0.00259
 63 H    -0.01161    0.00256   -0.00572
 64 H    -0.01514    0.02918   -0.00905
 65 O    -0.03327    0.00371   -0.00667
 66 O     0.00477    0.01036    0.04652
 67 O    -0.00276    0.02817    0.00855
 68 O     0.01577   -0.04385    0.03085
 69 O     0.00462    0.00926   -0.00697
 70 O     0.00668    0.03638    0.00184
 71 O    -0.00100   -0.00036   -0.01176
 72 O     0.01714    0.01270    0.01061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171164    1.481753   14.199939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453371    3.702914   14.195039    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740917    1.481988   14.203080    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027480    3.702889   14.200231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314685    4.440305   16.314143    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029762    2.221443   16.324406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742691    4.443349   16.290443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460245    2.221940   16.312957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738830    5.932155   14.199229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027047    8.157344   14.202228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309985    5.929116   14.206972    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593014    8.157283   14.201479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602272    6.671259   16.306755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313822    8.902151   16.313545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026449    6.672552   16.303808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308472    1.479597   14.202544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593968    3.704355   14.198358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172619    4.444330   16.296762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599079    2.219614   16.307123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170147    5.931690   14.199084    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454895    8.156914   14.196888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742862    8.898762   16.298478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456252    6.672540   16.307330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173559    8.899713   16.295292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163809    1.270493   20.070227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123075    2.141898   18.983388    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847151    2.153103   20.653972    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819592    4.259170   19.860998    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924238    4.084640   18.727783    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613497    3.586549   20.054595    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946487    4.656004   18.957949    ( 0.0000,  0.0000,  0.0000)
  55 H      4.408530    1.321162   20.598837    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406334    3.019500   20.435133    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470742    5.921623   20.733631    ( 0.0000,  0.0000,  0.0000)
  58 H      6.798985    6.685405   20.955715    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802071    8.851648   20.044690    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997489    8.892135   19.000992    ( 0.0000,  0.0000,  0.0000)
  61 H      0.674975    7.967976   20.414365    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006993    8.638527   18.976698    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701987    5.752587   20.368242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616367    7.320223   20.536345    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303250    2.128812   19.968253    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830893    4.183666   19.725297    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107207    8.833889   19.950110    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854558    2.198539   20.973185    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093622    6.784552   21.066665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826361    8.894267   19.984893    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123802    4.449197   19.919410    ( 0.0000,  0.0000,  0.0000)
  72 O      5.122600    6.515957   20.840418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:18  -5.32   +inf  -266.917515    3             
iter:   2  14:36:21  -6.37  -4.07  -266.917541    2             
iter:   3  14:37:24  -6.99  -4.17  -266.917440    2             
iter:   4  14:38:27  -6.30  -4.32  -266.917451    3             
iter:   5  14:39:30  -6.95  -4.43  -266.917391    2             
iter:   6  14:40:34  -7.11  -4.73  -266.917377    2             
iter:   7  14:41:37  -6.89  -4.86  -266.917397    2             
iter:   8  14:42:40  -8.28  -4.99  -266.917390    2             

Converged after 8 iterations.

Dipole moment: (23.084961, 10.237322, 0.113440) |e|*Ang

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

Kinetic:       -620.241942
Potential:     +464.829067
External:        +0.000000
XC:            -122.180950
Entropy (-ST):   -0.553644
Local:          +10.953257
--------------------------
Free energy:   -267.194212
Extrapolated:  -266.917390

Fermi level: -2.22903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47335    0.23002
  0   295     -2.44038    0.22305
  0   296     -2.41642    0.21673
  0   297     -2.26696    0.14843

  1   294     -2.52800    0.23803
  1   295     -2.51348    0.23626
  1   296     -2.46614    0.22865
  1   297     -2.36607    0.19936


No gap

Forces in eV/Ang:
  0 Cu    0.00034   -0.00205    0.04027
  1 Cu    0.00304    0.00088    0.04147
  2 Cu    0.00048   -0.00147    0.04123
  3 Cu    0.00024    0.00186    0.04320
  4 Cu    0.00892   -0.00245   -0.01465
  5 Cu    0.00811    0.00256   -0.00819
  6 Cu    0.00489   -0.00351   -0.01336
  7 Cu    0.00251   -0.00275    0.00268
  8 Cu   -0.00308   -0.00069   -0.00125
  9 Cu   -0.00136    0.00009   -0.00109
 10 Cu   -0.00044   -0.00019   -0.00007
 11 Cu   -0.00042   -0.00001   -0.00133
 12 Cu   -0.00346   -0.00180    0.00178
 13 Cu   -0.00331    0.00002   -0.00020
 14 Cu   -0.00174    0.00122   -0.01106
 15 Cu   -0.00281   -0.00132   -0.00588
 16 Cu    0.00020    0.00022    0.04421
 17 Cu    0.00210    0.00230    0.03687
 18 Cu    0.00000    0.00385    0.03905
 19 Cu   -0.00237    0.00268    0.04270
 20 Cu    0.00279   -0.00896    0.00061
 21 Cu    0.00928    0.00352    0.00262
 22 Cu   -0.00264    0.00574   -0.00105
 23 Cu   -0.00048    0.00190   -0.00328
 24 Cu   -0.00056    0.00037    0.00069
 25 Cu   -0.00138   -0.00018    0.00015
 26 Cu   -0.00189   -0.00023    0.00086
 27 Cu   -0.00203   -0.00055    0.00179
 28 Cu   -0.00239    0.00049    0.00387
 29 Cu   -0.00223    0.00042    0.00152
 30 Cu    0.00021    0.00108    0.04405
 31 Cu   -0.00213    0.00071    0.04054
 32 Cu    0.00423   -0.00104    0.00279
 33 Cu   -0.00004   -0.00216   -0.02653
 34 Cu   -0.00063   -0.00062   -0.00026
 35 Cu   -0.00188    0.00006   -0.00067
 36 Cu   -0.00127   -0.00158   -0.00098
 37 Cu   -0.00251    0.00016    0.00324
 38 Cu    0.00071    0.00322    0.04185
 39 Cu    0.00110    0.00214    0.04425
 40 Cu   -0.00104    0.00108   -0.00857
 41 Cu    0.01209    0.00134   -0.00990
 42 Cu    0.00630    0.00201   -0.01186
 43 Cu   -0.00147    0.00015   -0.00013
 44 Cu   -0.00107    0.00107    0.00034
 45 Cu   -0.00154    0.00109    0.00410
 46 Cu   -0.00180   -0.00067    0.00146
 47 Cu   -0.00278   -0.00017    0.00379
 48 H    -0.02529    0.01013   -0.00012
 49 H    -0.00701    0.01223   -0.01474
 50 H     0.01565   -0.01921   -0.02198
 51 H     0.00382   -0.01421    0.00756
 52 H     0.05114    0.00799    0.07215
 53 H    -0.01001    0.00978   -0.00398
 54 H    -0.00078   -0.00258   -0.01165
 55 H     0.00083   -0.02619   -0.00654
 56 H     0.02997   -0.06346    0.07942
 57 H     0.00455    0.00476   -0.01228
 58 H     0.00262    0.00512   -0.00490
 59 H    -0.00881    0.02712    0.00029
 60 H    -0.00183    0.01637   -0.01078
 61 H     0.00588    0.02487   -0.00292
 62 H     0.00419    0.03447    0.00360
 63 H    -0.04393   -0.05890   -0.04203
 64 H     0.03309   -0.04894    0.02017
 65 O    -0.03296    0.00302   -0.00522
 66 O     0.00567    0.00855    0.04995
 67 O     0.00038    0.02960    0.00739
 68 O     0.01518   -0.04382    0.03105
 69 O     0.00470    0.01278   -0.00521
 70 O     0.00721    0.03309    0.00369
 71 O    -0.00358   -0.00186   -0.01072
 72 O     0.00060    0.15748    0.01930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171223    1.481915   14.199921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453420    3.703049   14.195041    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740975    1.482142   14.203087    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027508    3.703024   14.200212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314710    4.440571   16.314089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029813    2.221735   16.324434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742735    4.443606   16.290398    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460311    2.222220   16.312956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738891    5.932271   14.199196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027113    8.157490   14.202176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310019    5.929260   14.206907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593075    8.157450   14.201417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602321    6.671531   16.306721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313906    8.902418   16.313499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026502    6.672797   16.303758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308511    1.479751   14.202529    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593980    3.704486   14.198288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172636    4.444600   16.296668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599143    2.219895   16.307113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170188    5.931842   14.199008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454971    8.157074   14.196828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742951    8.899022   16.298457    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456293    6.672759   16.307275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173638    8.899973   16.295270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163968    1.270561   20.070184    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123459    2.142254   18.983416    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847380    2.151979   20.653929    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819638    4.256780   19.860042    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924764    4.081008   18.727263    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613503    3.586824   20.054796    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946108    4.656593   18.958369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.409058    1.319425   20.599005    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406116    3.017533   20.434749    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470045    5.921562   20.734142    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797768    6.684635   20.955502    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801822    8.850791   20.044616    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997445    8.890812   19.000843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.674375    7.968020   20.414280    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006814    8.638428   18.976726    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701356    5.750623   20.366373    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615619    7.318507   20.536537    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303460    2.128870   19.968328    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830807    4.180693   19.724440    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107024    8.833595   19.950234    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854779    2.196778   20.973293    ( 0.0000,  0.0000,  0.0000)
  69 O      0.092328    6.784552   21.066579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826427    8.893253   19.984960    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124101    4.449250   19.919583    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121861    6.515575   20.840628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:37  -5.15   +inf  -266.917995    2             
iter:   2  14:49:40  -6.06  -3.96  -266.917662    2             
iter:   3  14:50:43  -6.71  -4.00  -266.917579    2             
iter:   4  14:51:46  -5.34  -4.30  -266.917774    2             
iter:   5  14:52:49  -6.32  -4.34  -266.917512    2             
iter:   6  14:53:52  -6.35  -4.60  -266.917482    2             
iter:   7  14:54:55  -7.46  -4.75  -266.917462    2             

Converged after 7 iterations.

Dipole moment: (23.148028, 10.366322, 0.112344) |e|*Ang

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

Kinetic:       -620.242457
Potential:     +464.823861
External:        +0.000000
XC:            -122.172829
Entropy (-ST):   -0.553653
Local:          +10.950790
--------------------------
Free energy:   -267.194288
Extrapolated:  -266.917462

Fermi level: -2.22979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47401    0.23000
  0   295     -2.44116    0.22306
  0   296     -2.41719    0.21673
  0   297     -2.26774    0.14844

  1   294     -2.52878    0.23803
  1   295     -2.51421    0.23625
  1   296     -2.46692    0.22865
  1   297     -2.36681    0.19936


No gap

Forces in eV/Ang:
  0 Cu    0.00093   -0.00175    0.04071
  1 Cu    0.00258    0.00106    0.04167
  2 Cu    0.00026   -0.00196    0.04178
  3 Cu    0.00135    0.00246    0.04386
  4 Cu    0.00895   -0.00237   -0.01543
  5 Cu    0.00868    0.00284   -0.00842
  6 Cu    0.00406   -0.00369   -0.01413
  7 Cu    0.00233   -0.00226    0.00191
  8 Cu   -0.00290   -0.00076   -0.00081
  9 Cu   -0.00152   -0.00009   -0.00127
 10 Cu   -0.00058   -0.00027   -0.00010
 11 Cu   -0.00026   -0.00044   -0.00083
 12 Cu   -0.00320   -0.00151    0.00381
 13 Cu   -0.00239   -0.00053   -0.00033
 14 Cu   -0.00104    0.00246   -0.01114
 15 Cu   -0.00345   -0.00236   -0.00611
 16 Cu   -0.00005    0.00039    0.04386
 17 Cu    0.00200    0.00209    0.03696
 18 Cu    0.00007    0.00352    0.03932
 19 Cu   -0.00189    0.00247    0.04260
 20 Cu    0.00315   -0.00862   -0.00052
 21 Cu    0.00891    0.00318    0.00176
 22 Cu   -0.00209    0.00618   -0.00205
 23 Cu   -0.00090    0.00227   -0.00261
 24 Cu   -0.00115    0.00031    0.00158
 25 Cu   -0.00138   -0.00040    0.00127
 26 Cu   -0.00159   -0.00040    0.00139
 27 Cu   -0.00245   -0.00118    0.00350
 28 Cu   -0.00286    0.00035    0.00523
 29 Cu   -0.00242    0.00018    0.00445
 30 Cu   -0.00015    0.00077    0.04447
 31 Cu   -0.00280    0.00091    0.04091
 32 Cu    0.00393   -0.00128    0.00226
 33 Cu    0.00083   -0.00168   -0.02683
 34 Cu   -0.00084   -0.00036    0.00035
 35 Cu   -0.00187   -0.00013    0.00058
 36 Cu   -0.00216   -0.00159    0.00006
 37 Cu   -0.00287    0.00018    0.00385
 38 Cu    0.00087    0.00386    0.04207
 39 Cu    0.00073    0.00160    0.04473
 40 Cu   -0.00116    0.00096   -0.00921
 41 Cu    0.01196    0.00162   -0.01028
 42 Cu    0.00628    0.00177   -0.01261
 43 Cu   -0.00117    0.00013    0.00049
 44 Cu   -0.00099    0.00077    0.00127
 45 Cu   -0.00175    0.00024    0.00600
 46 Cu   -0.00121   -0.00023    0.00333
 47 Cu   -0.00233   -0.00044    0.00499
 48 H    -0.02489    0.00973    0.00034
 49 H    -0.00696    0.01216   -0.01385
 50 H     0.01426   -0.01995   -0.02069
 51 H    -0.00144   -0.01266    0.00753
 52 H     0.05079    0.00651    0.06255
 53 H    -0.01077    0.00881   -0.00353
 54 H    -0.00064   -0.00213   -0.01122
 55 H    -0.00100   -0.03079   -0.00781
 56 H     0.03283   -0.06717    0.08373
 57 H     0.00323    0.00837   -0.01053
 58 H     0.00161    0.00612   -0.00511
 59 H     0.00155    0.02787    0.00037
 60 H    -0.00308    0.01621   -0.00220
 61 H     0.00437    0.02229   -0.00163
 62 H     0.00447    0.03426    0.00573
 63 H    -0.00569    0.00846    0.00183
 64 H     0.01238   -0.01524    0.00771
 65 O    -0.03377    0.00407   -0.00686
 66 O     0.01476    0.01761    0.06259
 67 O     0.00355    0.03195    0.00241
 68 O     0.01758   -0.03299    0.03080
 69 O     0.00725    0.00633   -0.00704
 70 O    -0.00792    0.03703   -0.00946
 71 O    -0.00377    0.00002   -0.01004
 72 O    -0.01821    0.03708   -0.01577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171290    1.482122   14.199901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453478    3.703220   14.195046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741044    1.482340   14.203100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027538    3.703196   14.200198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314723    4.440886   16.314066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029858    2.222097   16.324484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742789    4.443931   16.290321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460388    2.222561   16.312960    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738961    5.932416   14.199156    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027178    8.157664   14.202121    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310044    5.929429   14.206840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593137    8.157655   14.201343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602362    6.671861   16.306705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313979    8.902759   16.313493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026551    6.673104   16.303763    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308542    1.479953   14.202520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593983    3.704655   14.198218    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172654    4.444914   16.296577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599207    2.220249   16.307119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170236    5.932021   14.198923    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455060    8.157268   14.196763    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743054    8.899345   16.298492    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456351    6.673035   16.307256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173732    8.900308   16.295289    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164163    1.270657   20.070137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123923    2.142664   18.983438    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847670    2.150609   20.653959    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819628    4.253803   19.858723    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925450    4.076304   18.726439    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613546    3.587151   20.055052    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945656    4.657322   18.958898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.409688    1.317206   20.599305    ( 0.0000,  0.0000,  0.0000)
  56 H      4.405952    3.015009   20.434359    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469182    5.921531   20.734805    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796186    6.683687   20.955219    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801656    8.849709   20.044539    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997383    8.889169   19.000738    ( 0.0000,  0.0000,  0.0000)
  61 H      0.673592    7.968038   20.414200    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006592    8.638297   18.976820    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700653    5.748286   20.364205    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615019    7.315783   20.536974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303664    2.128918   19.968411    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830887    4.177474   19.723527    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106925    8.833277   19.950298    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855074    2.194788   20.973499    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090781    6.784546   21.066429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826337    8.892242   19.984872    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124513    4.449279   19.919781    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120468    6.515350   20.840510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:55  -5.06   +inf  -266.917585    2             
iter:   2  15:02:58  -6.25  -4.01  -266.917398    2             
iter:   3  15:04:01  -6.82  -4.08  -266.917396    2             
iter:   4  15:05:04  -5.87  -4.17  -266.917231    2             
iter:   5  15:06:07  -6.82  -4.28  -266.917196    2             
iter:   6  15:07:10  -6.89  -4.50  -266.917202    2             
iter:   7  15:08:13  -6.91  -4.74  -266.917232    2             
iter:   8  15:09:16  -7.75  -4.82  -266.917240    2             

Converged after 8 iterations.

Dipole moment: (23.225720, 10.501253, 0.110926) |e|*Ang

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

Kinetic:       -620.357311
Potential:     +464.924662
External:        +0.000000
XC:            -122.162038
Entropy (-ST):   -0.553595
Local:          +10.954245
--------------------------
Free energy:   -267.194038
Extrapolated:  -266.917240

Fermi level: -2.23026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47440    0.22998
  0   295     -2.44161    0.22305
  0   296     -2.41768    0.21673
  0   297     -2.26819    0.14842

  1   294     -2.52921    0.23802
  1   295     -2.51458    0.23624
  1   296     -2.46741    0.22866
  1   297     -2.36738    0.19939


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00152    0.04289
  1 Cu    0.00335    0.00130    0.04360
  2 Cu   -0.00014   -0.00136    0.04406
  3 Cu    0.00014    0.00248    0.04559
  4 Cu    0.00875   -0.00247   -0.01425
  5 Cu    0.00766    0.00302   -0.00722
  6 Cu    0.00525   -0.00352   -0.01332
  7 Cu    0.00298   -0.00219    0.00336
  8 Cu   -0.00340   -0.00160   -0.00095
  9 Cu   -0.00219    0.00005   -0.00147
 10 Cu   -0.00084   -0.00104    0.00013
 11 Cu   -0.00017   -0.00038   -0.00141
 12 Cu   -0.00317   -0.00195    0.00542
 13 Cu   -0.00355   -0.00105    0.00366
 14 Cu   -0.00179    0.00057   -0.00644
 15 Cu   -0.00271   -0.00246   -0.00218
 16 Cu    0.00075   -0.00007    0.04619
 17 Cu    0.00224    0.00183    0.03936
 18 Cu   -0.00007    0.00334    0.04110
 19 Cu   -0.00162    0.00219    0.04494
 20 Cu    0.00392   -0.00854    0.00114
 21 Cu    0.00974    0.00337    0.00273
 22 Cu   -0.00211    0.00609   -0.00106
 23 Cu   -0.00135    0.00271   -0.00285
 24 Cu   -0.00054    0.00064    0.00175
 25 Cu   -0.00042    0.00036    0.00065
 26 Cu   -0.00140   -0.00050    0.00169
 27 Cu   -0.00190    0.00018    0.00420
 28 Cu   -0.00242    0.00015    0.00681
 29 Cu   -0.00209    0.00164    0.00436
 30 Cu    0.00071    0.00136    0.04655
 31 Cu   -0.00231    0.00117    0.04303
 32 Cu    0.00441   -0.00086    0.00345
 33 Cu   -0.00011   -0.00183   -0.02609
 34 Cu   -0.00015   -0.00138    0.00008
 35 Cu   -0.00124    0.00000   -0.00044
 36 Cu   -0.00124   -0.00185    0.00224
 37 Cu   -0.00245   -0.00120    0.00654
 38 Cu    0.00025    0.00321    0.04414
 39 Cu    0.00021    0.00160    0.04678
 40 Cu   -0.00149    0.00127   -0.00784
 41 Cu    0.01174    0.00165   -0.00888
 42 Cu    0.00553    0.00203   -0.01144
 43 Cu   -0.00172    0.00070    0.00040
 44 Cu   -0.00198    0.00096    0.00153
 45 Cu   -0.00194    0.00085    0.00750
 46 Cu   -0.00200    0.00082    0.00387
 47 Cu   -0.00274   -0.00057    0.00673
 48 H    -0.02411    0.00877    0.00026
 49 H    -0.00716    0.01148   -0.01307
 50 H     0.01319   -0.02002   -0.02020
 51 H     0.00008   -0.01085    0.00663
 52 H     0.04810    0.00785    0.06634
 53 H    -0.01122    0.00664   -0.00393
 54 H     0.00038   -0.00292   -0.01173
 55 H    -0.00275   -0.03208   -0.00951
 56 H     0.03357   -0.06670    0.08589
 57 H     0.00432    0.01004   -0.01017
 58 H     0.00489    0.01062   -0.00468
 59 H     0.00530    0.03011    0.00032
 60 H    -0.00295    0.01782   -0.00069
 61 H     0.00473    0.02336   -0.00243
 62 H     0.00427    0.03391    0.00412
 63 H     0.03272    0.08160    0.04857
 64 H    -0.03935    0.07031   -0.02433
 65 O    -0.03384    0.00481   -0.00904
 66 O     0.01592    0.00766    0.05787
 67 O     0.00190    0.03188    0.00439
 68 O     0.01834   -0.03504    0.02907
 69 O     0.00010    0.00123   -0.00714
 70 O    -0.01211    0.03788   -0.01291
 71 O    -0.00415    0.00045   -0.00939
 72 O    -0.00326   -0.12148   -0.02800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171348    1.482359   14.199876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453526    3.703436   14.195051    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741116    1.482568   14.203132    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027569    3.703413   14.200172    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314718    4.441248   16.314126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029859    2.222529   16.324681    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742833    4.444285   16.290324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460489    2.222967   16.313080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739026    5.932608   14.199102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027257    8.157883   14.202069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310082    5.929648   14.206756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593201    8.157906   14.201265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602404    6.672299   16.306732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314042    8.903184   16.313582    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026598    6.673527   16.303832    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308577    1.480183   14.202512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593991    3.704870   14.198120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172691    4.445276   16.296545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599277    2.220653   16.307223    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170275    5.932249   14.198824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455136    8.157511   14.196700    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743163    8.899760   16.298637    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456402    6.673408   16.307293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173827    8.900728   16.295408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164404    1.270763   20.070087    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124463    2.143125   18.983472    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848013    2.148953   20.654089    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819608    4.250197   19.856915    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926319    4.070382   18.725370    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613623    3.587480   20.055356    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945138    4.658185   18.959526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.410387    1.314395   20.599723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.405901    3.011831   20.434064    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468170    5.921579   20.735645    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794283    6.682660   20.954865    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801689    8.848454   20.044457    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997310    8.887229   19.000731    ( 0.0000,  0.0000,  0.0000)
  61 H      0.672617    7.968071   20.414103    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006321    8.638143   18.976950    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700920    5.747543   20.362975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613169    7.314258   20.536815    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303842    2.128981   19.968438    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831212    4.173704   19.722416    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106876    8.832949   19.950354    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855486    2.192475   20.973790    ( 0.0000,  0.0000,  0.0000)
  69 O      0.088759    6.784393   21.066197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825955    8.891282   19.984517    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125050    4.449292   19.920009    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118733    6.510960   20.839679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:12  -4.83   +inf  -266.918018    3             
iter:   2  15:16:15  -5.65  -3.71  -266.917914    3             
iter:   3  15:17:18  -6.36  -3.84  -266.917456    2             
iter:   4  15:18:21  -6.19  -4.08  -266.917409    3             
iter:   5  15:19:23  -6.26  -4.19  -266.917299    3             
iter:   6  15:20:26  -6.79  -4.45  -266.917263    2             
iter:   7  15:21:29  -6.39  -4.52  -266.917311    2             
iter:   8  15:22:32  -7.80  -4.69  -266.917302    2             

Converged after 8 iterations.

Dipole moment: (23.326758, 10.634750, 0.111987) |e|*Ang

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

Kinetic:       -620.229411
Potential:     +464.817977
External:        +0.000000
XC:            -122.186249
Entropy (-ST):   -0.553622
Local:          +10.957192
--------------------------
Free energy:   -267.194113
Extrapolated:  -266.917302

Fermi level: -2.22970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47384    0.22998
  0   295     -2.44117    0.22308
  0   296     -2.41718    0.21675
  0   297     -2.26771    0.14847

  1   294     -2.52869    0.23803
  1   295     -2.51385    0.23622
  1   296     -2.46692    0.22867
  1   297     -2.36676    0.19937


No gap

Forces in eV/Ang:
  0 Cu    0.00173   -0.00171    0.04237
  1 Cu    0.00170    0.00045    0.04330
  2 Cu    0.00031   -0.00300    0.04350
  3 Cu    0.00321    0.00237    0.04604
  4 Cu    0.00902   -0.00230   -0.01544
  5 Cu    0.00990    0.00291   -0.00808
  6 Cu    0.00250   -0.00404   -0.01361
  7 Cu    0.00193   -0.00205    0.00162
  8 Cu   -0.00254   -0.00075   -0.00104
  9 Cu   -0.00129   -0.00046   -0.00255
 10 Cu   -0.00068   -0.00024   -0.00149
 11 Cu   -0.00011   -0.00095   -0.00066
 12 Cu   -0.00317   -0.00240    0.00356
 13 Cu   -0.00169    0.00014    0.00075
 14 Cu    0.00015    0.00146   -0.00869
 15 Cu   -0.00324   -0.00231   -0.00465
 16 Cu   -0.00066    0.00106    0.04491
 17 Cu    0.00176    0.00259    0.03815
 18 Cu    0.00017    0.00344    0.04115
 19 Cu   -0.00158    0.00314    0.04372
 20 Cu    0.00313   -0.00770   -0.00142
 21 Cu    0.00812    0.00333    0.00177
 22 Cu   -0.00156    0.00734   -0.00239
 23 Cu   -0.00100    0.00297   -0.00238
 24 Cu   -0.00202   -0.00004    0.00136
 25 Cu   -0.00211   -0.00055    0.00220
 26 Cu   -0.00164   -0.00059    0.00088
 27 Cu   -0.00296   -0.00244    0.00287
 28 Cu   -0.00363    0.00067    0.00568
 29 Cu   -0.00247   -0.00026    0.00214
 30 Cu   -0.00102   -0.00002    0.04626
 31 Cu   -0.00377    0.00030    0.04281
 32 Cu    0.00332   -0.00191    0.00228
 33 Cu    0.00242   -0.00111   -0.02606
 34 Cu   -0.00133    0.00010    0.00012
 35 Cu   -0.00220   -0.00056    0.00164
 36 Cu   -0.00304   -0.00230    0.00170
 37 Cu   -0.00375    0.00056    0.00468
 38 Cu    0.00141    0.00518    0.04367
 39 Cu    0.00066    0.00164    0.04642
 40 Cu   -0.00106    0.00131   -0.00961
 41 Cu    0.01223    0.00231   -0.01009
 42 Cu    0.00675    0.00182   -0.01283
 43 Cu   -0.00049    0.00021    0.00036
 44 Cu   -0.00055    0.00026    0.00132
 45 Cu   -0.00187   -0.00039    0.00355
 46 Cu   -0.00055    0.00013    0.00202
 47 Cu   -0.00185   -0.00049    0.00453
 48 H    -0.02455    0.00976   -0.00047
 49 H    -0.00775    0.01128   -0.01582
 50 H     0.01337   -0.02074   -0.02004
 51 H     0.00940   -0.01069    0.00457
 52 H     0.04568    0.00703    0.07422
 53 H    -0.01096    0.00650   -0.00487
 54 H     0.00107   -0.00317   -0.01178
 55 H    -0.00000   -0.02612   -0.00785
 56 H     0.03179   -0.06130    0.08481
 57 H     0.00512    0.00605   -0.01188
 58 H     0.00438    0.00892   -0.00579
 59 H    -0.00716    0.03060    0.00021
 60 H    -0.00110    0.01788   -0.01282
 61 H     0.00523    0.02530   -0.00362
 62 H     0.00369    0.03300   -0.00001
 63 H    -0.02699   -0.02752   -0.02007
 64 H     0.00307   -0.00221    0.00114
 65 O    -0.03167    0.00294   -0.00609
 66 O     0.00215   -0.00265    0.04465
 67 O    -0.00176    0.02802    0.01039
 68 O     0.01748   -0.04829    0.03158
 69 O    -0.00578    0.01001   -0.00424
 70 O     0.00607    0.02790    0.00387
 71 O    -0.00482    0.00135   -0.00885
 72 O     0.01277    0.07583    0.01908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171419    1.482666   14.199844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453587    3.703695   14.195019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741195    1.482862   14.203135    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027603    3.703666   14.200160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314683    4.441656   16.314232    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029858    2.223097   16.324979    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742926    4.444714   16.290328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460595    2.223460   16.313260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739093    5.932873   14.199045    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027297    8.158137   14.202010    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310074    5.929901   14.206706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593256    8.158212   14.201156    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602403    6.672785   16.306769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314045    8.903739   16.313756    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026624    6.674036   16.303907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308572    1.480502   14.202515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593965    3.705128   14.198057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172680    4.445684   16.296563    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599299    2.221185   16.307391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170339    5.932526   14.198705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455240    8.157793   14.196634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743275    8.900251   16.298792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456486    6.673883   16.307337    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173946    8.901260   16.295581    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164667    1.270925   20.070011    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125064    2.143651   18.983420    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848442    2.146913   20.654351    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819920    4.245801   19.854348    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927428    4.062871   18.724262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613756    3.587811   20.055678    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944549    4.659206   18.960259    ( 0.0000,  0.0000,  0.0000)
  55 H      4.411265    1.311043   20.600360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.405969    3.007975   20.433911    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467012    5.921592   20.736636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.791978    6.681477   20.954378    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801544    8.847032   20.044371    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997299    8.884954   19.000438    ( 0.0000,  0.0000,  0.0000)
  61 H      0.671431    7.968211   20.413941    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005976    8.637964   18.976991    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700343    5.745062   20.360555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611209    7.311758   20.536788    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304035    2.129001   19.968499    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831402    4.168888   19.720572    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106768    8.832506   19.950614    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856031    2.189289   20.974297    ( 0.0000,  0.0000,  0.0000)
  69 O      0.085951    6.784357   21.065954    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825832    8.890079   19.984412    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125732    4.449313   19.920273    ( 0.0000,  0.0000,  0.0000)
  72 O      5.117121    6.508136   20.839574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:31  -4.63   +inf  -266.918449    3             
iter:   2  15:30:34  -5.79  -3.85  -266.917715    3             
iter:   3  15:31:37  -6.30  -3.90  -266.917537    2             
iter:   4  15:32:40  -5.51  -4.10  -266.917362    3             
iter:   5  15:33:43  -6.06  -4.17  -266.917357    2             
iter:   6  15:34:46  -6.46  -4.37  -266.917251    2             
iter:   7  15:35:49  -6.12  -4.52  -266.917245    2             
iter:   8  15:36:52  -6.93  -4.64  -266.917264    2             
iter:   9  15:37:55  -7.22  -4.71  -266.917223    2             
iter:  10  15:38:58  -7.71  -4.79  -266.917228    2             

Converged after 10 iterations.

Dipole moment: (23.476371, 10.796134, 0.111294) |e|*Ang

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

Kinetic:       -620.246992
Potential:     +464.829257
External:        +0.000000
XC:            -122.177664
Entropy (-ST):   -0.553625
Local:          +10.954983
--------------------------
Free energy:   -267.194041
Extrapolated:  -266.917228

Fermi level: -2.23032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47439    0.22997
  0   295     -2.44184    0.22309
  0   296     -2.41789    0.21678
  0   297     -2.26841    0.14853

  1   294     -2.52935    0.23803
  1   295     -2.51431    0.23620
  1   296     -2.46765    0.22869
  1   297     -2.36738    0.19937


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00183    0.04184
  1 Cu    0.00266    0.00087    0.04261
  2 Cu    0.00034   -0.00190    0.04281
  3 Cu    0.00119    0.00213    0.04462
  4 Cu    0.00910   -0.00223   -0.01492
  5 Cu    0.00880    0.00330   -0.00822
  6 Cu    0.00412   -0.00337   -0.01409
  7 Cu    0.00235   -0.00195    0.00231
  8 Cu   -0.00320   -0.00156    0.00060
  9 Cu   -0.00196    0.00006   -0.00042
 10 Cu   -0.00077   -0.00124    0.00062
 11 Cu   -0.00036   -0.00045   -0.00018
 12 Cu   -0.00274   -0.00165    0.00362
 13 Cu   -0.00294   -0.00051    0.00035
 14 Cu   -0.00157    0.00113   -0.00937
 15 Cu   -0.00280   -0.00190   -0.00507
 16 Cu   -0.00008    0.00047    0.04496
 17 Cu    0.00195    0.00214    0.03788
 18 Cu    0.00018    0.00364    0.04017
 19 Cu   -0.00200    0.00254    0.04366
 20 Cu    0.00307   -0.00813   -0.00038
 21 Cu    0.00912    0.00383    0.00147
 22 Cu   -0.00230    0.00677   -0.00224
 23 Cu   -0.00135    0.00262   -0.00122
 24 Cu   -0.00097    0.00105    0.00284
 25 Cu   -0.00079    0.00007    0.00278
 26 Cu   -0.00166   -0.00051    0.00358
 27 Cu   -0.00191   -0.00147    0.00228
 28 Cu   -0.00238    0.00007    0.00422
 29 Cu   -0.00196    0.00027    0.00212
 30 Cu   -0.00021    0.00089    0.04523
 31 Cu   -0.00273    0.00078    0.04184
 32 Cu    0.00404   -0.00065    0.00246
 33 Cu    0.00077   -0.00145   -0.02672
 34 Cu   -0.00060   -0.00140    0.00139
 35 Cu   -0.00117   -0.00001    0.00172
 36 Cu   -0.00159   -0.00147    0.00078
 37 Cu   -0.00281   -0.00058    0.00424
 38 Cu    0.00081    0.00381    0.04296
 39 Cu    0.00087    0.00186    0.04553
 40 Cu   -0.00077    0.00170   -0.00939
 41 Cu    0.01213    0.00207   -0.01037
 42 Cu    0.00658    0.00247   -0.01265
 43 Cu   -0.00145    0.00038    0.00273
 44 Cu   -0.00164    0.00114    0.00280
 45 Cu   -0.00205    0.00059    0.00453
 46 Cu   -0.00194   -0.00011    0.00160
 47 Cu   -0.00297   -0.00078    0.00381
 48 H    -0.02411    0.00898   -0.00006
 49 H    -0.00847    0.01035   -0.01395
 50 H     0.01503   -0.02140   -0.02006
 51 H     0.00427   -0.00394    0.00806
 52 H     0.04571    0.01241    0.06052
 53 H    -0.01075    0.00774   -0.00542
 54 H     0.00189   -0.00415   -0.01172
 55 H    -0.00129   -0.02613   -0.01015
 56 H     0.03183   -0.05834    0.08855
 57 H     0.00066    0.01289   -0.00968
 58 H    -0.00596    0.00676   -0.00785
 59 H    -0.00617    0.03296    0.00030
 60 H    -0.00261    0.02077   -0.00462
 61 H     0.00539    0.02450   -0.00221
 62 H     0.00531    0.03423    0.00664
 63 H    -0.01985   -0.01501   -0.00945
 64 H     0.01323   -0.01460    0.00615
 65 O    -0.03239    0.00394   -0.00801
 66 O     0.01237    0.00771    0.06011
 67 O    -0.00007    0.02717    0.00110
 68 O     0.01561   -0.04099    0.03409
 69 O     0.01085    0.00658   -0.00564
 70 O     0.00338    0.02821   -0.00755
 71 O    -0.00775   -0.00078   -0.00687
 72 O    -0.00780    0.06790   -0.00015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171474    1.483028   14.199873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453630    3.704026   14.195031    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741273    1.483199   14.203195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027628    3.703984   14.200186    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314624    4.442161   16.314392    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029792    2.223810   16.325399    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743006    4.445236   16.290269    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460714    2.224080   16.313498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739143    5.933212   14.199033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027330    8.158483   14.202005    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310061    5.930225   14.206720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593294    8.158594   14.201123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602387    6.673379   16.306792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314018    8.904435   16.313972    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026638    6.674676   16.303988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308541    1.480873   14.202588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593933    3.705463   14.198035    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172663    4.446189   16.296594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599294    2.221831   16.307618    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170390    5.932874   14.198659    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455329    8.158165   14.196625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743374    8.900876   16.299001    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456545    6.674473   16.307368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174040    8.901919   16.295790    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164986    1.271121   20.069924    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125700    2.144213   18.983356    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849045    2.144415   20.654796    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820453    4.240740   19.850893    ( 0.0000,  0.0000,  0.0000)
  52 H      3.928889    4.053615   18.722430    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613986    3.588194   20.055993    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943887    4.660377   18.961115    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412303    1.307072   20.601196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406204    3.003453   20.434030    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465512    5.921832   20.737898    ( 0.0000,  0.0000,  0.0000)
  58 H      6.788785    6.680009   20.953650    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801234    8.845506   20.044287    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997313    8.882416   19.000160    ( 0.0000,  0.0000,  0.0000)
  61 H      0.670006    7.968442   20.413761    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005611    8.637804   18.977201    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699059    5.741030   20.357138    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609529    7.307591   20.537129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304225    2.129012   19.968530    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831884    4.163232   19.718357    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106658    8.831891   19.950745    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856653    2.185404   20.975147    ( 0.0000,  0.0000,  0.0000)
  69 O      0.082896    6.784309   21.065637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825911    8.888602   19.984159    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126491    4.449250   19.920639    ( 0.0000,  0.0000,  0.0000)
  72 O      5.114812    6.506814   20.839541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:48  -4.58   +inf  -266.917447    3             
iter:   2  15:43:51  -5.97  -3.90  -266.917334    3             
iter:   3  15:44:54  -5.63  -4.00  -266.917184    3             
iter:   4  15:45:57  -6.17  -4.00  -266.917233    2             
iter:   5  15:47:00  -6.38  -4.05  -266.916967    2             
iter:   6  15:48:03  -6.55  -4.28  -266.916960    2             
iter:   7  15:49:05  -6.35  -4.54  -266.917046    2             
iter:   8  15:50:08  -7.79  -4.55  -266.917032    2             

Converged after 8 iterations.

Dipole moment: (23.641602, 10.984261, 0.109126) |e|*Ang

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

Kinetic:       -620.399076
Potential:     +464.959708
External:        +0.000000
XC:            -122.153115
Entropy (-ST):   -0.553562
Local:          +10.952233
--------------------------
Free energy:   -267.193813
Extrapolated:  -266.917032

Fermi level: -2.23137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47529    0.22994
  0   295     -2.44295    0.22311
  0   296     -2.41899    0.21679
  0   297     -2.26948    0.14853

  1   294     -2.53039    0.23803
  1   295     -2.51515    0.23617
  1   296     -2.46877    0.22871
  1   297     -2.36852    0.19940


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00093    0.04387
  1 Cu    0.00317    0.00143    0.04450
  2 Cu   -0.00062   -0.00174    0.04516
  3 Cu    0.00087    0.00297    0.04720
  4 Cu    0.00830   -0.00151   -0.01486
  5 Cu    0.00776    0.00370   -0.00724
  6 Cu    0.00475   -0.00327   -0.01366
  7 Cu    0.00334   -0.00140    0.00279
  8 Cu   -0.00352   -0.00193    0.00109
  9 Cu   -0.00311   -0.00064   -0.00143
 10 Cu   -0.00177   -0.00134    0.00093
 11 Cu    0.00046   -0.00116   -0.00033
 12 Cu   -0.00200   -0.00181    0.00620
 13 Cu   -0.00174   -0.00290    0.00246
 14 Cu   -0.00158    0.00156   -0.00559
 15 Cu   -0.00415   -0.00438   -0.00239
 16 Cu    0.00124    0.00006    0.04646
 17 Cu    0.00241    0.00159    0.04039
 18 Cu   -0.00036    0.00274    0.04260
 19 Cu   -0.00075    0.00220    0.04556
 20 Cu    0.00486   -0.00781    0.00017
 21 Cu    0.00949    0.00345    0.00244
 22 Cu   -0.00111    0.00717   -0.00195
 23 Cu   -0.00195    0.00344   -0.00130
 24 Cu   -0.00079    0.00026    0.00368
 25 Cu   -0.00015    0.00037    0.00257
 26 Cu   -0.00108   -0.00087    0.00367
 27 Cu   -0.00178   -0.00078    0.00456
 28 Cu   -0.00194   -0.00010    0.00730
 29 Cu   -0.00188    0.00102    0.00526
 30 Cu    0.00099    0.00106    0.04820
 31 Cu   -0.00290    0.00113    0.04413
 32 Cu    0.00419   -0.00068    0.00294
 33 Cu    0.00092   -0.00047   -0.02621
 34 Cu    0.00057   -0.00155    0.00183
 35 Cu   -0.00078   -0.00076    0.00179
 36 Cu   -0.00219   -0.00201    0.00359
 37 Cu   -0.00254   -0.00270    0.00667
 38 Cu    0.00004    0.00400    0.04529
 39 Cu   -0.00080    0.00093    0.04825
 40 Cu   -0.00198    0.00168   -0.00824
 41 Cu    0.01166    0.00226   -0.00861
 42 Cu    0.00505    0.00192   -0.01227
 43 Cu   -0.00159    0.00075    0.00194
 44 Cu   -0.00267    0.00040    0.00403
 45 Cu   -0.00291   -0.00010    0.00749
 46 Cu   -0.00208    0.00151    0.00431
 47 Cu   -0.00273   -0.00098    0.00629
 48 H    -0.02371    0.00852   -0.00012
 49 H    -0.00870    0.01005   -0.01301
 50 H     0.01359   -0.02506   -0.01870
 51 H    -0.00163   -0.00283    0.01060
 52 H     0.04575    0.00889    0.06074
 53 H    -0.01210    0.00536   -0.00517
 54 H     0.00245   -0.00434   -0.00808
 55 H    -0.00358   -0.03295   -0.01427
 56 H     0.03277   -0.06265    0.09327
 57 H     0.00018    0.00901   -0.01038
 58 H     0.00188    0.00832   -0.00772
 59 H     0.00799    0.03472   -0.00123
 60 H    -0.00293    0.02110   -0.00258
 61 H     0.00411    0.02235   -0.00137
 62 H     0.00501    0.03237    0.00126
 63 H     0.03525    0.08602    0.05533
 64 H    -0.04291    0.07262   -0.02750
 65 O    -0.03056    0.00538   -0.01010
 66 O     0.01968   -0.00710    0.05580
 67 O     0.00015    0.03090    0.00537
 68 O     0.01991   -0.02987    0.03606
 69 O    -0.00417    0.00560   -0.00367
 70 O    -0.01664    0.02614   -0.01118
 71 O    -0.00817    0.00453   -0.00998
 72 O    -0.00901   -0.14353   -0.03494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171483    1.483431   14.199989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453593    3.704406   14.195040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741302    1.483576   14.203338    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027676    3.704339   14.200242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314562    4.442763   16.314733    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029690    2.224581   16.326061    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743062    4.445899   16.290216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460769    2.224722   16.313900    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739142    5.933679   14.199059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027357    8.158895   14.202100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310064    5.930641   14.206800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593331    8.159045   14.201182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602345    6.674120   16.306905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313963    8.905281   16.314379    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026634    6.675499   16.304215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308525    1.481293   14.202762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593904    3.705849   14.198062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172596    4.446775   16.296750    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599257    2.222511   16.308027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170409    5.933318   14.198657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455348    8.158604   14.196737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743409    8.901620   16.299411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456554    6.675263   16.307501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174100    8.902705   16.296152    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165325    1.271355   20.069826    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126330    2.144825   18.983304    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849808    2.141257   20.655458    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821027    4.235032   19.846496    ( 0.0000,  0.0000,  0.0000)
  52 H      3.930904    4.042345   18.719871    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614255    3.588547   20.056289    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943153    4.661690   18.962221    ( 0.0000,  0.0000,  0.0000)
  55 H      4.413402    1.302122   20.602055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406771    2.997907   20.434814    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463657    5.922161   20.739381    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785020    6.678315   20.952658    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801366    8.844034   20.044147    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997348    8.879691   18.999997    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668302    7.968736   20.413596    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005232    8.637678   18.977372    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699410    5.739785   20.355486    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605712    7.305479   20.536399    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304413    2.129085   19.968430    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833068    4.156048   19.715593    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106562    8.831336   19.950943    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857582    2.181218   20.976505    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078964    6.784215   21.065314    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825335    8.886833   19.983594    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127326    4.449326   19.920927    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111708    6.497915   20.838056    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:11  -4.26   +inf  -266.918645    3             
iter:   2  15:59:14  -5.50  -3.57  -266.917517    3             
iter:   3  16:00:17  -5.63  -3.79  -266.917078    3             
iter:   4  16:01:20  -5.66  -3.75  -266.916920    3             
iter:   5  16:02:23  -5.51  -3.92  -266.916659    3             
iter:   6  16:03:26  -6.15  -4.17  -266.916487    3             
iter:   7  16:04:29  -5.54  -4.29  -266.916599    3             
iter:   8  16:05:32  -7.16  -4.44  -266.916561    2             
iter:   9  16:06:35  -5.96  -4.52  -266.916463    2             
iter:  10  16:07:38  -7.22  -4.77  -266.916458    2             
iter:  11  16:08:41  -7.86  -4.80  -266.916459    2             

Converged after 11 iterations.

Dipole moment: (23.859569, 11.184380, 0.110117) |e|*Ang

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

Kinetic:       -620.127338
Potential:     +464.717459
External:        +0.000000
XC:            -122.187485
Entropy (-ST):   -0.553608
Local:          +10.957709
--------------------------
Free energy:   -267.193263
Extrapolated:  -266.916459

Fermi level: -2.23096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47491    0.22995
  0   295     -2.44271    0.22315
  0   296     -2.41873    0.21684
  0   297     -2.26922    0.14863

  1   294     -2.53005    0.23804
  1   295     -2.51437    0.23612
  1   296     -2.46852    0.22874
  1   297     -2.36816    0.19943


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00113    0.04269
  1 Cu    0.00295    0.00121    0.04325
  2 Cu   -0.00021   -0.00163    0.04390
  3 Cu    0.00101    0.00260    0.04572
  4 Cu    0.00860   -0.00162   -0.01441
  5 Cu    0.00813    0.00409   -0.00704
  6 Cu    0.00454   -0.00313   -0.01345
  7 Cu    0.00302   -0.00109    0.00313
  8 Cu   -0.00358   -0.00183    0.00018
  9 Cu   -0.00284   -0.00021   -0.00155
 10 Cu   -0.00157   -0.00148   -0.00031
 11 Cu    0.00014   -0.00056   -0.00098
 12 Cu   -0.00172   -0.00044    0.00257
 13 Cu   -0.00208   -0.00143   -0.00043
 14 Cu   -0.00166    0.00134   -0.00777
 15 Cu   -0.00356   -0.00279   -0.00520
 16 Cu    0.00075    0.00012    0.04545
 17 Cu    0.00222    0.00168    0.03895
 18 Cu   -0.00013    0.00293    0.04124
 19 Cu   -0.00120    0.00225    0.04434
 20 Cu    0.00422   -0.00746    0.00065
 21 Cu    0.00938    0.00388    0.00250
 22 Cu   -0.00158    0.00735   -0.00152
 23 Cu   -0.00166    0.00290   -0.00128
 24 Cu   -0.00066    0.00067    0.00275
 25 Cu   -0.00024    0.00018    0.00258
 26 Cu   -0.00141   -0.00086    0.00365
 27 Cu   -0.00173   -0.00170    0.00151
 28 Cu   -0.00166   -0.00186    0.00263
 29 Cu   -0.00142    0.00033    0.00059
 30 Cu    0.00050    0.00116    0.04660
 31 Cu   -0.00282    0.00100    0.04293
 32 Cu    0.00414   -0.00010    0.00343
 33 Cu    0.00081   -0.00060   -0.02600
 34 Cu    0.00042   -0.00179    0.00069
 35 Cu   -0.00064   -0.00038    0.00144
 36 Cu   -0.00230   -0.00046   -0.00075
 37 Cu   -0.00249   -0.00158    0.00193
 38 Cu    0.00029    0.00381    0.04399
 39 Cu   -0.00016    0.00128    0.04670
 40 Cu   -0.00143    0.00229   -0.00818
 41 Cu    0.01181    0.00271   -0.00867
 42 Cu    0.00562    0.00245   -0.01207
 43 Cu   -0.00177    0.00047    0.00249
 44 Cu   -0.00256    0.00075    0.00275
 45 Cu   -0.00282   -0.00127    0.00300
 46 Cu   -0.00245    0.00093    0.00021
 47 Cu   -0.00317   -0.00237    0.00170
 48 H    -0.02422    0.00964   -0.00111
 49 H    -0.01078    0.00899   -0.01747
 50 H     0.01293   -0.02297   -0.01816
 51 H     0.01974   -0.00172    0.01380
 52 H     0.04320    0.01581    0.07493
 53 H    -0.01026    0.00858   -0.00632
 54 H     0.00211   -0.00413   -0.01589
 55 H     0.00336   -0.01266   -0.00852
 56 H     0.02474   -0.04705    0.08606
 57 H     0.00006    0.00417   -0.01294
 58 H     0.00738    0.00284   -0.00807
 59 H    -0.01559    0.03469   -0.00102
 60 H    -0.00178    0.02389   -0.01632
 61 H     0.00543    0.02264   -0.00167
 62 H     0.00506    0.03145   -0.00101
 63 H    -0.08811   -0.14145   -0.08956
 64 H     0.07058   -0.11128    0.03916
 65 O    -0.02721    0.00321   -0.00132
 66 O    -0.01339   -0.03645    0.03742
 67 O    -0.00246    0.02887    0.00950
 68 O     0.01724   -0.05757    0.03826
 69 O    -0.01329    0.01375   -0.00070
 70 O     0.01608    0.01279    0.01146
 71 O    -0.00961   -0.00082    0.00181
 72 O     0.00387    0.30407    0.05689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171426    1.483883   14.200154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453468    3.704857   14.195029    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741280    1.483992   14.203515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027738    3.704757   14.200293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314500    4.443540   16.315096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029513    2.225492   16.326860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743084    4.446736   16.289942    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460766    2.225465   16.314329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739092    5.934271   14.199110    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027374    8.159403   14.202260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310074    5.931149   14.206953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593340    8.159571   14.201343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602266    6.674983   16.306971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313874    8.906212   16.314776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026624    6.676496   16.304378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308509    1.481758   14.202999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593877    3.706311   14.198123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172456    4.447525   16.296827    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599168    2.223285   16.308415    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170379    5.933858   14.198728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455289    8.159140   14.196921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743365    8.902440   16.299836    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456480    6.676249   16.307544    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174089    8.903564   16.296468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165629    1.271696   20.069675    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126826    2.145455   18.983052    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850729    2.137501   20.656354    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822708    4.228702   19.841111    ( 0.0000,  0.0000,  0.0000)
  52 H      3.933532    4.029219   18.717149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614659    3.589032   20.056493    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942296    4.663163   18.963196    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414879    1.297088   20.603201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407412    2.991919   20.436039    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461452    5.922363   20.740954    ( 0.0000,  0.0000,  0.0000)
  58 H      6.780938    6.676126   20.951362    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800875    8.842680   20.043965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997474    8.876962   18.999335    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666383    7.969147   20.413432    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004853    8.637610   18.977408    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695759    5.730948   20.348968    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604911    7.297016   20.537639    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304709    2.129129   19.968603    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833539    4.145876   19.711352    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106359    8.830804   19.951419    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858739    2.175420   20.978527    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073712    6.784446   21.065111    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825589    8.884190   19.983767    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128197    4.449296   19.921634    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108364    6.501798   20.839289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:56  -4.07   +inf  -266.917125    3             
iter:   2  16:12:58  -5.45  -3.58  -266.916492    3             
iter:   3  16:14:01  -4.99  -3.71  -266.915635    3             
iter:   4  16:15:04  -5.41  -3.69  -266.915508    3             
iter:   5  16:16:07  -5.75  -3.73  -266.914508    3             
iter:   6  16:17:10  -6.10  -4.10  -266.914498    2             
iter:   7  16:18:13  -5.88  -4.35  -266.914656    2             
iter:   8  16:19:16  -7.34  -4.32  -266.914594    2             
iter:   9  16:20:19  -5.88  -4.41  -266.914499    2             
iter:  10  16:21:22  -7.42  -4.66  -266.914493    2             

Converged after 10 iterations.

Dipole moment: (24.162486, 11.438672, 0.108003) |e|*Ang

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

Kinetic:       -620.250188
Potential:     +464.806534
External:        +0.000000
XC:            -122.148001
Entropy (-ST):   -0.553634
Local:          +10.953979
--------------------------
Free energy:   -267.191310
Extrapolated:  -266.914493

Fermi level: -2.23306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47698    0.22994
  0   295     -2.44497    0.22319
  0   296     -2.42096    0.21687
  0   297     -2.27141    0.14868

  1   294     -2.53220    0.23805
  1   295     -2.51604    0.23607
  1   296     -2.47075    0.22876
  1   297     -2.37019    0.19940


No gap

Forces in eV/Ang:
  0 Cu    0.00080   -0.00070    0.04124
  1 Cu    0.00292    0.00107    0.04171
  2 Cu   -0.00046   -0.00166    0.04245
  3 Cu    0.00127    0.00261    0.04436
  4 Cu    0.00853   -0.00155   -0.01503
  5 Cu    0.00805    0.00457   -0.00723
  6 Cu    0.00444   -0.00325   -0.01369
  7 Cu    0.00324   -0.00051    0.00281
  8 Cu   -0.00357   -0.00135   -0.00010
  9 Cu   -0.00262   -0.00016   -0.00156
 10 Cu   -0.00140   -0.00094   -0.00066
 11 Cu    0.00032   -0.00040   -0.00120
 12 Cu   -0.00166   -0.00110   -0.00500
 13 Cu   -0.00229   -0.00143   -0.00463
 14 Cu   -0.00330   -0.00065   -0.01157
 15 Cu   -0.00335   -0.00094   -0.00737
 16 Cu    0.00096    0.00004    0.04369
 17 Cu    0.00228    0.00177    0.03730
 18 Cu   -0.00016    0.00250    0.03974
 19 Cu   -0.00077    0.00240    0.04263
 20 Cu    0.00451   -0.00676    0.00030
 21 Cu    0.00944    0.00406    0.00248
 22 Cu   -0.00140    0.00777   -0.00189
 23 Cu   -0.00134    0.00272   -0.00131
 24 Cu   -0.00070    0.00028    0.00286
 25 Cu   -0.00059   -0.00020    0.00268
 26 Cu   -0.00173   -0.00125    0.00354
 27 Cu   -0.00130   -0.00082   -0.00378
 28 Cu   -0.00113   -0.00233   -0.00062
 29 Cu   -0.00131    0.00088   -0.00511
 30 Cu    0.00066    0.00122    0.04538
 31 Cu   -0.00304    0.00075    0.04154
 32 Cu    0.00390    0.00016    0.00308
 33 Cu    0.00089   -0.00040   -0.02649
 34 Cu    0.00030   -0.00139    0.00031
 35 Cu   -0.00098   -0.00037    0.00168
 36 Cu   -0.00078   -0.00083   -0.00587
 37 Cu   -0.00214   -0.00219   -0.00268
 38 Cu    0.00014    0.00393    0.04238
 39 Cu   -0.00064    0.00119    0.04535
 40 Cu   -0.00181    0.00290   -0.00838
 41 Cu    0.01183    0.00355   -0.00852
 42 Cu    0.00535    0.00259   -0.01274
 43 Cu   -0.00173    0.00009    0.00265
 44 Cu   -0.00229    0.00029    0.00243
 45 Cu   -0.00215   -0.00124   -0.00100
 46 Cu   -0.00290   -0.00004   -0.00508
 47 Cu   -0.00437   -0.00259   -0.00196
 48 H    -0.02083    0.00352    0.00033
 49 H    -0.00894    0.00697   -0.00232
 50 H     0.01233   -0.02761   -0.01533
 51 H    -0.01499    0.00121    0.02197
 52 H     0.04418    0.01449    0.03543
 53 H    -0.01455    0.00020   -0.00368
 54 H     0.00585   -0.00743   -0.00096
 55 H    -0.00505   -0.03282   -0.01574
 56 H     0.02926   -0.06560    0.09629
 57 H    -0.01077    0.02855   -0.00308
 58 H    -0.02034    0.01302   -0.00940
 59 H     0.01146    0.03656   -0.00124
 60 H    -0.00704    0.02583    0.01910
 61 H     0.00379    0.02392   -0.00073
 62 H     0.00702    0.03333    0.01385
 63 H     0.13836    0.28780    0.18689
 64 H    -0.15955    0.26638   -0.10034
 65 O    -0.03193    0.00670   -0.01789
 66 O     0.02506   -0.02638    0.07774
 67 O    -0.00681    0.02662   -0.00544
 68 O     0.01880   -0.02500    0.03768
 69 O     0.03180   -0.01165   -0.00824
 70 O    -0.01579    0.03296   -0.03206
 71 O    -0.00500    0.01024   -0.01596
 72 O    -0.00516   -0.54578   -0.09574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171277    1.484409   14.200356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453237    3.705384   14.194971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741204    1.484475   14.203709    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027829    3.705245   14.200307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314436    4.444475   16.315104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029222    2.226563   16.327604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742974    4.447699   16.289075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460691    2.226413   16.314643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738996    5.935016   14.199157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027370    8.160003   14.202501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310066    5.931741   14.207193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593291    8.160160   14.201615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602154    6.676021   16.306725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313757    8.907215   16.315010    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026604    6.677725   16.304181    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308480    1.482290   14.203286    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593825    3.706853   14.198231    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172295    4.448432   16.296543    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599019    2.224130   16.308557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170283    5.934486   14.198888    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455149    8.159764   14.197167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743252    8.903346   16.300086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456270    6.677407   16.307215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173917    8.904487   16.296551    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166002    1.271870   20.069547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127223    2.146029   18.983336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851830    2.132857   20.657585    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823915    4.221888   19.834993    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937062    4.014049   18.712308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614992    3.589262   20.056704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941465    4.664634   18.964734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416327    1.290954   20.604258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408484    2.984394   20.438428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458371    5.923668   20.743071    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775180    6.673931   20.949657    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801078    8.841655   20.043743    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997442    8.874426   18.999928    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664187    7.969815   20.413315    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004594    8.637808   18.978061    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699187    5.735586   20.351144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595784    7.300784   20.533973    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304795    2.129331   19.968227    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835266    4.133035   19.707569    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105825    8.830277   19.951467    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860263    2.169481   20.981303    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069360    6.783759   21.064644    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825138    8.881719   19.982557    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129352    4.449716   19.921828    ( 0.0000,  0.0000,  0.0000)
  72 O      5.104338    6.476719   20.835756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:19  -3.62   +inf  -266.923581    3             
iter:   2  16:28:22  -4.30  -3.04  -266.916965    3             
iter:   3  16:29:25  -5.00  -3.14  -266.909237    3             
iter:   4  16:30:28  -4.39  -3.44  -266.905163    3             
iter:   5  16:31:31  -5.10  -3.50  -266.903109    3             
iter:   6  16:32:34  -5.52  -3.71  -266.902695    3             
iter:   7  16:33:37  -5.30  -4.05  -266.903162    3             
iter:   8  16:34:40  -6.60  -4.01  -266.903093    2             
iter:   9  16:35:43  -5.39  -4.03  -266.902795    3             
iter:  10  16:36:46  -6.44  -4.33  -266.902766    2             
iter:  11  16:37:49  -6.74  -4.52  -266.902687    2             
iter:  12  16:38:52  -6.66  -4.54  -266.902737    2             
iter:  13  16:39:55  -6.97  -4.81  -266.902690    2             
iter:  14  16:40:58  -7.53  -4.79  -266.902712    2             

Converged after 14 iterations.

Dipole moment: (24.415894, 11.678404, 0.110146) |e|*Ang

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

Kinetic:       -620.202923
Potential:     +464.806698
External:        +0.000000
XC:            -122.187282
Entropy (-ST):   -0.553610
Local:          +10.957600
--------------------------
Free energy:   -267.179517
Extrapolated:  -266.902712

Fermi level: -2.23150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47522    0.22990
  0   295     -2.44338    0.22318
  0   296     -2.41935    0.21686
  0   297     -2.26978    0.14863

  1   294     -2.53058    0.23804
  1   295     -2.51422    0.23603
  1   296     -2.46926    0.22877
  1   297     -2.36857    0.19937


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00087    0.04093
  1 Cu    0.00316    0.00101    0.04131
  2 Cu   -0.00036   -0.00136    0.04191
  3 Cu    0.00081    0.00240    0.04368
  4 Cu    0.00888   -0.00161   -0.01371
  5 Cu    0.00801    0.00531   -0.00643
  6 Cu    0.00458   -0.00314   -0.01311
  7 Cu    0.00325    0.00011    0.00416
  8 Cu   -0.00297   -0.00125    0.00044
  9 Cu   -0.00126   -0.00094   -0.00039
 10 Cu   -0.00070   -0.00069    0.00026
 11 Cu   -0.00079   -0.00114   -0.00074
 12 Cu   -0.00129    0.00031    0.00021
 13 Cu   -0.00067   -0.00303   -0.00612
 14 Cu   -0.00244    0.00217   -0.00833
 15 Cu   -0.00440   -0.00304   -0.00852
 16 Cu    0.00088   -0.00006    0.04356
 17 Cu    0.00219    0.00169    0.03666
 18 Cu   -0.00001    0.00270    0.03919
 19 Cu   -0.00104    0.00230    0.04225
 20 Cu    0.00407   -0.00631    0.00145
 21 Cu    0.00968    0.00457    0.00282
 22 Cu   -0.00208    0.00786   -0.00120
 23 Cu   -0.00080    0.00150   -0.00124
 24 Cu   -0.00093    0.00218    0.00219
 25 Cu   -0.00117   -0.00056    0.00177
 26 Cu   -0.00237   -0.00016    0.00315
 27 Cu   -0.00143   -0.00153    0.00272
 28 Cu   -0.00136   -0.00227    0.00059
 29 Cu   -0.00187   -0.00030   -0.00016
 30 Cu    0.00060    0.00149    0.04454
 31 Cu   -0.00281    0.00084    0.04101
 32 Cu    0.00371    0.00101    0.00400
 33 Cu    0.00026   -0.00070   -0.02619
 34 Cu   -0.00092   -0.00162    0.00079
 35 Cu   -0.00125   -0.00116    0.00162
 36 Cu   -0.00212    0.00069   -0.00339
 37 Cu   -0.00227   -0.00211   -0.00098
 38 Cu    0.00009    0.00350    0.04173
 39 Cu   -0.00028    0.00144    0.04456
 40 Cu   -0.00161    0.00364   -0.00789
 41 Cu    0.01192    0.00428   -0.00830
 42 Cu    0.00563    0.00325   -0.01225
 43 Cu   -0.00164   -0.00037    0.00244
 44 Cu   -0.00148    0.00202    0.00142
 45 Cu   -0.00230   -0.00135    0.00182
 46 Cu   -0.00219   -0.00011    0.00030
 47 Cu   -0.00395   -0.00229    0.00176
 48 H    -0.02636    0.01489   -0.00357
 49 H    -0.01476    0.00765   -0.02904
 50 H     0.01109   -0.02127   -0.01338
 51 H     0.02163   -0.00821    0.02342
 52 H     0.03296    0.02382    0.10064
 53 H    -0.00185    0.02338   -0.00696
 54 H     0.00252   -0.00235   -0.02339
 55 H     0.01304    0.00647    0.00199
 56 H     0.00906   -0.03054    0.07230
 57 H     0.01676   -0.04375   -0.03183
 58 H     0.04599   -0.01045   -0.00471
 59 H    -0.02149    0.03047   -0.00170
 60 H     0.00409    0.02636   -0.05920
 61 H     0.00658    0.01782   -0.00172
 62 H     0.00299    0.02519   -0.01906
 63 H    -0.35965   -0.65220   -0.42501
 64 H     0.34365   -0.56176    0.19948
 65 O    -0.02012   -0.00392    0.01408
 66 O    -0.02078   -0.05878    0.00485
 67 O     0.00716    0.03384    0.02642
 68 O     0.01918   -0.06227    0.04651
 69 O    -0.06668    0.06929    0.01188
 70 O     0.01534    0.00076    0.05596
 71 O    -0.01963   -0.01586    0.01154
 72 O    -0.00417    1.31159    0.23786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171260    1.484422   14.200367    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453225    3.705387   14.194965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741198    1.484488   14.203721    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027825    3.705248   14.200297    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314438    4.444517   16.315085    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029211    2.226577   16.327573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742953    4.447757   16.288956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460661    2.226429   16.314596    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738991    5.935039   14.199147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027362    8.160041   14.202511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310055    5.931752   14.207202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593270    8.160182   14.201635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602143    6.676044   16.306732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313746    8.907227   16.314992    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026595    6.677759   16.304159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308463    1.482298   14.203301    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593815    3.706858   14.198240    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172273    4.448476   16.296493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599001    2.224141   16.308527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170269    5.934498   14.198905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455138    8.159800   14.197170    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743232    8.903359   16.300082    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456246    6.677441   16.307195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173884    8.904499   16.296545    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165928    1.271964   20.069512    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127125    2.146033   18.983153    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851866    2.132740   20.657644    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824212    4.221720   19.834887    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937177    4.013801   18.712632    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615101    3.589462   20.056662    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941434    4.664678   18.964592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416501    1.291144   20.604404    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408395    2.984414   20.438497    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458498    5.923144   20.742858    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775562    6.673699   20.949622    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800874    8.841704   20.043733    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997525    8.874511   18.999363    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664177    7.969828   20.413313    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004585    8.637817   18.977847    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695414    5.728520   20.346530    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599372    7.294639   20.536111    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304840    2.129258   19.968444    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835055    4.132199   19.706967    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105904    8.830391   19.951718    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860358    2.169051   20.981577    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068547    6.784424   21.064796    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825319    8.881461   19.983194    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129248    4.449536   19.921994    ( 0.0000,  0.0000,  0.0000)
  72 O      5.104226    6.490315   20.838276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:43  -4.15   +inf  -266.922627    3             
iter:   2  16:43:46  -5.38  -3.52  -266.921771    3             
iter:   3  16:44:49  -5.40  -3.60  -266.921388    3             
iter:   4  16:45:52  -4.80  -3.50  -266.918830    3             
iter:   5  16:46:55  -5.64  -3.75  -266.918217    3             
iter:   6  16:47:58  -6.01  -4.11  -266.918117    2             
iter:   7  16:49:01  -6.15  -4.36  -266.917995    2             
iter:   8  16:50:04  -6.92  -4.29  -266.917984    2             
iter:   9  16:51:07  -6.37  -4.36  -266.918069    2             
iter:  10  16:52:10  -7.72  -4.77  -266.918042    2             

Converged after 10 iterations.

Dipole moment: (24.466687, 11.680087, 0.107167) |e|*Ang

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

Kinetic:       -620.547087
Potential:     +465.068973
External:        +0.000000
XC:            -122.115839
Entropy (-ST):   -0.553607
Local:          +10.952714
--------------------------
Free energy:   -267.194845
Extrapolated:  -266.918042

Fermi level: -2.23390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47756    0.22989
  0   295     -2.44577    0.22318
  0   296     -2.42176    0.21686
  0   297     -2.27216    0.14862

  1   294     -2.53300    0.23804
  1   295     -2.51665    0.23604
  1   296     -2.47166    0.22877
  1   297     -2.37086    0.19933


No gap

Forces in eV/Ang:
  0 Cu    0.00085   -0.00040    0.04092
  1 Cu    0.00341    0.00084    0.04125
  2 Cu   -0.00086   -0.00123    0.04203
  3 Cu    0.00061    0.00233    0.04357
  4 Cu    0.00892   -0.00194   -0.01436
  5 Cu    0.00778    0.00540   -0.00705
  6 Cu    0.00474   -0.00344   -0.01366
  7 Cu    0.00354    0.00023    0.00348
  8 Cu   -0.00308   -0.00094    0.00060
  9 Cu   -0.00108   -0.00054    0.00052
 10 Cu   -0.00047   -0.00030    0.00091
 11 Cu   -0.00045   -0.00064    0.00052
 12 Cu   -0.00116   -0.00068   -0.00470
 13 Cu   -0.00071   -0.00270   -0.00741
 14 Cu   -0.00352    0.00095   -0.01004
 15 Cu   -0.00432   -0.00130   -0.00839
 16 Cu    0.00137   -0.00033    0.04339
 17 Cu    0.00228    0.00187    0.03657
 18 Cu   -0.00014    0.00225    0.03897
 19 Cu   -0.00042    0.00252    0.04222
 20 Cu    0.00448   -0.00597    0.00090
 21 Cu    0.01003    0.00446    0.00259
 22 Cu   -0.00205    0.00794   -0.00184
 23 Cu   -0.00040    0.00122    0.00009
 24 Cu   -0.00091    0.00126    0.00317
 25 Cu   -0.00133   -0.00105    0.00301
 26 Cu   -0.00248   -0.00094    0.00333
 27 Cu   -0.00137   -0.00140    0.00084
 28 Cu   -0.00152   -0.00234    0.00202
 29 Cu   -0.00191    0.00024   -0.00212
 30 Cu    0.00103    0.00171    0.04454
 31 Cu   -0.00286    0.00061    0.04091
 32 Cu    0.00361    0.00093    0.00308
 33 Cu    0.00003   -0.00089   -0.02709
 34 Cu   -0.00099   -0.00104    0.00119
 35 Cu   -0.00174   -0.00072    0.00270
 36 Cu   -0.00110   -0.00008   -0.00402
 37 Cu   -0.00226   -0.00184   -0.00095
 38 Cu   -0.00024    0.00337    0.04148
 39 Cu   -0.00099    0.00149    0.04450
 40 Cu   -0.00211    0.00392   -0.00843
 41 Cu    0.01193    0.00467   -0.00858
 42 Cu    0.00521    0.00316   -0.01284
 43 Cu   -0.00181   -0.00067    0.00340
 44 Cu   -0.00135    0.00125    0.00225
 45 Cu   -0.00143   -0.00144    0.00143
 46 Cu   -0.00216   -0.00144   -0.00142
 47 Cu   -0.00455   -0.00232    0.00186
 48 H    -0.02216    0.00616   -0.00135
 49 H    -0.01170    0.00593   -0.01226
 50 H     0.01170   -0.02543   -0.01226
 51 H     0.00106   -0.00593    0.02512
 52 H     0.03664    0.01915    0.05869
 53 H    -0.01066    0.00662   -0.00399
 54 H     0.00487   -0.00486   -0.01236
 55 H     0.00189   -0.01979   -0.00652
 56 H     0.01978   -0.05352    0.08483
 57 H    -0.00346    0.01086   -0.01078
 58 H     0.00533    0.00786   -0.00634
 59 H    -0.00074    0.03313   -0.00117
 60 H    -0.00402    0.02666   -0.00538
 61 H     0.00452    0.02219   -0.00161
 62 H     0.00523    0.02935    0.00219
 63 H     0.01491    0.04729    0.03528
 64 H     0.01048   -0.00554    0.00047
 65 O    -0.02704    0.00188   -0.00768
 66 O    -0.00355   -0.04493    0.04938
 67 O    -0.00495    0.02838    0.00329
 68 O     0.02040   -0.03766    0.04349
 69 O     0.00551    0.00613   -0.00654
 70 O    -0.00102    0.02548   -0.00755
 71 O    -0.00597    0.00384   -0.00710
 72 O    -0.05591   -0.01573   -0.04624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171223    1.484457   14.200396    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453200    3.705404   14.194964    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741190    1.484526   14.203756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027823    3.705263   14.200291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314447    4.444605   16.314973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029185    2.226619   16.327493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742893    4.447874   16.288665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460599    2.226498   16.314502    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738985    5.935087   14.199144    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027343    8.160116   14.202544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310028    5.931773   14.207237    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593221    8.160222   14.201679    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602120    6.676105   16.306717    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313718    8.907259   16.314967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026576    6.677849   16.304080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308424    1.482328   14.203341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593787    3.706878   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172238    4.448570   16.296371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598962    2.224174   16.308456    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170235    5.934522   14.198953    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455116    8.159871   14.197185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743202    8.903391   16.300065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456194    6.677503   16.307123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173803    8.904531   16.296528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165863    1.272039   20.069467    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126962    2.146005   18.983004    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851937    2.132446   20.657826    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824595    4.221366   19.834616    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937438    4.013097   18.712634    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615245    3.589663   20.056616    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941387    4.664752   18.964452    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416740    1.291225   20.604629    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408312    2.984207   20.438693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458494    5.922726   20.742701    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775825    6.673418   20.949525    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800715    8.841797   20.043720    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997604    8.874668   18.998869    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664112    7.969884   20.413313    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004588    8.637847   18.977663    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692257    5.722539   20.342672    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602684    7.288714   20.538089    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304891    2.129170   19.968634    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834832    4.130511   19.706136    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105912    8.830523   19.951948    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860561    2.168485   20.982101    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067725    6.785012   21.064883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825497    8.881184   19.983736    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129227    4.449408   19.922110    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103261    6.501965   20.839924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:11  -4.29   +inf  -266.909059    3             
iter:   2  16:55:14  -5.78  -3.67  -266.908157    3             
iter:   3  16:56:17  -4.88  -3.77  -266.909295    3             
iter:   4  16:57:20  -5.09  -3.44  -266.906680    3             
iter:   5  16:58:23  -5.49  -3.83  -266.905804    3             
iter:   6  16:59:26  -5.88  -4.20  -266.905702    2             
iter:   7  17:00:29  -6.26  -4.43  -266.905642    2             
iter:   8  17:01:32  -7.17  -4.46  -266.905631    2             
iter:   9  17:02:35  -6.34  -4.46  -266.905631    2             
iter:  10  17:03:38  -7.15  -4.74  -266.905659    2             
iter:  11  17:04:41  -7.94  -4.88  -266.905646    2             

Converged after 11 iterations.

Dipole moment: (24.520044, 11.679062, 0.104789) |e|*Ang

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

Kinetic:       -620.389561
Potential:     +464.929348
External:        +0.000000
XC:            -122.124940
Entropy (-ST):   -0.553611
Local:          +10.956313
--------------------------
Free energy:   -267.182452
Extrapolated:  -266.905646

Fermi level: -2.23547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47912    0.22989
  0   295     -2.44731    0.22317
  0   296     -2.42332    0.21686
  0   297     -2.27369    0.14860

  1   294     -2.53453    0.23804
  1   295     -2.51817    0.23603
  1   296     -2.47318    0.22877
  1   297     -2.37249    0.19935


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00052    0.04195
  1 Cu    0.00337    0.00081    0.04201
  2 Cu   -0.00083   -0.00137    0.04285
  3 Cu    0.00062    0.00230    0.04439
  4 Cu    0.00885   -0.00217   -0.01404
  5 Cu    0.00778    0.00535   -0.00652
  6 Cu    0.00478   -0.00362   -0.01342
  7 Cu    0.00342    0.00015    0.00401
  8 Cu   -0.00287   -0.00108   -0.00140
  9 Cu   -0.00104   -0.00046   -0.00138
 10 Cu   -0.00068   -0.00036   -0.00097
 11 Cu   -0.00049   -0.00047   -0.00095
 12 Cu   -0.00217   -0.00015   -0.00343
 13 Cu   -0.00095   -0.00119   -0.00756
 14 Cu   -0.00252    0.00141   -0.00800
 15 Cu   -0.00372   -0.00049   -0.00889
 16 Cu    0.00132   -0.00019    0.04410
 17 Cu    0.00234    0.00193    0.03727
 18 Cu   -0.00017    0.00237    0.03994
 19 Cu   -0.00049    0.00255    0.04322
 20 Cu    0.00447   -0.00580    0.00131
 21 Cu    0.00997    0.00459    0.00285
 22 Cu   -0.00199    0.00808   -0.00152
 23 Cu   -0.00056    0.00137   -0.00142
 24 Cu   -0.00109    0.00102    0.00149
 25 Cu   -0.00137   -0.00099    0.00170
 26 Cu   -0.00222   -0.00106    0.00140
 27 Cu   -0.00191   -0.00247    0.00135
 28 Cu   -0.00189   -0.00301    0.00161
 29 Cu   -0.00214   -0.00106   -0.00088
 30 Cu    0.00106    0.00158    0.04532
 31 Cu   -0.00280    0.00052    0.04165
 32 Cu    0.00367    0.00081    0.00383
 33 Cu    0.00004   -0.00105   -0.02686
 34 Cu   -0.00089   -0.00104   -0.00080
 35 Cu   -0.00173   -0.00066    0.00099
 36 Cu   -0.00108    0.00042   -0.00292
 37 Cu   -0.00256   -0.00084   -0.00157
 38 Cu   -0.00020    0.00347    0.04216
 39 Cu   -0.00097    0.00155    0.04543
 40 Cu   -0.00207    0.00410   -0.00804
 41 Cu    0.01185    0.00488   -0.00815
 42 Cu    0.00519    0.00332   -0.01250
 43 Cu   -0.00164   -0.00046    0.00164
 44 Cu   -0.00138    0.00107    0.00068
 45 Cu   -0.00152   -0.00213    0.00034
 46 Cu   -0.00144   -0.00215   -0.00072
 47 Cu   -0.00402   -0.00287    0.00053
 48 H    -0.01782   -0.00152    0.00073
 49 H    -0.00897    0.00523    0.00254
 50 H     0.01282   -0.02769   -0.01116
 51 H    -0.01903   -0.00507    0.02527
 52 H     0.03926    0.01432    0.01961
 53 H    -0.01801   -0.00731   -0.00148
 54 H     0.00699   -0.00721   -0.00256
 55 H    -0.00837   -0.04349   -0.01355
 56 H     0.03025   -0.07518    0.09623
 57 H    -0.01915    0.05543    0.00660
 58 H    -0.03229    0.02582   -0.00722
 59 H     0.01840    0.03573   -0.00057
 60 H    -0.01103    0.02701    0.04060
 61 H     0.00280    0.02627   -0.00190
 62 H     0.00724    0.03282    0.02007
 63 H     0.28002    0.56912    0.36837
 64 H    -0.33882    0.55682   -0.21140
 65 O    -0.03410    0.01076   -0.02328
 66 O     0.01875   -0.02330    0.09237
 67 O    -0.01094    0.02277   -0.01380
 68 O     0.01954   -0.01005    0.03975
 69 O     0.06400   -0.04981   -0.02067
 70 O    -0.02085    0.05349   -0.06013
 71 O     0.00273    0.02096   -0.01825
 72 O     0.03392   -1.13084   -0.16756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171219    1.484461   14.200394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453197    3.705406   14.194959    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741188    1.484530   14.203756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027823    3.705265   14.200288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314445    4.444614   16.314959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029181    2.226627   16.327482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742888    4.447886   16.288637    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460593    2.226509   16.314489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738985    5.935093   14.199140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027341    8.160123   14.202544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310024    5.931774   14.207239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593216    8.160225   14.201680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602116    6.676109   16.306715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313713    8.907260   16.314965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026573    6.677855   16.304073    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308420    1.482332   14.203341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593784    3.706881   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172235    4.448580   16.296360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598957    2.224180   16.308447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170232    5.934524   14.198955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455114    8.159878   14.197184    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743199    8.903392   16.300061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456190    6.677506   16.307115    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173795    8.904533   16.296523    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165866    1.272019   20.069470    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126953    2.145999   18.983042    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851950    2.132400   20.657846    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824561    4.221333   19.834597    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937485    4.013011   18.712504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615229    3.589632   20.056620    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941391    4.664750   18.964472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416727    1.291140   20.604623    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408346    2.984094   20.438776    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458432    5.922856   20.742748    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775715    6.673456   20.949509    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800769    8.841824   20.043720    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997585    8.874691   18.998990    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664100    7.969910   20.413312    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004597    8.637870   18.977713    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693002    5.723996   20.343612    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601780    7.290131   20.537539    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304864    2.129191   19.968589    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834884    4.130397   19.706219    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105884    8.830523   19.951905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860586    2.168515   20.982152    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067866    6.784865   21.064835    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825447    8.881259   19.983589    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129260    4.449461   19.922073    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103334    6.498919   20.839485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:21  -5.21   +inf  -266.912204    2             
iter:   2  17:07:24  -5.69  -3.78  -266.911623    2             
iter:   3  17:08:27  -6.40  -3.85  -266.911334    2             
iter:   4  17:09:30  -5.31  -4.29  -266.911482    2             
iter:   5  17:10:33  -6.08  -4.32  -266.911115    2             
iter:   6  17:11:36  -6.72  -4.62  -266.911110    2             
iter:   7  17:12:39  -7.18  -4.91  -266.911114    2             
iter:   8  17:13:42  -7.45  -5.09  -266.911128    2             

Converged after 8 iterations.

Dipole moment: (24.511628, 11.673919, 0.104735) |e|*Ang

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

Kinetic:       -620.416055
Potential:     +464.951183
External:        +0.000000
XC:            -122.126180
Entropy (-ST):   -0.553583
Local:          +10.956715
--------------------------
Free energy:   -267.187920
Extrapolated:  -266.911128

Fermi level: -2.23504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47867    0.22989
  0   295     -2.44683    0.22316
  0   296     -2.42289    0.21686
  0   297     -2.27325    0.14859

  1   294     -2.53408    0.23803
  1   295     -2.51774    0.23603
  1   296     -2.47275    0.22876
  1   297     -2.37217    0.19940


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00131    0.04224
  1 Cu    0.00326    0.00052    0.04302
  2 Cu    0.00038   -0.00070    0.04332
  3 Cu    0.00062    0.00147    0.04504
  4 Cu    0.00910   -0.00125   -0.01296
  5 Cu    0.00812    0.00506   -0.00633
  6 Cu    0.00480   -0.00260   -0.01247
  7 Cu    0.00301   -0.00027    0.00440
  8 Cu   -0.00310   -0.00098    0.00015
  9 Cu   -0.00148   -0.00007   -0.00076
 10 Cu   -0.00083   -0.00020    0.00013
 11 Cu   -0.00082   -0.00029   -0.00152
 12 Cu   -0.00112   -0.00046    0.00042
 13 Cu   -0.00067   -0.00169   -0.00546
 14 Cu   -0.00296    0.00094   -0.00507
 15 Cu   -0.00443   -0.00152   -0.00733
 16 Cu    0.00009   -0.00041    0.04620
 17 Cu    0.00180    0.00229    0.03904
 18 Cu    0.00051    0.00302    0.04137
 19 Cu   -0.00218    0.00275    0.04455
 20 Cu    0.00305   -0.00689    0.00279
 21 Cu    0.00961    0.00517    0.00375
 22 Cu   -0.00277    0.00767    0.00070
 23 Cu   -0.00098    0.00067   -0.00277
 24 Cu   -0.00040    0.00128    0.00112
 25 Cu   -0.00053   -0.00094    0.00073
 26 Cu   -0.00222   -0.00123    0.00262
 27 Cu   -0.00100   -0.00244    0.00341
 28 Cu   -0.00051   -0.00209    0.00214
 29 Cu   -0.00115   -0.00170    0.00034
 30 Cu    0.00001    0.00190    0.04588
 31 Cu   -0.00269    0.00038    0.04246
 32 Cu    0.00376    0.00138    0.00471
 33 Cu   -0.00029   -0.00067   -0.02542
 34 Cu   -0.00053   -0.00140    0.00034
 35 Cu   -0.00099   -0.00018    0.00096
 36 Cu   -0.00173    0.00035   -0.00034
 37 Cu   -0.00215   -0.00104    0.00105
 38 Cu    0.00040    0.00287    0.04411
 39 Cu    0.00125    0.00234    0.04638
 40 Cu   -0.00093    0.00349   -0.00653
 41 Cu    0.01217    0.00378   -0.00816
 42 Cu    0.00627    0.00387   -0.01088
 43 Cu   -0.00202   -0.00085    0.00179
 44 Cu   -0.00206    0.00115    0.00072
 45 Cu   -0.00232   -0.00059    0.00128
 46 Cu   -0.00328   -0.00200    0.00100
 47 Cu   -0.00464   -0.00207    0.00210
 48 H    -0.01872    0.00065    0.00011
 49 H    -0.00950    0.00602   -0.00075
 50 H     0.01261   -0.02622   -0.01136
 51 H    -0.01512   -0.00601    0.02446
 52 H     0.03788    0.01503    0.02879
 53 H    -0.01605   -0.00356   -0.00236
 54 H     0.00665   -0.00689   -0.00445
 55 H    -0.00590   -0.03761   -0.01140
 56 H     0.02826   -0.07045    0.09337
 57 H    -0.01423    0.04307    0.00185
 58 H    -0.02387    0.02278   -0.00688
 59 H     0.01348    0.03510   -0.00058
 60 H    -0.00913    0.02683    0.02887
 61 H     0.00326    0.02545   -0.00220
 62 H     0.00674    0.03205    0.01561
 63 H     0.21645    0.44186    0.28841
 64 H    -0.24812    0.41203   -0.15651
 65 O    -0.03302    0.01171   -0.02036
 66 O     0.01526   -0.02798    0.08183
 67 O    -0.00727    0.02395   -0.01070
 68 O     0.01909   -0.01364    0.04023
 69 O     0.05010   -0.03950   -0.01742
 70 O    -0.01652    0.04591   -0.04666
 71 O    -0.00159    0.01761   -0.01577
 72 O     0.00633   -0.86026   -0.14289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171210    1.484468   14.200395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453190    3.705411   14.194952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741185    1.484539   14.203758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027822    3.705270   14.200279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314445    4.444633   16.314941    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029174    2.226643   16.327465    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742875    4.447909   16.288587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460580    2.226529   16.314468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738982    5.935103   14.199129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027338    8.160137   14.202544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310020    5.931778   14.207240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593206    8.160230   14.201684    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602111    6.676116   16.306717    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313708    8.907265   16.314963    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026570    6.677867   16.304061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308412    1.482338   14.203343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593779    3.706888   14.198276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172227    4.448601   16.296344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598947    2.224192   16.308435    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170224    5.934529   14.198959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455107    8.159892   14.197181    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743191    8.903400   16.300054    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456176    6.677513   16.307104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173776    8.904538   16.296518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165874    1.271985   20.069474    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126933    2.145990   18.983110    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851976    2.132312   20.657888    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824506    4.221261   19.834550    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937570    4.012831   18.712256    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615206    3.589580   20.056625    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941397    4.664748   18.964507    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416709    1.290989   20.604620    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408406    2.983886   20.438923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458320    5.923082   20.742832    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775515    6.673523   20.949479    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800865    8.841872   20.043721    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997553    8.874736   18.999203    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664076    7.969957   20.413309    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004613    8.637910   18.977800    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694322    5.726565   20.345278    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600218    7.292566   20.536589    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304818    2.129234   19.968508    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834980    4.130148   19.706347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105838    8.830523   19.951827    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860633    2.168567   20.982255    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068109    6.784597   21.064748    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825358    8.881385   19.983333    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129315    4.449557   19.922005    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103400    6.493551   20.838668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:39  -4.92   +inf  -266.917870    3             
iter:   2  17:16:42  -6.08  -3.87  -266.917697    2             
iter:   3  17:17:45  -6.16  -3.97  -266.917469    2             
iter:   4  17:18:48  -5.18  -3.93  -266.917596    3             
iter:   5  17:19:51  -6.04  -4.15  -266.917079    3             
iter:   6  17:20:54  -6.09  -4.55  -266.916993    2             
iter:   7  17:21:57  -6.76  -4.83  -266.917003    2             
iter:   8  17:23:00  -7.66  -4.88  -266.916997    2             

Converged after 8 iterations.

Dipole moment: (24.496563, 11.664166, 0.106533) |e|*Ang

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

Kinetic:       -620.360924
Potential:     +464.902373
External:        +0.000000
XC:            -122.140147
Entropy (-ST):   -0.553617
Local:          +10.958509
--------------------------
Free energy:   -267.193806
Extrapolated:  -266.916997

Fermi level: -2.23425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47791    0.22989
  0   295     -2.44610    0.22317
  0   296     -2.42207    0.21685
  0   297     -2.27245    0.14859

  1   294     -2.53329    0.23803
  1   295     -2.51695    0.23603
  1   296     -2.47194    0.22876
  1   297     -2.37120    0.19933


No gap

Forces in eV/Ang:
  0 Cu    0.00084   -0.00124    0.04209
  1 Cu    0.00258    0.00154    0.04200
  2 Cu   -0.00047   -0.00256    0.04316
  3 Cu    0.00147    0.00325    0.04464
  4 Cu    0.00844   -0.00178   -0.01451
  5 Cu    0.00822    0.00513   -0.00595
  6 Cu    0.00415   -0.00333   -0.01358
  7 Cu    0.00277   -0.00001    0.00415
  8 Cu   -0.00222   -0.00148   -0.00175
  9 Cu   -0.00100   -0.00145   -0.00229
 10 Cu   -0.00137   -0.00067   -0.00180
 11 Cu   -0.00091   -0.00129   -0.00127
 12 Cu   -0.00222   -0.00072   -0.00029
 13 Cu   -0.00039   -0.00057   -0.00703
 14 Cu   -0.00128    0.00167   -0.00571
 15 Cu   -0.00439   -0.00176   -0.00888
 16 Cu    0.00101    0.00083    0.04349
 17 Cu    0.00254    0.00117    0.03701
 18 Cu   -0.00039    0.00304    0.03963
 19 Cu   -0.00065    0.00180    0.04273
 20 Cu    0.00449   -0.00602    0.00060
 21 Cu    0.00929    0.00477    0.00164
 22 Cu   -0.00138    0.00867   -0.00281
 23 Cu   -0.00098    0.00194   -0.00241
 24 Cu   -0.00183    0.00158    0.00002
 25 Cu   -0.00159   -0.00064    0.00062
 26 Cu   -0.00150   -0.00022    0.00012
 27 Cu   -0.00168   -0.00341    0.00253
 28 Cu   -0.00182   -0.00200    0.00077
 29 Cu   -0.00280   -0.00233    0.00010
 30 Cu    0.00065    0.00047    0.04554
 31 Cu   -0.00287    0.00129    0.04184
 32 Cu    0.00386    0.00016    0.00429
 33 Cu    0.00110   -0.00047   -0.02681
 34 Cu   -0.00084   -0.00113   -0.00136
 35 Cu   -0.00138   -0.00169    0.00060
 36 Cu   -0.00228   -0.00014   -0.00101
 37 Cu   -0.00238   -0.00009   -0.00078
 38 Cu    0.00035    0.00471    0.04191
 39 Cu   -0.00104    0.00061    0.04528
 40 Cu   -0.00173    0.00362   -0.00844
 41 Cu    0.01148    0.00470   -0.00850
 42 Cu    0.00525    0.00347   -0.01374
 43 Cu   -0.00097    0.00014    0.00016
 44 Cu   -0.00132    0.00176   -0.00036
 45 Cu   -0.00303   -0.00180   -0.00088
 46 Cu   -0.00098   -0.00153    0.00042
 47 Cu   -0.00250   -0.00201    0.00006
 48 H    -0.02065    0.00394   -0.00068
 49 H    -0.01062    0.00630   -0.00673
 50 H     0.01250   -0.02529   -0.01134
 51 H    -0.00691   -0.00826    0.02292
 52 H     0.03551    0.01553    0.04541
 53 H    -0.01233    0.00271   -0.00358
 54 H     0.00618   -0.00608   -0.00812
 55 H    -0.00083   -0.02746   -0.00690
 56 H     0.02371   -0.06159    0.08771
 57 H    -0.00590    0.02168   -0.00646
 58 H    -0.00878    0.01644   -0.00618
 59 H     0.00423    0.03369   -0.00035
 60 H    -0.00554    0.02634    0.00809
 61 H     0.00366    0.02391   -0.00203
 62 H     0.00567    0.03053    0.00822
 63 H     0.09705    0.20746    0.13864
 64 H    -0.09620    0.16706   -0.06449
 65 O    -0.02968    0.00700   -0.01263
 66 O     0.00360   -0.04073    0.06284
 67 O    -0.00542    0.02555   -0.00176
 68 O     0.01828   -0.02947    0.04172
 69 O     0.02309   -0.01100   -0.00958
 70 O    -0.00408    0.03050   -0.02013
 71 O    -0.00492    0.00941   -0.01119
 72 O    -0.02471   -0.37123   -0.08260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171199    1.484479   14.200391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453181    3.705416   14.194935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741178    1.484553   14.203756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027819    3.705276   14.200264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314442    4.444662   16.314916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029165    2.226674   16.327437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742861    4.447949   16.288511    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460558    2.226560   16.314433    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738977    5.935122   14.199111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027329    8.160162   14.202539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310011    5.931785   14.207239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593192    8.160243   14.201683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602102    6.676126   16.306720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313698    8.907276   16.314955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026560    6.677884   16.304043    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308400    1.482348   14.203343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593770    3.706894   14.198276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172212    4.448634   16.296321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598932    2.224215   16.308415    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170214    5.934539   14.198960    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455097    8.159917   14.197173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743174    8.903411   16.300035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456160    6.677527   16.307086    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173753    8.904550   16.296504    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165883    1.271944   20.069476    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126899    2.145975   18.983194    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852013    2.132182   20.657960    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824457    4.221137   19.834459    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937689    4.012535   18.711918    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615189    3.589524   20.056629    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941403    4.664750   18.964550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416703    1.290800   20.604638    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408475    2.983605   20.439111    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458180    5.923339   20.742931    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775264    6.673596   20.949435    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800976    8.841935   20.043724    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997519    8.874798   18.999446    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664037    7.970020   20.413306    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004633    8.637959   18.977902    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695874    5.729566   20.347235    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598446    7.295287   20.535510    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304766    2.129287   19.968415    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835083    4.129694   19.706444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105778    8.830524   19.951739    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860701    2.168593   20.982417    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068369    6.784291   21.064646    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825271    8.881508   19.983047    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129386    4.449674   19.921919    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103345    6.487270   20.837635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:01  -4.68   +inf  -266.922002    3             
iter:   2  17:26:04  -4.99  -3.44  -266.920334    2             
iter:   3  17:27:07  -5.80  -3.51  -266.918623    2             
iter:   4  17:28:10  -4.78  -4.05  -266.919030    3             
iter:   5  17:29:13  -5.80  -4.08  -266.918018    3             
iter:   6  17:30:16  -5.82  -4.30  -266.917861    2             
iter:   7  17:31:18  -6.52  -4.71  -266.917886    2             
iter:   8  17:32:21  -7.18  -4.78  -266.917918    2             
iter:   9  17:33:24  -7.72  -4.75  -266.917894    2             

Converged after 9 iterations.

Dipole moment: (24.480647, 11.655512, 0.106895) |e|*Ang

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

Kinetic:       -620.344863
Potential:     +464.898302
External:        +0.000000
XC:            -122.154539
Entropy (-ST):   -0.553578
Local:          +10.959995
--------------------------
Free energy:   -267.194683
Extrapolated:  -266.917894

Fermi level: -2.23368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47729    0.22989
  0   295     -2.44544    0.22315
  0   296     -2.42148    0.21684
  0   297     -2.27186    0.14857

  1   294     -2.53269    0.23803
  1   295     -2.51643    0.23604
  1   296     -2.47138    0.22876
  1   297     -2.37068    0.19934


No gap

Forces in eV/Ang:
  0 Cu    0.00021   -0.00186    0.04180
  1 Cu    0.00325    0.00089    0.04251
  2 Cu    0.00064   -0.00094    0.04272
  3 Cu    0.00017    0.00164    0.04442
  4 Cu    0.00887   -0.00122   -0.01306
  5 Cu    0.00803    0.00504   -0.00659
  6 Cu    0.00503   -0.00250   -0.01291
  7 Cu    0.00267   -0.00034    0.00435
  8 Cu   -0.00257   -0.00134   -0.00041
  9 Cu   -0.00105   -0.00019   -0.00090
 10 Cu   -0.00097   -0.00052   -0.00010
 11 Cu   -0.00150   -0.00049   -0.00155
 12 Cu   -0.00176   -0.00030    0.00333
 13 Cu   -0.00124   -0.00165   -0.00403
 14 Cu   -0.00249    0.00117   -0.00273
 15 Cu   -0.00368   -0.00199   -0.00628
 16 Cu    0.00030   -0.00004    0.04530
 17 Cu    0.00204    0.00189    0.03789
 18 Cu    0.00023    0.00360    0.04036
 19 Cu   -0.00252    0.00242    0.04371
 20 Cu    0.00289   -0.00708    0.00237
 21 Cu    0.00940    0.00539    0.00320
 22 Cu   -0.00261    0.00764   -0.00003
 23 Cu   -0.00119    0.00074   -0.00303
 24 Cu   -0.00084    0.00157    0.00059
 25 Cu   -0.00081   -0.00067    0.00033
 26 Cu   -0.00207   -0.00099    0.00212
 27 Cu   -0.00106   -0.00285    0.00514
 28 Cu   -0.00108   -0.00200    0.00277
 29 Cu   -0.00156   -0.00222    0.00207
 30 Cu    0.00018    0.00159    0.04517
 31 Cu   -0.00224    0.00071    0.04187
 32 Cu    0.00415    0.00156    0.00428
 33 Cu   -0.00023   -0.00077   -0.02600
 34 Cu   -0.00086   -0.00184   -0.00017
 35 Cu   -0.00074   -0.00032    0.00020
 36 Cu   -0.00151    0.00045    0.00140
 37 Cu   -0.00224   -0.00086    0.00265
 38 Cu    0.00044    0.00304    0.04304
 39 Cu    0.00133    0.00216    0.04542
 40 Cu   -0.00049    0.00347   -0.00710
 41 Cu    0.01185    0.00368   -0.00867
 42 Cu    0.00635    0.00411   -0.01147
 43 Cu   -0.00153   -0.00069    0.00124
 44 Cu   -0.00174    0.00142    0.00013
 45 Cu   -0.00248   -0.00025    0.00240
 46 Cu   -0.00281   -0.00194    0.00275
 47 Cu   -0.00380   -0.00205    0.00316
 48 H    -0.02283    0.00849   -0.00179
 49 H    -0.01191    0.00708   -0.01355
 50 H     0.01248   -0.02291   -0.01152
 51 H     0.00252   -0.01031    0.02190
 52 H     0.03340    0.01657    0.06468
 53 H    -0.00850    0.01034   -0.00481
 54 H     0.00517   -0.00486   -0.01240
 55 H     0.00472   -0.01481   -0.00186
 56 H     0.01864   -0.04994    0.08098
 57 H     0.00331   -0.00386   -0.01637
 58 H     0.00958    0.00639   -0.00562
 59 H    -0.00593    0.03242   -0.00081
 60 H    -0.00241    0.02636   -0.01543
 61 H     0.00487    0.02192   -0.00228
 62 H     0.00471    0.02875   -0.00057
 63 H    -0.05506   -0.08560   -0.05090
 64 H     0.06835   -0.10435    0.03492
 65 O    -0.02639    0.00383   -0.00543
 66 O    -0.00349   -0.04872    0.04434
 67 O    -0.00082    0.02789    0.00612
 68 O     0.01750   -0.04235    0.04290
 69 O    -0.00751    0.01705   -0.00130
 70 O     0.00386    0.02049    0.00489
 71 O    -0.01125    0.00133   -0.00545
 72 O    -0.03407    0.20782    0.01318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171185    1.484495   14.200390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453168    3.705426   14.194914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741169    1.484572   14.203758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027814    3.705285   14.200242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314439    4.444705   16.314898    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029149    2.226715   16.327409    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742840    4.448005   16.288419    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460531    2.226602   16.314394    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738969    5.935146   14.199082    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027318    8.160198   14.202531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309999    5.931797   14.207236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593173    8.160261   14.201686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602090    6.676140   16.306735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313685    8.907295   16.314948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026550    6.677906   16.304026    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308382    1.482361   14.203345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593761    3.706906   14.198273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172192    4.448681   16.296299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598912    2.224247   16.308398    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170200    5.934552   14.198962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455083    8.159952   14.197160    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743151    8.903432   16.300019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456134    6.677548   16.307071    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173719    8.904569   16.296493    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165887    1.271915   20.069472    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126843    2.145957   18.983269    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852063    2.132017   20.658066    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824453    4.220945   19.834314    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937832    4.012115   18.711558    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615196    3.589497   20.056626    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941403    4.664763   18.964583    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416735    1.290622   20.604701    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408533    2.983298   20.439311    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458046    5.923526   20.743006    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775033    6.673634   20.949378    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801061    8.842006   20.043726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997496    8.874879   18.999627    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663987    7.970090   20.413300    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004652    8.638010   18.977986    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697049    5.731826   20.348726    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597120    7.297201   20.534701    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304723    2.129337   19.968339    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835166    4.128984   19.706430    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105723    8.830533   19.951674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860787    2.168540   20.982647    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068523    6.784058   21.064560    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825217    8.881586   19.982832    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129449    4.449779   19.921838    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103122    6.482382   20.836766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:04  -4.92   +inf  -266.915270    3             
iter:   2  17:36:07  -6.10  -3.97  -266.914783    2             
iter:   3  17:37:10  -6.24  -3.96  -266.914693    2             
iter:   4  17:38:13  -4.93  -4.08  -266.915200    3             
iter:   5  17:39:16  -5.91  -4.20  -266.914401    3             
iter:   6  17:40:19  -5.86  -4.48  -266.914229    2             
iter:   7  17:41:22  -6.65  -4.71  -266.914227    2             
iter:   8  17:42:25  -7.86  -4.89  -266.914226    2             

Converged after 8 iterations.

Dipole moment: (24.471243, 11.646460, 0.107893) |e|*Ang

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

Kinetic:       -620.218339
Potential:     +464.799285
External:        +0.000000
XC:            -122.180521
Entropy (-ST):   -0.553596
Local:          +10.962147
--------------------------
Free energy:   -267.191024
Extrapolated:  -266.914226

Fermi level: -2.23257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47619    0.22989
  0   295     -2.44439    0.22317
  0   296     -2.42035    0.21684
  0   297     -2.27077    0.14859

  1   294     -2.53160    0.23803
  1   295     -2.51528    0.23603
  1   296     -2.47027    0.22876
  1   297     -2.36975    0.19942


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00111    0.04299
  1 Cu    0.00260    0.00125    0.04308
  2 Cu   -0.00017   -0.00207    0.04410
  3 Cu    0.00160    0.00283    0.04575
  4 Cu    0.00863   -0.00156   -0.01358
  5 Cu    0.00829    0.00516   -0.00533
  6 Cu    0.00412   -0.00318   -0.01245
  7 Cu    0.00285   -0.00006    0.00489
  8 Cu   -0.00261   -0.00151   -0.00012
  9 Cu   -0.00128   -0.00112   -0.00091
 10 Cu   -0.00130   -0.00068   -0.00048
 11 Cu   -0.00072   -0.00107   -0.00015
 12 Cu   -0.00174   -0.00092   -0.00026
 13 Cu   -0.00021   -0.00159   -0.00610
 14 Cu   -0.00170    0.00138   -0.00522
 15 Cu   -0.00466   -0.00239   -0.00762
 16 Cu    0.00057    0.00049    0.04506
 17 Cu    0.00226    0.00150    0.03860
 18 Cu   -0.00007    0.00291    0.04109
 19 Cu   -0.00105    0.00207    0.04405
 20 Cu    0.00408   -0.00621    0.00199
 21 Cu    0.00926    0.00485    0.00290
 22 Cu   -0.00169    0.00850   -0.00089
 23 Cu   -0.00103    0.00191   -0.00152
 24 Cu   -0.00138    0.00114    0.00125
 25 Cu   -0.00121   -0.00041    0.00162
 26 Cu   -0.00159   -0.00058    0.00185
 27 Cu   -0.00153   -0.00262    0.00310
 28 Cu   -0.00155   -0.00190    0.00234
 29 Cu   -0.00238   -0.00149    0.00029
 30 Cu    0.00023    0.00089    0.04662
 31 Cu   -0.00302    0.00105    0.04299
 32 Cu    0.00367    0.00034    0.00531
 33 Cu    0.00089   -0.00040   -0.02552
 34 Cu   -0.00043   -0.00132    0.00011
 35 Cu   -0.00126   -0.00146    0.00186
 36 Cu   -0.00234   -0.00036   -0.00078
 37 Cu   -0.00218   -0.00071    0.00036
 38 Cu    0.00048    0.00428    0.04350
 39 Cu   -0.00033    0.00103    0.04660
 40 Cu   -0.00163    0.00353   -0.00696
 41 Cu    0.01173    0.00447   -0.00767
 42 Cu    0.00555    0.00353   -0.01217
 43 Cu   -0.00124    0.00016    0.00145
 44 Cu   -0.00161    0.00128    0.00109
 45 Cu   -0.00285   -0.00152    0.00095
 46 Cu   -0.00152   -0.00096    0.00110
 47 Cu   -0.00286   -0.00189    0.00173
 48 H    -0.02468    0.01145   -0.00269
 49 H    -0.01295    0.00699   -0.01952
 50 H     0.01207   -0.02248   -0.01123
 51 H     0.00940   -0.01314    0.02008
 52 H     0.03100    0.01599    0.07900
 53 H    -0.00518    0.01568   -0.00601
 54 H     0.00464   -0.00396   -0.01658
 55 H     0.00939   -0.00636    0.00245
 56 H     0.01454   -0.04275    0.07568
 57 H     0.01032   -0.02213   -0.02367
 58 H     0.02372    0.00088   -0.00497
 59 H    -0.01335    0.03107   -0.00067
 60 H     0.00083    0.02589   -0.03343
 61 H     0.00511    0.02063   -0.00222
 62 H     0.00360    0.02738   -0.00753
 63 H    -0.18205   -0.32378   -0.20787
 64 H     0.18242   -0.29477    0.10329
 65 O    -0.02282   -0.00205    0.00159
 66 O    -0.01472   -0.05998    0.02656
 67 O    -0.00006    0.02939    0.01417
 68 O     0.01688   -0.05818    0.04399
 69 O    -0.03419    0.04406    0.00567
 70 O     0.01525    0.00679    0.02789
 71 O    -0.01310   -0.00658   -0.00127
 72 O    -0.02258    0.66122    0.10455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171184    1.484495   14.200390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453167    3.705426   14.194913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741168    1.484573   14.203758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027813    3.705285   14.200242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314439    4.444707   16.314896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029149    2.226717   16.327408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742839    4.448008   16.288413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460529    2.226603   16.314392    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738969    5.935148   14.199081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027317    8.160200   14.202531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309999    5.931798   14.207236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593172    8.160262   14.201686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602090    6.676141   16.306736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313685    8.907296   16.314948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026549    6.677908   16.304025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308381    1.482362   14.203346    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593760    3.706906   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172191    4.448684   16.296297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598911    2.224249   16.308397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170199    5.934553   14.198962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455082    8.159954   14.197160    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743149    8.903433   16.300018    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456133    6.677549   16.307071    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173718    8.904570   16.296493    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165884    1.271918   20.069470    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126838    2.145957   18.983264    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852065    2.132009   20.658072    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824464    4.220931   19.834305    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937837    4.012092   18.711561    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615201    3.589505   20.056624    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941402    4.664765   18.964579    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416744    1.290626   20.604711    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408530    2.983293   20.439315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458050    5.923507   20.742999    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775041    6.673627   20.949376    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801054    8.842008   20.043727    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997499    8.874883   18.999609    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663985    7.970092   20.413300    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004651    8.638010   18.977980    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696930    5.731600   20.348580    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597238    7.296992   20.534771    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304725    2.129333   19.968344    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835157    4.128931   19.706405    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105723    8.830536   19.951681    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860791    2.168516   20.982662    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068493    6.784083   21.064566    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825228    8.881572   19.982854    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129447    4.449774   19.921840    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103103    6.482802   20.836836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:26  -5.46   +inf  -266.915830    2             
iter:   2  17:45:29  -5.38  -3.71  -266.915758    2             
iter:   3  17:46:32  -6.26  -3.78  -266.914778    2             
iter:   4  17:47:35  -6.23  -4.83  -266.914725    2             
iter:   5  17:48:38  -7.38  -5.18  -266.914733    2             
iter:   6  17:49:41  -7.55  -5.05  -266.914716    2             

Converged after 6 iterations.

Dipole moment: (24.473363, 11.647492, 0.108588) |e|*Ang

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

Kinetic:       -620.217975
Potential:     +464.801499
External:        +0.000000
XC:            -122.178021
Entropy (-ST):   -0.553618
Local:          +10.956590
--------------------------
Free energy:   -267.191525
Extrapolated:  -266.914716

Fermi level: -2.23268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47632    0.22989
  0   295     -2.44450    0.22316
  0   296     -2.42048    0.21684
  0   297     -2.27089    0.14859

  1   294     -2.53172    0.23803
  1   295     -2.51542    0.23603
  1   296     -2.47039    0.22877
  1   297     -2.36967    0.19934


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00139    0.04068
  1 Cu    0.00285    0.00114    0.04122
  2 Cu    0.00025   -0.00152    0.04169
  3 Cu    0.00105    0.00237    0.04357
  4 Cu    0.00870   -0.00099   -0.01446
  5 Cu    0.00822    0.00521   -0.00706
  6 Cu    0.00445   -0.00253   -0.01365
  7 Cu    0.00278   -0.00009    0.00347
  8 Cu   -0.00264   -0.00110   -0.00015
  9 Cu   -0.00133   -0.00053   -0.00125
 10 Cu   -0.00119   -0.00029   -0.00035
 11 Cu   -0.00098   -0.00063   -0.00132
 12 Cu   -0.00166   -0.00083   -0.00034
 13 Cu   -0.00071   -0.00243   -0.00653
 14 Cu   -0.00249    0.00102   -0.00654
 15 Cu   -0.00443   -0.00259   -0.00824
 16 Cu    0.00038    0.00019    0.04383
 17 Cu    0.00216    0.00160    0.03707
 18 Cu    0.00008    0.00314    0.03952
 19 Cu   -0.00174    0.00217    0.04239
 20 Cu    0.00355   -0.00688    0.00112
 21 Cu    0.00929    0.00499    0.00210
 22 Cu   -0.00208    0.00807   -0.00129
 23 Cu   -0.00117    0.00138   -0.00272
 24 Cu   -0.00112    0.00101    0.00103
 25 Cu   -0.00097   -0.00062    0.00054
 26 Cu   -0.00183   -0.00102    0.00201
 27 Cu   -0.00124   -0.00191    0.00256
 28 Cu   -0.00125   -0.00169    0.00174
 29 Cu   -0.00203   -0.00111   -0.00007
 30 Cu    0.00016    0.00120    0.04441
 31 Cu   -0.00272    0.00097    0.04084
 32 Cu    0.00383    0.00091    0.00371
 33 Cu    0.00047   -0.00011   -0.02667
 34 Cu   -0.00056   -0.00124    0.00002
 35 Cu   -0.00101   -0.00080    0.00078
 36 Cu   -0.00170   -0.00038   -0.00209
 37 Cu   -0.00199   -0.00149   -0.00011
 38 Cu    0.00052    0.00370    0.04212
 39 Cu    0.00045    0.00143    0.04466
 40 Cu   -0.00119    0.00316   -0.00802
 41 Cu    0.01185    0.00381   -0.00916
 42 Cu    0.00586    0.00364   -0.01281
 43 Cu   -0.00137   -0.00033    0.00091
 44 Cu   -0.00168    0.00100    0.00069
 45 Cu   -0.00261   -0.00071    0.00146
 46 Cu   -0.00221   -0.00086    0.00042
 47 Cu   -0.00349   -0.00169    0.00185
 48 H    -0.02447    0.01161   -0.00251
 49 H    -0.01283    0.00724   -0.01912
 50 H     0.01208   -0.02151   -0.01133
 51 H     0.00862   -0.01198    0.02138
 52 H     0.03178    0.01719    0.07792
 53 H    -0.00594    0.01537   -0.00544
 54 H     0.00431   -0.00374   -0.01621
 55 H     0.00889   -0.00601    0.00227
 56 H     0.01498   -0.04202    0.07608
 57 H     0.00928   -0.02099   -0.02313
 58 H     0.02382   -0.00097   -0.00498
 59 H    -0.01257    0.03120   -0.00111
 60 H    -0.00027    0.02607   -0.03165
 61 H     0.00581    0.02059   -0.00238
 62 H     0.00395    0.02734   -0.00699
 63 H    -0.17261   -0.30476   -0.19612
 64 H     0.17356   -0.28014    0.09867
 65 O    -0.02304   -0.00113    0.00183
 66 O    -0.00910   -0.05138    0.03282
 67 O     0.00131    0.02963    0.01357
 68 O     0.01688   -0.05404    0.04391
 69 O    -0.03164    0.03975    0.00487
 70 O     0.00942    0.01411    0.02296
 71 O    -0.01427   -0.00522    0.00041
 72 O    -0.02341    0.64482    0.10052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171182    1.484497   14.200391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453166    3.705427   14.194911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741166    1.484575   14.203759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027813    3.705286   14.200240    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314438    4.444711   16.314893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029147    2.226721   16.327404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742837    4.448014   16.288402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460525    2.226607   16.314387    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738968    5.935151   14.199078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027316    8.160203   14.202531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309997    5.931799   14.207236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593170    8.160264   14.201687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602089    6.676144   16.306737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313683    8.907298   16.314947    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026548    6.677912   16.304022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308380    1.482364   14.203347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593759    3.706907   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172188    4.448688   16.296293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598909    2.224252   16.308394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170198    5.934555   14.198962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455081    8.159957   14.197159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743146    8.903435   16.300016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456130    6.677553   16.307068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173715    8.904573   16.296492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165880    1.271925   20.069468    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126829    2.145956   18.983256    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852070    2.131995   20.658084    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824485    4.220904   19.834285    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937847    4.012045   18.711564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615212    3.589519   20.056621    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941400    4.664769   18.964572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416761    1.290635   20.604730    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408524    2.983285   20.439320    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458056    5.923470   20.742985    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775059    6.673610   20.949371    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801040    8.842012   20.043726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997505    8.874891   18.999574    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663982    7.970095   20.413299    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004651    8.638011   18.977969    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696700    5.731161   20.348297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597467    7.296584   20.534909    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304730    2.129327   19.968356    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835143    4.128829   19.706356    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105724    8.830542   19.951696    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860799    2.168473   20.982691    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068435    6.784129   21.064576    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825247    8.881550   19.982893    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129443    4.449765   19.921845    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103064    6.483629   20.836972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:34  -6.01   +inf  -266.916049    2             
iter:   2  17:52:37  -6.01  -3.98  -266.915753    2             
iter:   3  17:53:40  -6.86  -4.07  -266.915645    2             
iter:   4  17:54:43  -6.94  -4.78  -266.915615    2             
iter:   5  17:55:46  -7.00  -4.90  -266.915619    2             
iter:   6  17:56:49  -7.90  -4.97  -266.915620    2             

Converged after 6 iterations.

Dipole moment: (24.477073, 11.647902, 0.108135) |e|*Ang

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

Kinetic:       -620.199789
Potential:     +464.783145
External:        +0.000000
XC:            -122.178361
Entropy (-ST):   -0.553603
Local:          +10.956187
--------------------------
Free energy:   -267.192422
Extrapolated:  -266.915620

Fermi level: -2.23270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47633    0.22989
  0   295     -2.44451    0.22316
  0   296     -2.42049    0.21684
  0   297     -2.27090    0.14859

  1   294     -2.53173    0.23803
  1   295     -2.51541    0.23603
  1   296     -2.47039    0.22876
  1   297     -2.36979    0.19938


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00128    0.04143
  1 Cu    0.00281    0.00096    0.04199
  2 Cu    0.00029   -0.00147    0.04244
  3 Cu    0.00116    0.00222    0.04449
  4 Cu    0.00864   -0.00087   -0.01371
  5 Cu    0.00824    0.00510   -0.00632
  6 Cu    0.00433   -0.00255   -0.01269
  7 Cu    0.00282   -0.00018    0.00424
  8 Cu   -0.00267   -0.00108    0.00009
  9 Cu   -0.00143   -0.00062   -0.00129
 10 Cu   -0.00124   -0.00025   -0.00016
 11 Cu   -0.00088   -0.00074   -0.00121
 12 Cu   -0.00177   -0.00067    0.00071
 13 Cu   -0.00050   -0.00220   -0.00644
 14 Cu   -0.00210    0.00125   -0.00587
 15 Cu   -0.00461   -0.00275   -0.00819
 16 Cu    0.00034    0.00010    0.04473
 17 Cu    0.00219    0.00184    0.03806
 18 Cu    0.00010    0.00304    0.04073
 19 Cu   -0.00178    0.00239    0.04344
 20 Cu    0.00356   -0.00684    0.00190
 21 Cu    0.00919    0.00500    0.00306
 22 Cu   -0.00196    0.00813   -0.00036
 23 Cu   -0.00119    0.00156   -0.00271
 24 Cu   -0.00109    0.00088    0.00113
 25 Cu   -0.00101   -0.00046    0.00059
 26 Cu   -0.00183   -0.00102    0.00214
 27 Cu   -0.00132   -0.00215    0.00290
 28 Cu   -0.00115   -0.00165    0.00127
 29 Cu   -0.00203   -0.00152    0.00053
 30 Cu    0.00012    0.00127    0.04534
 31 Cu   -0.00280    0.00075    0.04171
 32 Cu    0.00375    0.00077    0.00456
 33 Cu    0.00063   -0.00001   -0.02574
 34 Cu   -0.00048   -0.00127    0.00020
 35 Cu   -0.00100   -0.00091    0.00094
 36 Cu   -0.00195   -0.00030   -0.00152
 37 Cu   -0.00202   -0.00136   -0.00010
 38 Cu    0.00053    0.00366    0.04315
 39 Cu    0.00045    0.00159    0.04578
 40 Cu   -0.00126    0.00316   -0.00713
 41 Cu    0.01190    0.00382   -0.00826
 42 Cu    0.00586    0.00359   -0.01189
 43 Cu   -0.00133   -0.00022    0.00088
 44 Cu   -0.00170    0.00085    0.00103
 45 Cu   -0.00286   -0.00081    0.00122
 46 Cu   -0.00212   -0.00081    0.00086
 47 Cu   -0.00331   -0.00169    0.00174
 48 H    -0.02412    0.01114   -0.00239
 49 H    -0.01268    0.00733   -0.01821
 50 H     0.01204   -0.02149   -0.01124
 51 H     0.00734   -0.01175    0.02161
 52 H     0.03222    0.01697    0.07542
 53 H    -0.00660    0.01443   -0.00525
 54 H     0.00430   -0.00379   -0.01569
 55 H     0.00801   -0.00773    0.00159
 56 H     0.01580   -0.04341    0.07700
 57 H     0.00781   -0.01736   -0.02172
 58 H     0.02131   -0.00029   -0.00514
 59 H    -0.01091    0.03144   -0.00122
 60 H    -0.00095    0.02617   -0.02823
 61 H     0.00578    0.02074   -0.00244
 62 H     0.00418    0.02754   -0.00584
 63 H    -0.14983   -0.26256   -0.16816
 64 H     0.15209   -0.24518    0.08574
 65 O    -0.02375    0.00041    0.00044
 66 O    -0.00679   -0.04919    0.03601
 67 O     0.00141    0.02944    0.01173
 68 O     0.01722   -0.05023    0.04353
 69 O    -0.02640    0.03386    0.00327
 70 O     0.00674    0.01688    0.01813
 71 O    -0.01391   -0.00371   -0.00032
 72 O    -0.02422    0.55755    0.08418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171180    1.484500   14.200392    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453163    3.705428   14.194908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741164    1.484579   14.203760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027812    3.705287   14.200237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314438    4.444718   16.314889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029145    2.226727   16.327398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742834    4.448023   16.288384    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460520    2.226612   16.314380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738966    5.935156   14.199073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027314    8.160209   14.202530    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309995    5.931802   14.207236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593168    8.160267   14.201688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602087    6.676148   16.306738    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313681    8.907303   16.314946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026546    6.677917   16.304018    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308377    1.482366   14.203349    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593758    3.706908   14.198275    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172184    4.448695   16.296287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598906    2.224256   16.308390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170196    5.934558   14.198963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455078    8.159963   14.197158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743141    8.903439   16.300014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456126    6.677559   16.307065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173710    8.904577   16.296490    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165874    1.271934   20.069463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126816    2.145954   18.983244    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852077    2.131974   20.658102    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824516    4.220863   19.834255    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937862    4.011974   18.711565    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615227    3.589539   20.056616    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941397    4.664776   18.964562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416786    1.290647   20.604759    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408515    2.983272   20.439327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458064    5.923417   20.742965    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775083    6.673584   20.949364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801021    8.842018   20.043726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997513    8.874902   18.999525    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663976    7.970100   20.413298    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004650    8.638012   18.977953    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696375    5.730540   20.347897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597792    7.296002   20.535104    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304738    2.129319   19.968372    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835125    4.128679   19.706287    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105727    8.830550   19.951716    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860810    2.168414   20.982733    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068352    6.784192   21.064591    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825271    8.881521   19.982948    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129437    4.449753   19.921853    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103004    6.484801   20.837164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:29  -5.66   +inf  -266.916887    2             
iter:   2  17:59:32  -6.41  -4.18  -266.916866    2             
iter:   3  18:00:35  -7.09  -4.21  -266.916732    1             
iter:   4  18:01:38  -5.48  -4.66  -266.916868    2             
iter:   5  18:02:41  -6.23  -4.66  -266.916681    1             
iter:   6  18:03:44  -6.95  -5.10  -266.916671    2             
iter:   7  18:04:47  -8.11  -5.21  -266.916672    2             

Converged after 7 iterations.

Dipole moment: (24.482373, 11.648444, 0.107913) |e|*Ang

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

Kinetic:       -620.228316
Potential:     +464.805731
External:        +0.000000
XC:            -122.173319
Entropy (-ST):   -0.553605
Local:          +10.956035
--------------------------
Free energy:   -267.193474
Extrapolated:  -266.916672

Fermi level: -2.23296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47659    0.22989
  0   295     -2.44476    0.22316
  0   296     -2.42075    0.21684
  0   297     -2.27115    0.14859

  1   294     -2.53199    0.23803
  1   295     -2.51568    0.23603
  1   296     -2.47066    0.22876
  1   297     -2.37000    0.19936


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00145    0.04162
  1 Cu    0.00285    0.00121    0.04205
  2 Cu    0.00019   -0.00159    0.04267
  3 Cu    0.00102    0.00244    0.04437
  4 Cu    0.00874   -0.00105   -0.01387
  5 Cu    0.00819    0.00521   -0.00646
  6 Cu    0.00450   -0.00256   -0.01316
  7 Cu    0.00278   -0.00007    0.00408
  8 Cu   -0.00263   -0.00123   -0.00046
  9 Cu   -0.00128   -0.00049   -0.00135
 10 Cu   -0.00117   -0.00042   -0.00053
 11 Cu   -0.00102   -0.00061   -0.00141
 12 Cu   -0.00192   -0.00055    0.00127
 13 Cu   -0.00069   -0.00181   -0.00624
 14 Cu   -0.00207    0.00137   -0.00529
 15 Cu   -0.00431   -0.00239   -0.00818
 16 Cu    0.00041    0.00026    0.04458
 17 Cu    0.00216    0.00154    0.03769
 18 Cu    0.00005    0.00321    0.04017
 19 Cu   -0.00171    0.00210    0.04319
 20 Cu    0.00356   -0.00687    0.00172
 21 Cu    0.00934    0.00501    0.00253
 22 Cu   -0.00211    0.00805   -0.00084
 23 Cu   -0.00117    0.00135   -0.00270
 24 Cu   -0.00115    0.00110    0.00082
 25 Cu   -0.00096   -0.00064    0.00048
 26 Cu   -0.00178   -0.00098    0.00177
 27 Cu   -0.00135   -0.00251    0.00326
 28 Cu   -0.00124   -0.00180    0.00127
 29 Cu   -0.00204   -0.00196    0.00081
 30 Cu    0.00019    0.00116    0.04521
 31 Cu   -0.00269    0.00104    0.04172
 32 Cu    0.00384    0.00095    0.00433
 33 Cu    0.00036   -0.00019   -0.02618
 34 Cu   -0.00057   -0.00135   -0.00030
 35 Cu   -0.00101   -0.00075    0.00056
 36 Cu   -0.00183   -0.00014   -0.00105
 37 Cu   -0.00212   -0.00099    0.00032
 38 Cu    0.00052    0.00375    0.04279
 39 Cu    0.00040    0.00137    0.04538
 40 Cu   -0.00116    0.00320   -0.00747
 41 Cu    0.01180    0.00385   -0.00865
 42 Cu    0.00584    0.00369   -0.01228
 43 Cu   -0.00137   -0.00033    0.00082
 44 Cu   -0.00168    0.00109    0.00051
 45 Cu   -0.00277   -0.00079    0.00134
 46 Cu   -0.00207   -0.00127    0.00105
 47 Cu   -0.00333   -0.00185    0.00173
 48 H    -0.02368    0.01038   -0.00217
 49 H    -0.01246    0.00729   -0.01690
 50 H     0.01200   -0.02177   -0.01110
 51 H     0.00561   -0.01160    0.02175
 52 H     0.03258    0.01660    0.07191
 53 H    -0.00740    0.01302   -0.00499
 54 H     0.00442   -0.00394   -0.01502
 55 H     0.00687   -0.01031    0.00072
 56 H     0.01679   -0.04556    0.07819
 57 H     0.00587   -0.01225   -0.01973
 58 H     0.01766    0.00133   -0.00525
 59 H    -0.00870    0.03171   -0.00119
 60 H    -0.00168    0.02624   -0.02364
 61 H     0.00561    0.02106   -0.00242
 62 H     0.00439    0.02784   -0.00421
 63 H    -0.11858   -0.20338   -0.12949
 64 H     0.12156   -0.19445    0.06748
 65 O    -0.02445    0.00129   -0.00104
 66 O    -0.00469   -0.04685    0.03976
 67 O     0.00089    0.02906    0.01007
 68 O     0.01752   -0.04705    0.04322
 69 O    -0.02015    0.02764    0.00152
 70 O     0.00420    0.01992    0.01271
 71 O    -0.01294   -0.00201   -0.00124
 72 O    -0.02496    0.44580    0.06339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171177    1.484504   14.200393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453159    3.705430   14.194903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741162    1.484584   14.203761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027811    3.705290   14.200232    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314438    4.444727   16.314884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029142    2.226735   16.327391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742830    4.448036   16.288361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460513    2.226620   16.314370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738964    5.935163   14.199066    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027311    8.160216   14.202529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309993    5.931805   14.207235    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593164    8.160271   14.201690    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602084    6.676153   16.306740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313678    8.907308   16.314943    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026543    6.677923   16.304013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308374    1.482370   14.203350    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593756    3.706910   14.198275    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172179    4.448705   16.296279    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598902    2.224262   16.308384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170193    5.934562   14.198963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455075    8.159970   14.197157    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743135    8.903444   16.300011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456120    6.677566   16.307060    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173704    8.904583   16.296488    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165866    1.271946   20.069458    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126798    2.145952   18.983231    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852086    2.131947   20.658128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824555    4.220808   19.834214    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937882    4.011877   18.711559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615246    3.589564   20.056611    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941392    4.664786   18.964550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416818    1.290660   20.604798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408504    2.983254   20.439337    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458072    5.923352   20.742941    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775111    6.673550   20.949354    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800998    8.842025   20.043725    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997522    8.874918   18.999466    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663969    7.970106   20.413296    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004650    8.638013   18.977933    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695977    5.729779   20.347407    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598191    7.295281   20.535344    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304747    2.129310   19.968393    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835107    4.128482   19.706197    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105730    8.830560   19.951740    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860826    2.168340   20.982790    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068249    6.784268   21.064608    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825298    8.881487   19.983013    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129430    4.449739   19.921864    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102921    6.486235   20.837395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:27  -6.08   +inf  -266.917681    2             
iter:   2  18:07:30  -7.53  -4.53  -266.917670    2             
iter:   3  18:08:33  -6.62  -4.62  -266.917635    2             
iter:   4  18:09:36  -7.02  -4.46  -266.917661    2             
iter:   5  18:10:39  -7.32  -4.64  -266.917639    2             
iter:   6  18:11:42  -7.85  -5.15  -266.917634    2             

Converged after 6 iterations.

Dipole moment: (24.489009, 11.648907, 0.107529) |e|*Ang

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

Kinetic:       -620.228927
Potential:     +464.802940
External:        +0.000000
XC:            -122.170846
Entropy (-ST):   -0.553600
Local:          +10.955999
--------------------------
Free energy:   -267.194434
Extrapolated:  -266.917634

Fermi level: -2.23326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47687    0.22988
  0   295     -2.44505    0.22316
  0   296     -2.42105    0.21684
  0   297     -2.27145    0.14858

  1   294     -2.53228    0.23803
  1   295     -2.51599    0.23603
  1   296     -2.47095    0.22876
  1   297     -2.37028    0.19935


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00142    0.04173
  1 Cu    0.00293    0.00086    0.04211
  2 Cu    0.00011   -0.00156    0.04276
  3 Cu    0.00092    0.00212    0.04444
  4 Cu    0.00875   -0.00159   -0.01391
  5 Cu    0.00812    0.00505   -0.00643
  6 Cu    0.00461   -0.00306   -0.01325
  7 Cu    0.00283   -0.00022    0.00413
  8 Cu   -0.00266   -0.00164   -0.00082
  9 Cu   -0.00124   -0.00073   -0.00141
 10 Cu   -0.00113   -0.00082   -0.00079
 11 Cu   -0.00099   -0.00084   -0.00136
 12 Cu   -0.00217   -0.00032    0.00302
 13 Cu   -0.00065   -0.00158   -0.00575
 14 Cu   -0.00169    0.00168   -0.00389
 15 Cu   -0.00419   -0.00241   -0.00784
 16 Cu    0.00049    0.00022    0.04455
 17 Cu    0.00218    0.00188    0.03767
 18 Cu    0.00005    0.00318    0.04009
 19 Cu   -0.00165    0.00243    0.04319
 20 Cu    0.00362   -0.00641    0.00168
 21 Cu    0.00943    0.00518    0.00242
 22 Cu   -0.00213    0.00820   -0.00100
 23 Cu   -0.00112    0.00166   -0.00263
 24 Cu   -0.00115    0.00136    0.00062
 25 Cu   -0.00097   -0.00031    0.00052
 26 Cu   -0.00178   -0.00072    0.00148
 27 Cu   -0.00149   -0.00277    0.00410
 28 Cu   -0.00126   -0.00187    0.00109
 29 Cu   -0.00207   -0.00244    0.00185
 30 Cu    0.00027    0.00121    0.04527
 31 Cu   -0.00267    0.00068    0.04181
 32 Cu    0.00385    0.00082    0.00432
 33 Cu    0.00025   -0.00072   -0.02626
 34 Cu   -0.00058   -0.00172   -0.00060
 35 Cu   -0.00107   -0.00098    0.00047
 36 Cu   -0.00196    0.00007    0.00022
 37 Cu   -0.00227   -0.00084    0.00088
 38 Cu    0.00044    0.00369    0.04270
 39 Cu    0.00032    0.00170    0.04537
 40 Cu   -0.00122    0.00370   -0.00753
 41 Cu    0.01177    0.00437   -0.00869
 42 Cu    0.00577    0.00393   -0.01240
 43 Cu   -0.00142    0.00003    0.00078
 44 Cu   -0.00168    0.00138    0.00027
 45 Cu   -0.00281   -0.00084    0.00143
 46 Cu   -0.00191   -0.00142    0.00192
 47 Cu   -0.00325   -0.00196    0.00180
 48 H    -0.02311    0.00958   -0.00195
 49 H    -0.01220    0.00740   -0.01527
 50 H     0.01192   -0.02176   -0.01093
 51 H     0.00345   -0.01115    0.02215
 52 H     0.03328    0.01636    0.06767
 53 H    -0.00852    0.01137   -0.00464
 54 H     0.00447   -0.00406   -0.01408
 55 H     0.00537   -0.01325   -0.00044
 56 H     0.01825   -0.04802    0.07984
 57 H     0.00346   -0.00612   -0.01733
 58 H     0.01332    0.00261   -0.00550
 59 H    -0.00598    0.03216   -0.00137
 60 H    -0.00281    0.02643   -0.01795
 61 H     0.00555    0.02136   -0.00251
 62 H     0.00472    0.02818   -0.00224
 63 H    -0.08018   -0.13207   -0.08220
 64 H     0.08266   -0.13174    0.04390
 65 O    -0.02557    0.00323   -0.00321
 66 O    -0.00087   -0.04239    0.04542
 67 O     0.00069    0.02851    0.00746
 68 O     0.01799   -0.04130    0.04267
 69 O    -0.01126    0.01791   -0.00112
 70 O     0.00000    0.02438    0.00462
 71 O    -0.01206    0.00072   -0.00248
 72 O    -0.02376    0.28739    0.03595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171173    1.484508   14.200395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453155    3.705433   14.194897    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741158    1.484589   14.203762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027810    3.705292   14.200226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314437    4.444740   16.314880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029138    2.226746   16.327382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742824    4.448053   16.288333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460504    2.226630   16.314358    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738961    5.935171   14.199058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027307    8.160226   14.202528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309990    5.931810   14.207234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593159    8.160276   14.201691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602081    6.676159   16.306743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313674    8.907316   16.314939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026539    6.677931   16.304009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308369    1.482374   14.203352    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593753    3.706913   14.198275    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172172    4.448718   16.296271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598897    2.224270   16.308378    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170189    5.934567   14.198962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455071    8.159980   14.197154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743127    8.903452   16.300007    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456113    6.677575   16.307055    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173695    8.904590   16.296485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165859    1.271959   20.069451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126775    2.145948   18.983216    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852097    2.131911   20.658163    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824602    4.220738   19.834162    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937909    4.011750   18.711543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615270    3.589594   20.056604    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941385    4.664798   18.964536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416857    1.290673   20.604845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408492    2.983227   20.439352    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458078    5.923281   20.742916    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775138    6.673509   20.949341    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800974    8.842034   20.043724    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997533    8.874938   18.999400    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663959    7.970113   20.413293    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004649    8.638015   18.977912    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695538    5.728937   20.346866    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598631    7.294472   20.535609    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304758    2.129301   19.968416    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835090    4.128237   19.706092    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105735    8.830572   19.951767    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860846    2.168255   20.982861    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068132    6.784347   21.064625    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825325    8.881452   19.983081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129423    4.449726   19.921876    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102814    6.487797   20.837641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:38  -5.95   +inf  -266.918323    2             
iter:   2  18:14:41  -7.43  -4.43  -266.918308    2             
iter:   3  18:15:44  -6.47  -4.52  -266.918276    2             
iter:   4  18:16:47  -6.90  -4.43  -266.918310    2             
iter:   5  18:17:50  -7.26  -4.52  -266.918277    2             
iter:   6  18:18:53  -7.72  -4.94  -266.918265    2             

Converged after 6 iterations.

Dipole moment: (24.496598, 11.648696, 0.107134) |e|*Ang

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

Kinetic:       -620.228666
Potential:     +464.799563
External:        +0.000000
XC:            -122.168412
Entropy (-ST):   -0.553597
Local:          +10.956049
--------------------------
Free energy:   -267.195063
Extrapolated:  -266.918265

Fermi level: -2.23360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47719    0.22988
  0   295     -2.44538    0.22316
  0   296     -2.42139    0.21684
  0   297     -2.27178    0.14858

  1   294     -2.53262    0.23803
  1   295     -2.51635    0.23604
  1   296     -2.47129    0.22876
  1   297     -2.37059    0.19934


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00148    0.04158
  1 Cu    0.00286    0.00123    0.04197
  2 Cu    0.00017   -0.00163    0.04263
  3 Cu    0.00098    0.00247    0.04434
  4 Cu    0.00872   -0.00117   -0.01414
  5 Cu    0.00815    0.00519   -0.00668
  6 Cu    0.00457   -0.00261   -0.01343
  7 Cu    0.00277   -0.00008    0.00387
  8 Cu   -0.00263   -0.00126   -0.00114
  9 Cu   -0.00123   -0.00033   -0.00154
 10 Cu   -0.00117   -0.00045   -0.00113
 11 Cu   -0.00098   -0.00040   -0.00138
 12 Cu   -0.00232   -0.00001    0.00451
 13 Cu   -0.00054   -0.00043   -0.00504
 14 Cu   -0.00137    0.00207   -0.00255
 15 Cu   -0.00420   -0.00160   -0.00727
 16 Cu    0.00043    0.00028    0.04446
 17 Cu    0.00220    0.00153    0.03760
 18 Cu    0.00004    0.00322    0.04001
 19 Cu   -0.00170    0.00206    0.04310
 20 Cu    0.00360   -0.00680    0.00148
 21 Cu    0.00938    0.00504    0.00222
 22 Cu   -0.00211    0.00807   -0.00117
 23 Cu   -0.00111    0.00127   -0.00261
 24 Cu   -0.00119    0.00095    0.00036
 25 Cu   -0.00099   -0.00074    0.00056
 26 Cu   -0.00173   -0.00111    0.00119
 27 Cu   -0.00157   -0.00384    0.00504
 28 Cu   -0.00121   -0.00208    0.00128
 29 Cu   -0.00207   -0.00372    0.00287
 30 Cu    0.00023    0.00115    0.04514
 31 Cu   -0.00267    0.00106    0.04169
 32 Cu    0.00387    0.00095    0.00413
 33 Cu    0.00031   -0.00028   -0.02646
 34 Cu   -0.00056   -0.00129   -0.00091
 35 Cu   -0.00110   -0.00059    0.00045
 36 Cu   -0.00213    0.00036    0.00150
 37 Cu   -0.00237    0.00020    0.00166
 38 Cu    0.00050    0.00376    0.04266
 39 Cu    0.00037    0.00134    0.04529
 40 Cu   -0.00116    0.00327   -0.00772
 41 Cu    0.01174    0.00396   -0.00890
 42 Cu    0.00579    0.00378   -0.01260
 43 Cu   -0.00141   -0.00035    0.00073
 44 Cu   -0.00168    0.00100    0.00003
 45 Cu   -0.00294   -0.00111    0.00166
 46 Cu   -0.00182   -0.00233    0.00283
 47 Cu   -0.00315   -0.00221    0.00212
 48 H    -0.02253    0.00868   -0.00169
 49 H    -0.01189    0.00748   -0.01350
 50 H     0.01185   -0.02193   -0.01073
 51 H     0.00115   -0.01089    0.02237
 52 H     0.03386    0.01593    0.06307
 53 H    -0.00965    0.00953   -0.00432
 54 H     0.00460   -0.00425   -0.01310
 55 H     0.00382   -0.01656   -0.00160
 56 H     0.01972   -0.05089    0.08150
 57 H     0.00092    0.00052   -0.01476
 58 H     0.00847    0.00456   -0.00570
 59 H    -0.00316    0.03257   -0.00141
 60 H    -0.00387    0.02655   -0.01181
 61 H     0.00539    0.02177   -0.00256
 62 H     0.00503    0.02855   -0.00007
 63 H    -0.03957   -0.05502   -0.03188
 64 H     0.03946   -0.06123    0.01784
 65 O    -0.02662    0.00495   -0.00539
 66 O     0.00238   -0.03851    0.05045
 67 O     0.00019    0.02784    0.00498
 68 O     0.01837   -0.03615    0.04215
 69 O    -0.00255    0.00865   -0.00369
 70 O    -0.00369    0.02865   -0.00307
 71 O    -0.01091    0.00337   -0.00402
 72 O    -0.02088    0.12829    0.00981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171168    1.484514   14.200395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453150    3.705437   14.194888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741154    1.484597   14.203763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027808    3.705296   14.200218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314435    4.444756   16.314880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029133    2.226761   16.327372    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742819    4.448074   16.288302    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460493    2.226644   16.314344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738958    5.935182   14.199047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027303    8.160238   14.202525    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309986    5.931815   14.207232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593153    8.160283   14.201692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602077    6.676165   16.306750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313670    8.907324   16.314934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026535    6.677938   16.304005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308364    1.482379   14.203354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593750    3.706917   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172164    4.448735   16.296263    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598890    2.224282   16.308371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170185    5.934574   14.198962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455065    8.159991   14.197151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743117    8.903461   16.300003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456105    6.677586   16.307051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173685    8.904599   16.296481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165852    1.271974   20.069444    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126748    2.145945   18.983204    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852111    2.131867   20.658206    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824654    4.220653   19.834098    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937944    4.011592   18.711509    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615296    3.589626   20.056597    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941377    4.664812   18.964521    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416901    1.290680   20.604901    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408481    2.983186   20.439372    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458078    5.923208   20.742891    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775160    6.673461   20.949325    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800951    8.842046   20.043723    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997542    8.874962   18.999335    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663947    7.970124   20.413290    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004650    8.638017   18.977891    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695100    5.728092   20.346327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599068    7.293645   20.535873    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304769    2.129296   19.968438    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835079    4.127944   19.705975    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105739    8.830584   19.951793    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860873    2.168165   20.982947    ( 0.0000,  0.0000,  0.0000)
  69 O      0.068010    6.784420   21.064639    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825347    8.881420   19.983146    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129416    4.449716   19.921887    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102686    6.489322   20.837875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:55  -5.90   +inf  -266.918535    2             
iter:   2  18:23:58  -7.23  -4.30  -266.918486    2             
iter:   3  18:25:01  -6.92  -4.41  -266.918540    2             
iter:   4  18:26:04  -6.61  -4.31  -266.918473    2             
iter:   5  18:27:07  -7.00  -4.55  -266.918475    2             
iter:   6  18:28:10  -7.59  -4.84  -266.918457    2             

Converged after 6 iterations.

Dipole moment: (24.504495, 11.648021, 0.106611) |e|*Ang

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

Kinetic:       -620.219920
Potential:     +464.789291
External:        +0.000000
XC:            -122.167206
Entropy (-ST):   -0.553589
Local:          +10.956172
--------------------------
Free energy:   -267.195251
Extrapolated:  -266.918457

Fermi level: -2.23386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47744    0.22988
  0   295     -2.44563    0.22315
  0   296     -2.42164    0.21684
  0   297     -2.27204    0.14857

  1   294     -2.53288    0.23803
  1   295     -2.51662    0.23604
  1   296     -2.47154    0.22876
  1   297     -2.37088    0.19935


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00134    0.04207
  1 Cu    0.00296    0.00053    0.04236
  2 Cu    0.00007   -0.00152    0.04314
  3 Cu    0.00091    0.00178    0.04473
  4 Cu    0.00874   -0.00200   -0.01407
  5 Cu    0.00808    0.00487   -0.00659
  6 Cu    0.00464   -0.00345   -0.01338
  7 Cu    0.00287   -0.00040    0.00396
  8 Cu   -0.00272   -0.00186   -0.00140
  9 Cu   -0.00122   -0.00070   -0.00142
 10 Cu   -0.00110   -0.00103   -0.00134
 11 Cu   -0.00085   -0.00074   -0.00110
 12 Cu   -0.00247    0.00009    0.00573
 13 Cu   -0.00042   -0.00027   -0.00443
 14 Cu   -0.00107    0.00221   -0.00115
 15 Cu   -0.00414   -0.00162   -0.00668
 16 Cu    0.00051    0.00016    0.04476
 17 Cu    0.00218    0.00222    0.03797
 18 Cu    0.00006    0.00310    0.04034
 19 Cu   -0.00160    0.00277    0.04348
 20 Cu    0.00367   -0.00597    0.00161
 21 Cu    0.00949    0.00537    0.00232
 22 Cu   -0.00214    0.00840   -0.00110
 23 Cu   -0.00099    0.00185   -0.00234
 24 Cu   -0.00114    0.00125    0.00019
 25 Cu   -0.00101   -0.00021    0.00081
 26 Cu   -0.00177   -0.00076    0.00092
 27 Cu   -0.00171   -0.00392    0.00576
 28 Cu   -0.00123   -0.00216    0.00142
 29 Cu   -0.00203   -0.00387    0.00360
 30 Cu    0.00031    0.00127    0.04565
 31 Cu   -0.00269    0.00035    0.04208
 32 Cu    0.00383    0.00061    0.00418
 33 Cu    0.00021   -0.00111   -0.02644
 34 Cu   -0.00052   -0.00181   -0.00111
 35 Cu   -0.00124   -0.00097    0.00063
 36 Cu   -0.00228    0.00047    0.00281
 37 Cu   -0.00252    0.00029    0.00231
 38 Cu    0.00041    0.00364    0.04296
 39 Cu    0.00027    0.00206    0.04564
 40 Cu   -0.00128    0.00412   -0.00761
 41 Cu    0.01178    0.00483   -0.00879
 42 Cu    0.00571    0.00410   -0.01256
 43 Cu   -0.00150    0.00024    0.00086
 44 Cu   -0.00168    0.00134   -0.00013
 45 Cu   -0.00292   -0.00124    0.00170
 46 Cu   -0.00171   -0.00231    0.00354
 47 Cu   -0.00314   -0.00231    0.00223
 48 H    -0.02200    0.00778   -0.00145
 49 H    -0.01158    0.00746   -0.01176
 50 H     0.01179   -0.02220   -0.01053
 51 H    -0.00103   -0.01079    0.02249
 52 H     0.03433    0.01536    0.05865
 53 H    -0.01072    0.00767   -0.00403
 54 H     0.00478   -0.00448   -0.01208
 55 H     0.00233   -0.01988   -0.00268
 56 H     0.02115   -0.05386    0.08308
 57 H    -0.00148    0.00696   -0.01228
 58 H     0.00364    0.00673   -0.00586
 59 H    -0.00052    0.03293   -0.00143
 60 H    -0.00483    0.02663   -0.00592
 61 H     0.00519    0.02225   -0.00263
 62 H     0.00529    0.02894    0.00200
 63 H    -0.00060    0.01984    0.01662
 64 H    -0.00432    0.01031   -0.00858
 65 O    -0.02762    0.00637   -0.00752
 66 O     0.00500   -0.03511    0.05494
 67 O    -0.00052    0.02711    0.00263
 68 O     0.01863   -0.03170    0.04163
 69 O     0.00550    0.00019   -0.00607
 70 O    -0.00668    0.03249   -0.01027
 71 O    -0.00958    0.00584   -0.00555
 72 O    -0.01611   -0.02428   -0.01351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171162    1.484520   14.200395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453143    3.705441   14.194879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741149    1.484605   14.203762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027807    3.705300   14.200209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314432    4.444776   16.314883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029127    2.226781   16.327362    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742813    4.448101   16.288268    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460480    2.226661   16.314329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738954    5.935195   14.199034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027298    8.160253   14.202520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309981    5.931822   14.207230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593145    8.160291   14.201692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602071    6.676171   16.306760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313665    8.907334   16.314928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026530    6.677945   16.304003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308357    1.482385   14.203354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593747    3.706922   14.198274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172153    4.448756   16.296257    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598881    2.224298   16.308366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170179    5.934582   14.198961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455059    8.160006   14.197145    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743105    8.903471   16.299998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456095    6.677597   16.307049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173673    8.904609   16.296478    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165845    1.271988   20.069436    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126717    2.145940   18.983194    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852127    2.131814   20.658258    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824708    4.220551   19.834022    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937987    4.011400   18.711452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615323    3.589657   20.056590    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941368    4.664829   18.964507    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416949    1.290678   20.604965    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408472    2.983130   20.439401    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458070    5.923143   20.742870    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775171    6.673411   20.949305    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800934    8.842062   20.043721    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997550    8.874991   18.999277    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663932    7.970137   20.413286    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004652    8.638020   18.977872    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694708    5.727331   20.345845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599451    7.292884   20.536103    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304779    2.129294   19.968458    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835077    4.127606   19.705851    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105743    8.830596   19.951817    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860906    2.168075   20.983049    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067892    6.784477   21.064649    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825361    8.881396   19.983197    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129413    4.449714   19.921896    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102541    6.490630   20.838070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:13  -5.87   +inf  -266.918332    2             
iter:   2  18:33:16  -6.65  -4.16  -266.918356    2             
iter:   3  18:34:19  -7.08  -4.28  -266.918275    2             
iter:   4  18:35:22  -6.26  -4.40  -266.918332    2             
iter:   5  18:36:25  -6.94  -4.51  -266.918292    2             
iter:   6  18:37:28  -7.54  -4.68  -266.918272    2             

Converged after 6 iterations.

Dipole moment: (24.512319, 11.646237, 0.106164) |e|*Ang

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

Kinetic:       -620.221986
Potential:     +464.789502
External:        +0.000000
XC:            -122.165309
Entropy (-ST):   -0.553580
Local:          +10.956311
--------------------------
Free energy:   -267.195062
Extrapolated:  -266.918272

Fermi level: -2.23425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47779    0.22987
  0   295     -2.44600    0.22315
  0   296     -2.42201    0.21683
  0   297     -2.27241    0.14856

  1   294     -2.53326    0.23803
  1   295     -2.51704    0.23604
  1   296     -2.47192    0.22876
  1   297     -2.37122    0.19933


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00138    0.04193
  1 Cu    0.00290    0.00078    0.04227
  2 Cu    0.00013   -0.00157    0.04300
  3 Cu    0.00095    0.00202    0.04465
  4 Cu    0.00871   -0.00153   -0.01437
  5 Cu    0.00810    0.00502   -0.00703
  6 Cu    0.00461   -0.00302   -0.01360
  7 Cu    0.00281   -0.00024    0.00352
  8 Cu   -0.00269   -0.00130   -0.00169
  9 Cu   -0.00118   -0.00010   -0.00121
 10 Cu   -0.00111   -0.00046   -0.00163
 11 Cu   -0.00083   -0.00011   -0.00082
 12 Cu   -0.00254    0.00036    0.00698
 13 Cu   -0.00037    0.00101   -0.00331
 14 Cu   -0.00098    0.00247    0.00045
 15 Cu   -0.00411   -0.00038   -0.00554
 16 Cu    0.00048    0.00020    0.04472
 17 Cu    0.00221    0.00198    0.03793
 18 Cu    0.00003    0.00312    0.04029
 19 Cu   -0.00165    0.00250    0.04342
 20 Cu    0.00365   -0.00640    0.00126
 21 Cu    0.00945    0.00524    0.00219
 22 Cu   -0.00213    0.00827   -0.00122
 23 Cu   -0.00095    0.00129   -0.00204
 24 Cu   -0.00118    0.00057    0.00001
 25 Cu   -0.00105   -0.00081    0.00110
 26 Cu   -0.00174   -0.00138    0.00068
 27 Cu   -0.00178   -0.00516    0.00688
 28 Cu   -0.00125   -0.00248    0.00236
 29 Cu   -0.00203   -0.00513    0.00466
 30 Cu    0.00029    0.00123    0.04550
 31 Cu   -0.00267    0.00060    0.04199
 32 Cu    0.00386    0.00073    0.00379
 33 Cu    0.00026   -0.00066   -0.02670
 34 Cu   -0.00052   -0.00120   -0.00135
 35 Cu   -0.00130   -0.00036    0.00089
 36 Cu   -0.00229    0.00076    0.00440
 37 Cu   -0.00261    0.00152    0.00354
 38 Cu    0.00046    0.00369    0.04292
 39 Cu    0.00029    0.00179    0.04557
 40 Cu   -0.00124    0.00369   -0.00797
 41 Cu    0.01174    0.00441   -0.00917
 42 Cu    0.00572    0.00397   -0.01274
 43 Cu   -0.00149   -0.00030    0.00110
 44 Cu   -0.00165    0.00071   -0.00034
 45 Cu   -0.00287   -0.00161    0.00245
 46 Cu   -0.00164   -0.00356    0.00464
 47 Cu   -0.00313   -0.00265    0.00306
 48 H    -0.02157    0.00704   -0.00122
 49 H    -0.01129    0.00745   -0.01021
 50 H     0.01175   -0.02253   -0.01031
 51 H    -0.00281   -0.01091    0.02241
 52 H     0.03461    0.01469    0.05485
 53 H    -0.01157    0.00606   -0.00382
 54 H     0.00500   -0.00472   -0.01122
 55 H     0.00111   -0.02282   -0.00348
 56 H     0.02233   -0.05654    0.08434
 57 H    -0.00347    0.01245   -0.01020
 58 H    -0.00064    0.00895   -0.00596
 59 H     0.00157    0.03319   -0.00135
 60 H    -0.00558    0.02663   -0.00083
 61 H     0.00498    0.02272   -0.00266
 62 H     0.00547    0.02926    0.00388
 63 H     0.03230    0.08421    0.05779
 64 H    -0.04358    0.07471   -0.03221
 65 O    -0.02836    0.00721   -0.00938
 66 O     0.00660   -0.03278    0.05792
 67 O    -0.00140    0.02637    0.00083
 68 O     0.01874   -0.02877    0.04120
 69 O     0.01179   -0.00620   -0.00795
 70 O    -0.00859    0.03547   -0.01591
 71 O    -0.00823    0.00776   -0.00727
 72 O    -0.01048   -0.14921   -0.03110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O   H   O          |  
 |   HH      H   H  O    |  
 |H   |      H Cu        |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.171154    1.484528   14.200393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453135    3.705447   14.194866    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741143    1.484615   14.203761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027805    3.705306   14.200197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314428    4.444803   16.314894    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029120    2.226810   16.327353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742806    4.448136   16.288232    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460465    2.226685   16.314312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738949    5.935211   14.199018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027291    8.160271   14.202514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309975    5.931830   14.207228    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593136    8.160300   14.201691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602064    6.676176   16.306777    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313658    8.907347   16.314922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026524    6.677951   16.304005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308348    1.482392   14.203354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593741    3.706928   14.198273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172140    4.448783   16.296255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598870    2.224321   16.308362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170172    5.934592   14.198960    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455051    8.160024   14.197138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743089    8.903483   16.299993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456082    6.677608   16.307049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173658    8.904621   16.296475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165839    1.272002   20.069427    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126679    2.145934   18.983190    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852147    2.131746   20.658326    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824769    4.220422   19.833925    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938044    4.011152   18.711361    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615354    3.589690   20.056582    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941357    4.664850   18.964493    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417004    1.290663   20.605041    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408466    2.983047   20.439444    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458049    5.923087   20.742853    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775164    6.673354   20.949278    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800922    8.842083   20.043718    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997557    8.875029   18.999228    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663911    7.970156   20.413281    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004655    8.638025   18.977858    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694372    5.726674   20.345433    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599759    7.292208   20.536289    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304788    2.129298   19.968475    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835086    4.127191   19.705711    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105745    8.830609   19.951837    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860949    2.167979   20.983176    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067775    6.784514   21.064650    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825365    8.881382   19.983232    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129413    4.449721   19.921901    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102373    6.491667   20.838220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:31  -6.01   +inf  -266.917866    3             
iter:   2  18:42:34  -7.19  -4.22  -266.917892    2             
iter:   3  18:43:37  -7.09  -4.35  -266.917857    2             
iter:   4  18:44:40  -6.34  -4.32  -266.917944    3             
iter:   5  18:45:43  -7.15  -4.44  -266.917865    2             
iter:   6  18:46:46  -7.52  -4.95  -266.917847    2             

Converged after 6 iterations.

Dipole moment: (24.520194, 11.643608, 0.106821) |e|*Ang

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

Kinetic:       -620.124965
Potential:     +464.702290
External:        +0.000000
XC:            -122.174871
Entropy (-ST):   -0.553623
Local:          +10.956512
--------------------------
Free energy:   -267.194659
Extrapolated:  -266.917847

Fermi level: -2.23386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47750    0.22989
  0   295     -2.44567    0.22316
  0   296     -2.42167    0.21685
  0   297     -2.27207    0.14859

  1   294     -2.53290    0.23803
  1   295     -2.51658    0.23603
  1   296     -2.47155    0.22876
  1   297     -2.37088    0.19935


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00150    0.04149
  1 Cu    0.00288    0.00142    0.04187
  2 Cu    0.00013   -0.00168    0.04257
  3 Cu    0.00101    0.00266    0.04423
  4 Cu    0.00874   -0.00098   -0.01469
  5 Cu    0.00813    0.00530   -0.00721
  6 Cu    0.00458   -0.00243   -0.01392
  7 Cu    0.00279    0.00003    0.00332
  8 Cu   -0.00273   -0.00094   -0.00151
  9 Cu   -0.00125    0.00007   -0.00157
 10 Cu   -0.00109   -0.00010   -0.00153
 11 Cu   -0.00083    0.00001   -0.00134
 12 Cu   -0.00227   -0.00019    0.00223
 13 Cu   -0.00045    0.00016   -0.00657
 14 Cu   -0.00149    0.00182   -0.00409
 15 Cu   -0.00414   -0.00075   -0.00852
 16 Cu    0.00043    0.00033    0.04437
 17 Cu    0.00217    0.00132    0.03754
 18 Cu    0.00007    0.00325    0.03995
 19 Cu   -0.00166    0.00185    0.04305
 20 Cu    0.00361   -0.00700    0.00104
 21 Cu    0.00943    0.00500    0.00175
 22 Cu   -0.00215    0.00805   -0.00158
 23 Cu   -0.00104    0.00100   -0.00251
 24 Cu   -0.00109    0.00043    0.00018
 25 Cu   -0.00097   -0.00103    0.00069
 26 Cu   -0.00176   -0.00153    0.00087
 27 Cu   -0.00159   -0.00424    0.00315
 28 Cu   -0.00123   -0.00224    0.00008
 29 Cu   -0.00199   -0.00397    0.00082
 30 Cu    0.00024    0.00110    0.04509
 31 Cu   -0.00270    0.00122    0.04157
 32 Cu    0.00382    0.00100    0.00364
 33 Cu    0.00026   -0.00009   -0.02700
 34 Cu   -0.00048   -0.00092   -0.00125
 35 Cu   -0.00123   -0.00022    0.00049
 36 Cu   -0.00204    0.00028   -0.00001
 37 Cu   -0.00243    0.00080    0.00018
 38 Cu    0.00048    0.00383    0.04256
 39 Cu    0.00035    0.00114    0.04522
 40 Cu   -0.00127    0.00309   -0.00819
 41 Cu    0.01179    0.00383   -0.00943
 42 Cu    0.00575    0.00372   -0.01314
 43 Cu   -0.00147   -0.00062    0.00072
 44 Cu   -0.00170    0.00049   -0.00022
 45 Cu   -0.00268   -0.00133   -0.00034
 46 Cu   -0.00186   -0.00295    0.00102
 47 Cu   -0.00333   -0.00237    0.00041
 48 H    -0.02115    0.00620   -0.00108
 49 H    -0.01106    0.00719   -0.00923
 50 H     0.01178   -0.02296   -0.01009
 51 H    -0.00415   -0.01127    0.02229
 52 H     0.03470    0.01384    0.05175
 53 H    -0.01228    0.00448   -0.00358
 54 H     0.00521   -0.00490   -0.01066
 55 H     0.00012   -0.02544   -0.00409
 56 H     0.02327   -0.05893    0.08531
 57 H    -0.00504    0.01701   -0.00845
 58 H    -0.00411    0.01106   -0.00596
 59 H     0.00298    0.03339   -0.00132
 60 H    -0.00608    0.02663    0.00292
 61 H     0.00476    0.02324   -0.00272
 62 H     0.00557    0.02960    0.00526
 63 H     0.05868    0.13636    0.09099
 64 H    -0.07729    0.12981   -0.05257
 65 O    -0.02866    0.00716   -0.00980
 66 O     0.00679   -0.03134    0.06219
 67 O    -0.00259    0.02599    0.00024
 68 O     0.01868   -0.02726    0.04085
 69 O     0.01654   -0.01052   -0.00906
 70 O    -0.00910    0.03731   -0.01919
 71 O    -0.00664    0.00880   -0.00740
 72 O    -0.00427   -0.25323   -0.04416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171144    1.484539   14.200390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453125    3.705456   14.194850    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741135    1.484629   14.203759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027802    3.705315   14.200183    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314423    4.444836   16.314904    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029112    2.226848   16.327339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742798    4.448179   16.288185    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460445    2.226717   16.314289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738943    5.935231   14.198998    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027283    8.160292   14.202506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309968    5.931840   14.207225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593124    8.160311   14.201689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602055    6.676181   16.306795    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313650    8.907362   16.314912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026516    6.677956   16.304004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308338    1.482403   14.203353    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593735    3.706938   14.198271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172123    4.448818   16.296251    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598856    2.224350   16.308355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170163    5.934603   14.198959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455041    8.160045   14.197127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743070    8.903498   16.299983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456067    6.677621   16.307047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173639    8.904635   16.296468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165834    1.272015   20.069417    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126633    2.145927   18.983192    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852172    2.131659   20.658412    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824834    4.220262   19.833805    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938117    4.010841   18.711226    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615388    3.589722   20.056574    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941344    4.664875   18.964481    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417065    1.290627   20.605131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408465    2.982930   20.439503    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458013    5.923047   20.742845    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775133    6.673295   20.949244    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800920    8.842110   20.043715    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997560    8.875075   18.999194    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663885    7.970182   20.413274    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004660    8.638033   18.977849    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694139    5.726212   20.345152    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599932    7.291711   20.536394    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304796    2.129309   19.968488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835107    4.126691   19.705562    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105744    8.830620   19.951852    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861003    2.167880   20.983330    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067667    6.784523   21.064642    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825358    8.881382   19.983244    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129421    4.449741   19.921901    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102188    6.492239   20.838298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:49  -5.98   +inf  -266.918101    2             
iter:   2  18:51:52  -5.81  -3.87  -266.917741    2             
iter:   3  18:52:54  -6.65  -3.99  -266.917547    2             
iter:   4  18:53:57  -6.87  -4.60  -266.917510    2             
iter:   5  18:55:00  -7.46  -4.87  -266.917489    2             

Converged after 5 iterations.

Dipole moment: (24.527652, 11.639309, 0.107095) |e|*Ang

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

Kinetic:       -620.075041
Potential:     +464.657556
External:        +0.000000
XC:            -122.179859
Entropy (-ST):   -0.553642
Local:          +10.956675
--------------------------
Free energy:   -267.194310
Extrapolated:  -266.917489

Fermi level: -2.23393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47761    0.22990
  0   295     -2.44575    0.22317
  0   296     -2.42175    0.21685
  0   297     -2.27215    0.14860

  1   294     -2.53297    0.23803
  1   295     -2.51661    0.23603
  1   296     -2.47162    0.22876
  1   297     -2.37087    0.19932


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00149    0.04078
  1 Cu    0.00288    0.00122    0.04118
  2 Cu    0.00013   -0.00168    0.04187
  3 Cu    0.00104    0.00246    0.04351
  4 Cu    0.00879   -0.00106   -0.01520
  5 Cu    0.00817    0.00527   -0.00763
  6 Cu    0.00453   -0.00249   -0.01438
  7 Cu    0.00279   -0.00002    0.00288
  8 Cu   -0.00276   -0.00106   -0.00165
  9 Cu   -0.00128   -0.00007   -0.00198
 10 Cu   -0.00104   -0.00025   -0.00176
 11 Cu   -0.00085   -0.00023   -0.00208
 12 Cu   -0.00192   -0.00077   -0.00098
 13 Cu   -0.00054   -0.00115   -0.00821
 14 Cu   -0.00209    0.00102   -0.00657
 15 Cu   -0.00414   -0.00148   -0.00986
 16 Cu    0.00039    0.00033    0.04375
 17 Cu    0.00213    0.00145    0.03689
 18 Cu    0.00011    0.00324    0.03933
 19 Cu   -0.00165    0.00198    0.04242
 20 Cu    0.00355   -0.00689    0.00057
 21 Cu    0.00941    0.00511    0.00124
 22 Cu   -0.00219    0.00817   -0.00206
 23 Cu   -0.00112    0.00110   -0.00315
 24 Cu   -0.00098    0.00055   -0.00003
 25 Cu   -0.00090   -0.00079   -0.00000
 26 Cu   -0.00178   -0.00137    0.00070
 27 Cu   -0.00138   -0.00304    0.00099
 28 Cu   -0.00119   -0.00208   -0.00070
 29 Cu   -0.00192   -0.00245   -0.00150
 30 Cu    0.00020    0.00110    0.04440
 31 Cu   -0.00273    0.00101    0.04086
 32 Cu    0.00378    0.00095    0.00325
 33 Cu    0.00025   -0.00017   -0.02747
 34 Cu   -0.00041   -0.00116   -0.00148
 35 Cu   -0.00113   -0.00045   -0.00011
 36 Cu   -0.00174   -0.00021   -0.00249
 37 Cu   -0.00222   -0.00036   -0.00154
 38 Cu    0.00048    0.00383    0.04191
 39 Cu    0.00038    0.00126    0.04460
 40 Cu   -0.00128    0.00321   -0.00866
 41 Cu    0.01184    0.00396   -0.00995
 42 Cu    0.00580    0.00382   -0.01366
 43 Cu   -0.00141   -0.00052    0.00018
 44 Cu   -0.00170    0.00054   -0.00046
 45 Cu   -0.00238   -0.00111   -0.00142
 46 Cu   -0.00207   -0.00213   -0.00105
 47 Cu   -0.00353   -0.00215   -0.00072
 48 H    -0.02089    0.00560   -0.00089
 49 H    -0.01100    0.00685   -0.00852
 50 H     0.01201   -0.02370   -0.00964
 51 H    -0.00452   -0.01272    0.02177
 52 H     0.03449    0.01174    0.05012
 53 H    -0.01249    0.00348   -0.00339
 54 H     0.00541   -0.00504   -0.01019
 55 H    -0.00031   -0.02745   -0.00397
 56 H     0.02332   -0.06047    0.08542
 57 H    -0.00604    0.01963   -0.00743
 58 H    -0.00648    0.01308   -0.00585
 59 H     0.00355    0.03341   -0.00105
 60 H    -0.00622    0.02658    0.00514
 61 H     0.00447    0.02375   -0.00266
 62 H     0.00559    0.02985    0.00626
 63 H     0.07278    0.16790    0.10954
 64 H    -0.09795    0.16516   -0.06448
 65 O    -0.02876    0.00623   -0.00983
 66 O     0.00494   -0.03687    0.06500
 67 O    -0.00409    0.02573    0.00053
 68 O     0.01865   -0.02944    0.04181
 69 O     0.01718   -0.01147   -0.00919
 70 O    -0.00866    0.03887   -0.01982
 71 O    -0.00573    0.00841   -0.00725
 72 O    -0.00323   -0.27984   -0.04682

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171132    1.484553   14.200386    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453113    3.705468   14.194829    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741126    1.484647   14.203754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027799    3.705327   14.200163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314418    4.444876   16.314907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029101    2.226893   16.327317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742787    4.448231   16.288120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460422    2.226757   16.314256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738936    5.935254   14.198972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027274    8.160318   14.202495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309959    5.931851   14.207221    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593110    8.160323   14.201686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602044    6.676188   16.306810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313640    8.907380   16.314895    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026507    6.677965   16.303996    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308325    1.482416   14.203351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593727    3.706949   14.198268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172103    4.448859   16.296238    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598838    2.224386   16.308341    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170152    5.934617   14.198956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455028    8.160071   14.197113    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743048    8.903517   16.299967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456048    6.677637   16.307037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173615    8.904654   16.296455    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165832    1.272025   20.069406    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126578    2.145916   18.983204    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852202    2.131552   20.658519    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824904    4.220063   19.833657    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938206    4.010451   18.711035    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615425    3.589751   20.056566    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941329    4.664905   18.964471    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417133    1.290566   20.605237    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408468    2.982773   20.439579    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457956    5.923031   20.742847    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775069    6.673236   20.949203    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800929    8.842144   20.043711    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997560    8.875132   18.999182    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663851    7.970215   20.413266    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004667    8.638044   18.977850    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694050    5.726033   20.345053    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599911    7.291486   20.536382    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304803    2.129324   19.968496    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835140    4.126083   19.705403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105735    8.830630   19.951863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861069    2.167772   20.983518    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067569    6.784496   21.064622    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825339    8.881400   19.983228    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129439    4.449774   19.921897    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101985    6.492228   20.838289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:45  -5.30   +inf  -266.921249    3             
iter:   2  18:58:48  -4.90  -3.46  -266.919653    2             
iter:   3  18:59:51  -5.80  -3.56  -266.917509    2             
iter:   4  19:00:54  -7.04  -4.68  -266.917482    2             
iter:   5  19:01:57  -7.87  -4.85  -266.917455    2             

Converged after 5 iterations.

Dipole moment: (24.534874, 11.634138, 0.106239) |e|*Ang

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

Kinetic:       -620.307330
Potential:     +464.868067
External:        +0.000000
XC:            -122.158526
Entropy (-ST):   -0.553605
Local:          +10.957136
--------------------------
Free energy:   -267.194258
Extrapolated:  -266.917455

Fermi level: -2.23437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47799    0.22989
  0   295     -2.44619    0.22316
  0   296     -2.42218    0.21685
  0   297     -2.27257    0.14859

  1   294     -2.53342    0.23803
  1   295     -2.51706    0.23603
  1   296     -2.47208    0.22877
  1   297     -2.37132    0.19932


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00157    0.04129
  1 Cu    0.00286    0.00162    0.04165
  2 Cu    0.00013   -0.00175    0.04237
  3 Cu    0.00108    0.00287    0.04399
  4 Cu    0.00879   -0.00082   -0.01408
  5 Cu    0.00820    0.00548   -0.00629
  6 Cu    0.00449   -0.00230   -0.01336
  7 Cu    0.00278    0.00018    0.00419
  8 Cu   -0.00272   -0.00138   -0.00024
  9 Cu   -0.00127   -0.00060   -0.00169
 10 Cu   -0.00106   -0.00055   -0.00042
 11 Cu   -0.00099   -0.00081   -0.00195
 12 Cu   -0.00181   -0.00158   -0.00098
 13 Cu   -0.00080   -0.00338   -0.00702
 14 Cu   -0.00248   -0.00003   -0.00613
 15 Cu   -0.00406   -0.00341   -0.00846
 16 Cu    0.00035    0.00043    0.04408
 17 Cu    0.00210    0.00109    0.03723
 18 Cu    0.00013    0.00335    0.03969
 19 Cu   -0.00166    0.00162    0.04277
 20 Cu    0.00350   -0.00709    0.00159
 21 Cu    0.00936    0.00493    0.00198
 22 Cu   -0.00219    0.00796   -0.00125
 23 Cu   -0.00125    0.00128   -0.00303
 24 Cu   -0.00100    0.00101    0.00129
 25 Cu   -0.00081   -0.00051    0.00004
 26 Cu   -0.00167   -0.00088    0.00207
 27 Cu   -0.00121   -0.00089    0.00173
 28 Cu   -0.00120   -0.00155    0.00113
 29 Cu   -0.00194   -0.00013   -0.00068
 30 Cu    0.00016    0.00102    0.04492
 31 Cu   -0.00276    0.00142    0.04134
 32 Cu    0.00373    0.00111    0.00460
 33 Cu    0.00027    0.00006   -0.02640
 34 Cu   -0.00032   -0.00153   -0.00017
 35 Cu   -0.00095   -0.00103    0.00004
 36 Cu   -0.00141   -0.00108   -0.00245
 37 Cu   -0.00193   -0.00246   -0.00035
 38 Cu    0.00050    0.00394    0.04225
 39 Cu    0.00042    0.00089    0.04492
 40 Cu   -0.00125    0.00297   -0.00759
 41 Cu    0.01184    0.00374   -0.00894
 42 Cu    0.00582    0.00364   -0.01282
 43 Cu   -0.00130   -0.00033    0.00036
 44 Cu   -0.00169    0.00096    0.00100
 45 Cu   -0.00232   -0.00040    0.00066
 46 Cu   -0.00214   -0.00017   -0.00031
 47 Cu   -0.00343   -0.00154    0.00131
 48 H    -0.02067    0.00539   -0.00093
 49 H    -0.01107    0.00668   -0.00818
 50 H     0.01240   -0.02374   -0.00927
 51 H    -0.00388   -0.01412    0.02158
 52 H     0.03440    0.00985    0.05076
 53 H    -0.01256    0.00313   -0.00321
 54 H     0.00548   -0.00498   -0.00967
 55 H    -0.00061   -0.02831   -0.00380
 56 H     0.02319   -0.06051    0.08516
 57 H    -0.00622    0.01992   -0.00719
 58 H    -0.00709    0.01277   -0.00596
 59 H     0.00323    0.03365   -0.00126
 60 H    -0.00648    0.02694    0.00540
 61 H     0.00448    0.02404   -0.00284
 62 H     0.00566    0.03005    0.00675
 63 H     0.07636    0.17298    0.11396
 64 H    -0.10536    0.17357   -0.06935
 65 O    -0.02926    0.00587   -0.01133
 66 O     0.00325   -0.04401    0.06772
 67 O    -0.00519    0.02572   -0.00070
 68 O     0.01884   -0.03017    0.04265
 69 O     0.01910   -0.01339   -0.00949
 70 O    -0.00783    0.03946   -0.02169
 71 O    -0.00524    0.00830   -0.00798
 72 O    -0.00063   -0.32787   -0.05191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171118    1.484570   14.200382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453098    3.705481   14.194803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741115    1.484668   14.203751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027795    3.705339   14.200137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314412    4.444921   16.314903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029086    2.226941   16.327288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742772    4.448289   16.288037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460394    2.226801   16.314215    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738927    5.935282   14.198940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027263    8.160349   14.202483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309948    5.931865   14.207214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593093    8.160339   14.201684    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602031    6.676203   16.306824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313627    8.907404   16.314876    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026495    6.677983   16.303981    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308310    1.482431   14.203350    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593718    3.706962   14.198263    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172080    4.448907   16.296217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598819    2.224423   16.308321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170139    5.934634   14.198952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455013    8.160102   14.197099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743021    8.903541   16.299946    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456024    6.677661   16.307021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173586    8.904677   16.296439    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165833    1.272032   20.069394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126513    2.145902   18.983228    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852240    2.131418   20.658652    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824981    4.219815   19.833477    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938316    4.009967   18.710784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615465    3.589774   20.056558    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941311    4.664940   18.964465    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417207    1.290473   20.605362    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408478    2.982567   20.439677    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457875    5.923044   20.742863    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774967    6.673176   20.949152    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800951    8.842187   20.043707    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997555    8.875201   18.999197    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663809    7.970260   20.413255    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004677    8.638060   18.977862    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694136    5.726195   20.345178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599648    7.291597   20.536225    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304806    2.129345   19.968494    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835183    4.125332   19.705243    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105716    8.830640   19.951865    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861151    2.167652   20.983749    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067489    6.784425   21.064588    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825307    8.881441   19.983176    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129469    4.449823   19.921885    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101768    6.491435   20.838169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:42  -6.00   +inf  -266.918390    2             
iter:   2  19:05:45  -5.82  -3.91  -266.918049    2             
iter:   3  19:06:48  -6.70  -3.98  -266.917861    2             
iter:   4  19:07:51  -6.97  -4.79  -266.917855    2             
iter:   5  19:08:54  -7.74  -4.96  -266.917836    2             

Converged after 5 iterations.

Dipole moment: (24.540868, 11.626214, 0.107071) |e|*Ang

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

Kinetic:       -620.306753
Potential:     +464.869617
External:        +0.000000
XC:            -122.161244
Entropy (-ST):   -0.553625
Local:          +10.957356
--------------------------
Free energy:   -267.194648
Extrapolated:  -266.917836

Fermi level: -2.23415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47781    0.22989
  0   295     -2.44597    0.22317
  0   296     -2.42197    0.21685
  0   297     -2.27235    0.14859

  1   294     -2.53320    0.23804
  1   295     -2.51682    0.23602
  1   296     -2.47186    0.22877
  1   297     -2.37098    0.19928


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00162    0.04021
  1 Cu    0.00281    0.00176    0.04057
  2 Cu    0.00017   -0.00181    0.04131
  3 Cu    0.00120    0.00302    0.04290
  4 Cu    0.00883   -0.00076   -0.01503
  5 Cu    0.00822    0.00550   -0.00695
  6 Cu    0.00446   -0.00226   -0.01415
  7 Cu    0.00280    0.00019    0.00352
  8 Cu   -0.00288   -0.00160   -0.00055
  9 Cu   -0.00140   -0.00075   -0.00234
 10 Cu   -0.00102   -0.00081   -0.00081
 11 Cu   -0.00088   -0.00100   -0.00263
 12 Cu   -0.00171   -0.00185   -0.00261
 13 Cu   -0.00066   -0.00415   -0.00841
 14 Cu   -0.00265   -0.00014   -0.00742
 15 Cu   -0.00418   -0.00400   -0.00980
 16 Cu    0.00024    0.00056    0.04312
 17 Cu    0.00203    0.00083    0.03626
 18 Cu    0.00020    0.00345    0.03872
 19 Cu   -0.00169    0.00134    0.04175
 20 Cu    0.00349   -0.00716    0.00098
 21 Cu    0.00939    0.00499    0.00095
 22 Cu   -0.00223    0.00806   -0.00207
 23 Cu   -0.00130    0.00166   -0.00369
 24 Cu   -0.00085    0.00121    0.00103
 25 Cu   -0.00070   -0.00013   -0.00059
 26 Cu   -0.00173   -0.00066    0.00177
 27 Cu   -0.00118   -0.00001    0.00030
 28 Cu   -0.00123   -0.00141    0.00018
 29 Cu   -0.00198    0.00082   -0.00206
 30 Cu    0.00007    0.00096    0.04388
 31 Cu   -0.00282    0.00162    0.04026
 32 Cu    0.00367    0.00110    0.00405
 33 Cu    0.00024    0.00012   -0.02714
 34 Cu   -0.00023   -0.00182   -0.00052
 35 Cu   -0.00096   -0.00119   -0.00058
 36 Cu   -0.00139   -0.00127   -0.00374
 37 Cu   -0.00197   -0.00314   -0.00153
 38 Cu    0.00054    0.00406    0.04130
 39 Cu    0.00052    0.00061    0.04392
 40 Cu   -0.00133    0.00289   -0.00819
 41 Cu    0.01190    0.00369   -0.00971
 42 Cu    0.00582    0.00369   -0.01381
 43 Cu   -0.00139    0.00002   -0.00033
 44 Cu   -0.00180    0.00111    0.00067
 45 Cu   -0.00217   -0.00036   -0.00071
 46 Cu   -0.00220    0.00055   -0.00147
 47 Cu   -0.00358   -0.00141    0.00014
 48 H    -0.02090    0.00579   -0.00112
 49 H    -0.01102    0.00672   -0.00866
 50 H     0.01222   -0.02332   -0.00917
 51 H    -0.00351   -0.01448    0.02132
 52 H     0.03378    0.01024    0.05344
 53 H    -0.01228    0.00368   -0.00341
 54 H     0.00565   -0.00499   -0.00959
 55 H     0.00011   -0.02713   -0.00298
 56 H     0.02343   -0.06054    0.08488
 57 H    -0.00477    0.01695   -0.00839
 58 H    -0.00578    0.01219   -0.00581
 59 H     0.00137    0.03343   -0.00133
 60 H    -0.00599    0.02680    0.00254
 61 H     0.00451    0.02385   -0.00294
 62 H     0.00544    0.02991    0.00602
 63 H     0.06192    0.14346    0.09558
 64 H    -0.09108    0.14892   -0.06120
 65 O    -0.02858    0.00506   -0.01089
 66 O     0.00169   -0.03914    0.06269
 67 O    -0.00499    0.02568   -0.00026
 68 O     0.01807   -0.03092    0.04098
 69 O     0.01658   -0.00833   -0.00821
 70 O    -0.00358    0.03528   -0.01794
 71 O    -0.00469    0.00775   -0.00858
 72 O     0.00335   -0.29423   -0.04373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171099    1.484589   14.200379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453080    3.705496   14.194768    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741101    1.484693   14.203747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027790    3.705354   14.200102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314406    4.444972   16.314886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029069    2.226993   16.327245    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742751    4.448355   16.287928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460360    2.226849   16.314160    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738915    5.935317   14.198897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027250    8.160389   14.202471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309936    5.931884   14.207203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593073    8.160360   14.201684    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602017    6.676230   16.306832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313612    8.907435   16.314850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026482    6.678013   16.303955    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308293    1.482449   14.203349    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593707    3.706977   14.198254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172053    4.448961   16.296180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598795    2.224461   16.308291    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170123    5.934655   14.198944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454994    8.160141   14.197083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742990    8.903573   16.299917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455994    6.677697   16.306994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173550    8.904708   16.296416    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165835    1.272037   20.069381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126435    2.145884   18.983264    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852288    2.131253   20.658815    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825068    4.219508   19.833258    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938451    4.009369   18.710469    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615509    3.589795   20.056549    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941292    4.664981   18.964464    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417293    1.290341   20.605511    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408498    2.982299   20.439807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457768    5.923084   20.742891    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774820    6.673115   20.949090    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800984    8.842243   20.043701    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997546    8.875288   18.999235    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663756    7.970318   20.413241    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004690    8.638084   18.977886    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694398    5.726696   20.345527    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599125    7.292052   20.535911    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304805    2.129371   19.968483    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835232    4.124418   19.705070    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105684    8.830649   19.951859    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861251    2.167513   20.984029    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067422    6.784313   21.064539    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825271    8.881502   19.983089    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129517    4.449890   19.921862    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101543    6.489771   20.837933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:39  -5.18   +inf  -266.922421    2             
iter:   2  19:12:42  -4.88  -3.44  -266.920742    2             
iter:   3  19:13:45  -5.78  -3.53  -266.918521    2             
iter:   4  19:14:48  -6.16  -4.49  -266.918485    2             
iter:   5  19:15:51  -7.17  -4.65  -266.918445    2             
iter:   6  19:16:55  -6.94  -4.47  -266.918440    2             
iter:   7  19:17:58  -7.79  -4.93  -266.918444    2             

Converged after 7 iterations.

Dipole moment: (24.546184, 11.615542, 0.106576) |e|*Ang

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

Kinetic:       -620.293904
Potential:     +464.860989
External:        +0.000000
XC:            -122.165920
Entropy (-ST):   -0.553608
Local:          +10.957194
--------------------------
Free energy:   -267.195248
Extrapolated:  -266.918444

Fermi level: -2.23406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47765    0.22988
  0   295     -2.44585    0.22316
  0   296     -2.42184    0.21684
  0   297     -2.27225    0.14858

  1   294     -2.53309    0.23803
  1   295     -2.51675    0.23603
  1   296     -2.47176    0.22876
  1   297     -2.37100    0.19932


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00143    0.04167
  1 Cu    0.00297    0.00118    0.04208
  2 Cu    0.00006   -0.00161    0.04271
  3 Cu    0.00090    0.00247    0.04439
  4 Cu    0.00870   -0.00137   -0.01447
  5 Cu    0.00804    0.00531   -0.00664
  6 Cu    0.00471   -0.00280   -0.01366
  7 Cu    0.00278    0.00003    0.00383
  8 Cu   -0.00264   -0.00145   -0.00048
  9 Cu   -0.00117   -0.00037   -0.00087
 10 Cu   -0.00114   -0.00064   -0.00037
 11 Cu   -0.00094   -0.00047   -0.00085
 12 Cu   -0.00233   -0.00154   -0.00047
 13 Cu   -0.00101   -0.00273   -0.00625
 14 Cu   -0.00227    0.00024   -0.00472
 15 Cu   -0.00377   -0.00279   -0.00761
 16 Cu    0.00054    0.00018    0.04450
 17 Cu    0.00220    0.00159    0.03771
 18 Cu    0.00004    0.00313    0.04003
 19 Cu   -0.00159    0.00214    0.04321
 20 Cu    0.00363   -0.00662    0.00150
 21 Cu    0.00952    0.00515    0.00186
 22 Cu   -0.00214    0.00815   -0.00134
 23 Cu   -0.00117    0.00163   -0.00191
 24 Cu   -0.00127    0.00055    0.00147
 25 Cu   -0.00096   -0.00037    0.00083
 26 Cu   -0.00158   -0.00122    0.00188
 27 Cu   -0.00148   -0.00129    0.00224
 28 Cu   -0.00180   -0.00171    0.00233
 29 Cu   -0.00240   -0.00045    0.00012
 30 Cu    0.00033    0.00118    0.04521
 31 Cu   -0.00268    0.00102    0.04173
 32 Cu    0.00382    0.00097    0.00417
 33 Cu    0.00010   -0.00046   -0.02678
 34 Cu   -0.00038   -0.00139   -0.00026
 35 Cu   -0.00118   -0.00076    0.00065
 36 Cu   -0.00118   -0.00105   -0.00125
 37 Cu   -0.00209   -0.00172    0.00076
 38 Cu    0.00040    0.00370    0.04262
 39 Cu    0.00025    0.00140    0.04539
 40 Cu   -0.00134    0.00347   -0.00765
 41 Cu    0.01172    0.00435   -0.00903
 42 Cu    0.00557    0.00389   -0.01304
 43 Cu   -0.00129    0.00002    0.00090
 44 Cu   -0.00157    0.00064    0.00109
 45 Cu   -0.00220   -0.00068    0.00139
 46 Cu   -0.00152   -0.00055    0.00062
 47 Cu   -0.00301   -0.00168    0.00212
 48 H    -0.02139    0.00671   -0.00128
 49 H    -0.01108    0.00691   -0.00985
 50 H     0.01211   -0.02281   -0.00913
 51 H    -0.00235   -0.01533    0.02084
 52 H     0.03274    0.01070    0.05845
 53 H    -0.01139    0.00529   -0.00378
 54 H     0.00577   -0.00495   -0.01000
 55 H     0.00165   -0.02445   -0.00132
 56 H     0.02270   -0.05908    0.08341
 57 H    -0.00228    0.01085   -0.01088
 58 H    -0.00227    0.01093   -0.00548
 59 H    -0.00144    0.03280   -0.00118
 60 H    -0.00500    0.02640   -0.00285
 61 H     0.00462    0.02335   -0.00289
 62 H     0.00512    0.02947    0.00443
 63 H     0.02641    0.07675    0.05133
 64 H    -0.05182    0.08632   -0.03725
 65 O    -0.02749    0.00379   -0.00982
 66 O    -0.00023   -0.03664    0.05316
 67 O    -0.00398    0.02597    0.00133
 68 O     0.01689   -0.03429    0.03959
 69 O     0.00844    0.00169   -0.00555
 70 O     0.00103    0.03045   -0.01082
 71 O    -0.00537    0.00560   -0.00917
 72 O     0.00081   -0.13791   -0.01920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171077    1.484613   14.200377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453057    3.705515   14.194728    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741085    1.484723   14.203745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027784    3.705371   14.200061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314397    4.445033   16.314858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029045    2.227053   16.327194    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742723    4.448434   16.287794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460319    2.226907   16.314094    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738900    5.935362   14.198847    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027233    8.160437   14.202459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309921    5.931908   14.207190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593047    8.160384   14.201685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601999    6.676268   16.306841    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313591    8.907474   16.314824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026463    6.678058   16.303920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308271    1.482470   14.203351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593693    3.706995   14.198244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172023    4.449027   16.296133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598766    2.224505   16.308256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170104    5.934682   14.198936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454971    8.160189   14.197065    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742953    8.903614   16.299884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455959    6.677745   16.306960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173506    8.904747   16.296392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165839    1.272041   20.069365    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126339    2.145861   18.983313    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852347    2.131047   20.659020    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825172    4.219115   19.832984    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938615    4.008618   18.710083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615562    3.589815   20.056539    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941271    4.665032   18.964467    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417399    1.290170   20.605700    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408525    2.981956   20.439969    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457635    5.923138   20.742927    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774626    6.673046   20.949013    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801021    8.842311   20.043694    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997534    8.875394   18.999286    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663690    7.970393   20.413222    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004706    8.638113   18.977922    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694766    5.727404   20.346014    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598401    7.292739   20.535474    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304805    2.129398   19.968462    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835285    4.123294   19.704841    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105639    8.830657   19.951847    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861370    2.167337   20.984369    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067345    6.784182   21.064482    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825247    8.881568   19.982982    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129584    4.449973   19.921822    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101299    6.487517   20.837632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:38  -5.67   +inf  -266.919104    2             
iter:   2  19:20:41  -6.12  -3.98  -266.918868    2             
iter:   3  19:21:44  -6.90  -4.07  -266.918801    2             
iter:   4  19:22:47  -6.12  -4.47  -266.918702    2             
iter:   5  19:23:50  -7.37  -4.66  -266.918690    2             
iter:   6  19:24:52  -7.33  -4.73  -266.918701    2             
iter:   7  19:25:55  -7.31  -5.03  -266.918716    2             
iter:   8  19:26:58  -8.49  -5.16  -266.918719    2             

Converged after 8 iterations.

Dipole moment: (24.552323, 11.603700, 0.106232) |e|*Ang

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

Kinetic:       -620.265392
Potential:     +464.839314
External:        +0.000000
XC:            -122.172958
Entropy (-ST):   -0.553578
Local:          +10.957106
--------------------------
Free energy:   -267.195508
Extrapolated:  -266.918719

Fermi level: -2.23406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47760    0.22987
  0   295     -2.44583    0.22315
  0   296     -2.42181    0.21683
  0   297     -2.27223    0.14857

  1   294     -2.53308    0.23803
  1   295     -2.51678    0.23603
  1   296     -2.47175    0.22876
  1   297     -2.37105    0.19934


No gap

Forces in eV/Ang:
  0 Cu    0.00076   -0.00146    0.04172
  1 Cu    0.00269    0.00109    0.04213
  2 Cu    0.00028   -0.00167    0.04275
  3 Cu    0.00131    0.00234    0.04450
  4 Cu    0.00878   -0.00114   -0.01362
  5 Cu    0.00829    0.00551   -0.00599
  6 Cu    0.00434   -0.00268   -0.01262
  7 Cu    0.00269    0.00017    0.00452
  8 Cu   -0.00292   -0.00132    0.00019
  9 Cu   -0.00133   -0.00034   -0.00051
 10 Cu   -0.00108   -0.00043   -0.00014
 11 Cu   -0.00099   -0.00059   -0.00066
 12 Cu   -0.00194   -0.00164    0.00116
 13 Cu   -0.00079   -0.00253   -0.00508
 14 Cu   -0.00241   -0.00014   -0.00273
 15 Cu   -0.00406   -0.00261   -0.00641
 16 Cu    0.00013    0.00045    0.04478
 17 Cu    0.00206    0.00158    0.03776
 18 Cu    0.00019    0.00333    0.04042
 19 Cu   -0.00180    0.00208    0.04329
 20 Cu    0.00338   -0.00677    0.00218
 21 Cu    0.00927    0.00511    0.00253
 22 Cu   -0.00222    0.00817   -0.00030
 23 Cu   -0.00132    0.00126   -0.00190
 24 Cu   -0.00089    0.00074    0.00174
 25 Cu   -0.00068   -0.00041    0.00114
 26 Cu   -0.00165   -0.00102    0.00261
 27 Cu   -0.00135   -0.00140    0.00364
 28 Cu   -0.00132   -0.00154    0.00307
 29 Cu   -0.00192   -0.00067    0.00137
 30 Cu   -0.00003    0.00112    0.04532
 31 Cu   -0.00282    0.00089    0.04181
 32 Cu    0.00363    0.00099    0.00513
 33 Cu    0.00036   -0.00025   -0.02562
 34 Cu   -0.00014   -0.00144    0.00027
 35 Cu   -0.00099   -0.00085    0.00125
 36 Cu   -0.00146   -0.00115    0.00026
 37 Cu   -0.00199   -0.00150    0.00192
 38 Cu    0.00066    0.00397    0.04294
 39 Cu    0.00060    0.00136    0.04542
 40 Cu   -0.00126    0.00325   -0.00697
 41 Cu    0.01185    0.00409   -0.00868
 42 Cu    0.00587    0.00382   -0.01218
 43 Cu   -0.00142   -0.00023    0.00137
 44 Cu   -0.00186    0.00071    0.00155
 45 Cu   -0.00225   -0.00034    0.00239
 46 Cu   -0.00215   -0.00074    0.00189
 47 Cu   -0.00339   -0.00152    0.00305
 48 H    -0.02188    0.00797   -0.00154
 49 H    -0.01132    0.00723   -0.01170
 50 H     0.01245   -0.02190   -0.00904
 51 H    -0.00003   -0.01681    0.02043
 52 H     0.03172    0.01037    0.06499
 53 H    -0.01020    0.00769   -0.00413
 54 H     0.00563   -0.00462   -0.01089
 55 H     0.00329   -0.02112    0.00062
 56 H     0.02115   -0.05573    0.08102
 57 H     0.00048    0.00318   -0.01382
 58 H     0.00274    0.00780   -0.00520
 59 H    -0.00439    0.03229   -0.00119
 60 H    -0.00402    0.02634   -0.00983
 61 H     0.00491    0.02257   -0.00284
 62 H     0.00478    0.02892    0.00206
 63 H    -0.02141   -0.01551   -0.00851
 64 H     0.00180   -0.00232   -0.00468
 65 O    -0.02681    0.00310   -0.00782
 66 O    -0.00146   -0.03936    0.04731
 67 O    -0.00221    0.02678    0.00350
 68 O     0.01621   -0.03808    0.03945
 69 O    -0.00031    0.01067   -0.00282
 70 O     0.00374    0.02678   -0.00296
 71 O    -0.00740    0.00285   -0.00814
 72 O    -0.00394    0.04730    0.00986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171048    1.484642   14.200379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453029    3.705539   14.194682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741064    1.484762   14.203746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027776    3.705394   14.200013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314387    4.445106   16.314824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029014    2.227127   16.327136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742686    4.448527   16.287638    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460268    2.226979   16.314019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738881    5.935418   14.198787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027212    8.160497   14.202448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309903    5.931938   14.207178    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593016    8.160415   14.201691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601976    6.676319   16.306855    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313565    8.907525   16.314801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026440    6.678118   16.303880    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308245    1.482497   14.203357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593677    3.707017   14.198236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171985    4.449105   16.296080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598731    2.224559   16.308220    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170080    5.934716   14.198929    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454941    8.160248   14.197049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742908    8.903667   16.299850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455914    6.677807   16.306921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173450    8.904798   16.296369    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165843    1.272051   20.069343    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126218    2.145832   18.983369    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852423    2.130795   20.659281    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825308    4.218607   19.832637    ( 0.0000,  0.0000,  0.0000)
  52 H      3.938811    4.007666   18.709636    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615633    3.589848   20.056524    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941246    4.665096   18.964473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417538    1.289963   20.605949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408554    2.981534   20.440158    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457483    5.923174   20.742961    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774396    6.672953   20.948920    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801049    8.842393   20.043687    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997524    8.875525   18.999321    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663608    7.970483   20.413199    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004723    8.638147   18.977960    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695047    5.727947   20.346399    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597667    7.293307   20.535033    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304810    2.129424   19.968438    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835335    4.121887   19.704514    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105585    8.830669   19.951838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861510    2.167097   20.984785    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067212    6.784068   21.064425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825250    8.881624   19.982886    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129668    4.450064   19.921765    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101007    6.485369   20.837384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:55  -5.57   +inf  -266.918674    2             
iter:   2  19:29:58  -5.97  -3.92  -266.918724    2             
iter:   3  19:31:02  -6.73  -4.04  -266.918441    2             
iter:   4  19:32:05  -5.73  -4.41  -266.918567    2             
iter:   5  19:33:08  -6.61  -4.53  -266.918437    2             
iter:   6  19:34:11  -6.90  -4.66  -266.918406    2             
iter:   7  19:35:13  -7.60  -4.94  -266.918396    2             

Converged after 7 iterations.

Dipole moment: (24.562261, 11.590073, 0.106641) |e|*Ang

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

Kinetic:       -620.208096
Potential:     +464.791895
External:        +0.000000
XC:            -122.182350
Entropy (-ST):   -0.553593
Local:          +10.956951
--------------------------
Free energy:   -267.195193
Extrapolated:  -266.918396

Fermi level: -2.23370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47727    0.22988
  0   295     -2.44548    0.22315
  0   296     -2.42145    0.21683
  0   297     -2.27187    0.14857

  1   294     -2.53271    0.23803
  1   295     -2.51639    0.23603
  1   296     -2.47139    0.22876
  1   297     -2.37070    0.19935


No gap

Forces in eV/Ang:
  0 Cu    0.00066   -0.00142    0.04244
  1 Cu    0.00293    0.00103    0.04273
  2 Cu    0.00010   -0.00161    0.04354
  3 Cu    0.00097    0.00228    0.04510
  4 Cu    0.00871   -0.00165   -0.01443
  5 Cu    0.00801    0.00530   -0.00643
  6 Cu    0.00472   -0.00309   -0.01351
  7 Cu    0.00278    0.00002    0.00402
  8 Cu   -0.00271   -0.00174   -0.00093
  9 Cu   -0.00118   -0.00053   -0.00082
 10 Cu   -0.00114   -0.00090   -0.00081
 11 Cu   -0.00087   -0.00059   -0.00067
 12 Cu   -0.00248   -0.00182   -0.00005
 13 Cu   -0.00094   -0.00288   -0.00604
 14 Cu   -0.00213    0.00005   -0.00381
 15 Cu   -0.00366   -0.00297   -0.00720
 16 Cu    0.00047    0.00019    0.04505
 17 Cu    0.00216    0.00175    0.03835
 18 Cu    0.00008    0.00313    0.04057
 19 Cu   -0.00163    0.00231    0.04377
 20 Cu    0.00360   -0.00631    0.00171
 21 Cu    0.00956    0.00530    0.00183
 22 Cu   -0.00219    0.00828   -0.00106
 23 Cu   -0.00115    0.00184   -0.00177
 24 Cu   -0.00122    0.00053    0.00112
 25 Cu   -0.00088   -0.00011    0.00077
 26 Cu   -0.00148   -0.00105    0.00139
 27 Cu   -0.00163   -0.00128    0.00263
 28 Cu   -0.00201   -0.00161    0.00308
 29 Cu   -0.00247   -0.00032    0.00083
 30 Cu    0.00025    0.00118    0.04601
 31 Cu   -0.00271    0.00085    0.04247
 32 Cu    0.00376    0.00088    0.00453
 33 Cu    0.00002   -0.00074   -0.02664
 34 Cu   -0.00018   -0.00159   -0.00077
 35 Cu   -0.00124   -0.00097    0.00053
 36 Cu   -0.00118   -0.00139   -0.00070
 37 Cu   -0.00209   -0.00162    0.00124
 38 Cu    0.00043    0.00370    0.04318
 39 Cu    0.00033    0.00158    0.04598
 40 Cu   -0.00141    0.00380   -0.00741
 41 Cu    0.01171    0.00475   -0.00906
 42 Cu    0.00551    0.00405   -0.01303
 43 Cu   -0.00134    0.00030    0.00070
 44 Cu   -0.00160    0.00066    0.00082
 45 Cu   -0.00206   -0.00060    0.00210
 46 Cu   -0.00129   -0.00046    0.00129
 47 Cu   -0.00275   -0.00155    0.00252
 48 H    -0.02233    0.00880   -0.00177
 49 H    -0.01175    0.00722   -0.01380
 50 H     0.01218   -0.02168   -0.00836
 51 H     0.00082   -0.01884    0.01959
 52 H     0.03082    0.00859    0.06845
 53 H    -0.00892    0.00999   -0.00452
 54 H     0.00544   -0.00408   -0.01235
 55 H     0.00526   -0.01848    0.00288
 56 H     0.02011   -0.05411    0.07926
 57 H     0.00252   -0.00260   -0.01612
 58 H     0.00721    0.00556   -0.00494
 59 H    -0.00609    0.03168   -0.00108
 60 H    -0.00280    0.02618   -0.01611
 61 H     0.00474    0.02165   -0.00258
 62 H     0.00434    0.02829   -0.00050
 63 H    -0.06525   -0.09938   -0.06346
 64 H     0.05024   -0.08261    0.02469
 65 O    -0.02574    0.00141   -0.00498
 66 O    -0.00475   -0.04186    0.04233
 67 O    -0.00133    0.02730    0.00641
 68 O     0.01606   -0.04294    0.03970
 69 O    -0.00880    0.01991   -0.00055
 70 O     0.00686    0.02087    0.00523
 71 O    -0.00790   -0.00025   -0.00625
 72 O    -0.00966    0.22073    0.03577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171012    1.484677   14.200380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452994    3.705569   14.194627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741038    1.484807   14.203746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027766    3.705421   14.199956    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314371    4.445192   16.314776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028974    2.227213   16.327067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742641    4.448635   16.287452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460208    2.227065   16.313930    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738858    5.935488   14.198718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027187    8.160569   14.202435    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309881    5.931977   14.207165    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592979    8.160453   14.201697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601948    6.676386   16.306872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313529    8.907588   16.314780    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026410    6.678198   16.303832    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308214    1.482529   14.203363    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593655    3.707043   14.198226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171942    4.449197   16.296013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598688    2.224622   16.308178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170050    5.934760   14.198920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454905    8.160320   14.197029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742854    8.903734   16.299815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455862    6.677887   16.306875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173385    8.904863   16.296346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165843    1.272071   20.069316    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126068    2.145798   18.983424    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852516    2.130490   20.659605    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825487    4.217959   19.832207    ( 0.0000,  0.0000,  0.0000)
  52 H      3.939040    4.006482   18.709140    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615731    3.589907   20.056503    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941215    4.665179   18.964473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417725    1.289730   20.606275    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408581    2.981031   20.440372    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457320    5.923160   20.742978    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774149    6.672820   20.948809    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801058    8.842489   20.043678    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997522    8.875684   18.999305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663506    7.970587   20.413172    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004740    8.638184   18.977987    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695000    5.727869   20.346383    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597177    7.293323   20.534740    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304824    2.129440   19.968426    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835366    4.120150   19.704053    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105527    8.830687   19.951847    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861675    2.166759   20.985290    ( 0.0000,  0.0000,  0.0000)
  69 O      0.066974    6.784022   21.064380    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825300    8.881639   19.982843    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129768    4.450148   19.921700    ( 0.0000,  0.0000,  0.0000)
  72 O      5.100631    6.484247   20.837331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:13  -5.95   +inf  -266.918224    2             
iter:   2  19:39:16  -6.88  -4.32  -266.918256    2             
iter:   3  19:40:19  -7.50  -4.46  -266.918208    2             

Converged after 3 iterations.

Dipole moment: (24.579861, 11.579020, 0.107613) |e|*Ang

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

Kinetic:       -620.213154
Potential:     +464.800897
External:        +0.000000
XC:            -122.183983
Entropy (-ST):   -0.553610
Local:          +10.954837
--------------------------
Free energy:   -267.195013
Extrapolated:  -266.918208

Fermi level: -2.23377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47735    0.22988
  0   295     -2.44556    0.22316
  0   296     -2.42152    0.21683
  0   297     -2.27195    0.14857

  1   294     -2.53280    0.23803
  1   295     -2.51645    0.23603
  1   296     -2.47147    0.22876
  1   297     -2.37051    0.19924


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00141    0.03916
  1 Cu    0.00272    0.00125    0.03967
  2 Cu    0.00025   -0.00162    0.04008
  3 Cu    0.00121    0.00250    0.04203
  4 Cu    0.00870   -0.00029   -0.01458
  5 Cu    0.00837    0.00594   -0.00729
  6 Cu    0.00422   -0.00202   -0.01372
  7 Cu    0.00251    0.00056    0.00338
  8 Cu   -0.00244   -0.00086   -0.00103
  9 Cu   -0.00080    0.00028   -0.00129
 10 Cu   -0.00095    0.00012   -0.00174
 11 Cu   -0.00140   -0.00001   -0.00158
 12 Cu   -0.00189   -0.00191   -0.00067
 13 Cu   -0.00088   -0.00227   -0.00712
 14 Cu   -0.00200   -0.00153   -0.00338
 15 Cu   -0.00332   -0.00252   -0.00793
 16 Cu    0.00026    0.00038    0.04266
 17 Cu    0.00214    0.00138    0.03530
 18 Cu    0.00010    0.00325    0.03843
 19 Cu   -0.00177    0.00189    0.04104
 20 Cu    0.00313   -0.00729    0.00097
 21 Cu    0.00895    0.00486    0.00176
 22 Cu   -0.00218    0.00783   -0.00109
 23 Cu   -0.00136   -0.00014   -0.00264
 24 Cu   -0.00088   -0.00048    0.00048
 25 Cu   -0.00079   -0.00134    0.00016
 26 Cu   -0.00133   -0.00175    0.00173
 27 Cu   -0.00100   -0.00261   -0.00009
 28 Cu   -0.00062   -0.00202   -0.00186
 29 Cu   -0.00127   -0.00225   -0.00314
 30 Cu    0.00008    0.00118    0.04269
 31 Cu   -0.00274    0.00101    0.03934
 32 Cu    0.00363    0.00125    0.00378
 33 Cu    0.00051    0.00043   -0.02673
 34 Cu    0.00004   -0.00110   -0.00118
 35 Cu   -0.00066   -0.00046   -0.00006
 36 Cu   -0.00134   -0.00155   -0.00257
 37 Cu   -0.00160   -0.00136   -0.00134
 38 Cu    0.00062    0.00387    0.04085
 39 Cu    0.00049    0.00118    0.04323
 40 Cu   -0.00110    0.00271   -0.00829
 41 Cu    0.01181    0.00359   -0.00978
 42 Cu    0.00604    0.00354   -0.01291
 43 Cu   -0.00073   -0.00137    0.00038
 44 Cu   -0.00140   -0.00057    0.00042
 45 Cu   -0.00221   -0.00042   -0.00216
 46 Cu   -0.00246   -0.00179   -0.00243
 47 Cu   -0.00300   -0.00225   -0.00060
 48 H    -0.02168    0.00935   -0.00206
 49 H    -0.01298    0.00768   -0.01456
 50 H     0.01414   -0.02158   -0.00661
 51 H     0.00464   -0.02777    0.01774
 52 H     0.03083   -0.00382    0.06989
 53 H    -0.00766    0.01142   -0.00467
 54 H     0.00499   -0.00323   -0.01340
 55 H     0.00491   -0.01901    0.00455
 56 H     0.01584   -0.04910    0.07493
 57 H     0.00125   -0.00427   -0.01627
 58 H     0.00901    0.00010   -0.00552
 59 H    -0.00586    0.03338   -0.00187
 60 H    -0.00341    0.02889   -0.01847
 61 H     0.00484    0.02211   -0.00317
 62 H     0.00432    0.02843   -0.00129
 63 H    -0.07785   -0.13285   -0.07997
 64 H     0.06462   -0.12018    0.03326
 65 O    -0.02898    0.00197   -0.00588
 66 O    -0.01111   -0.10667    0.06321
 67 O    -0.00271    0.02698    0.00698
 68 O     0.01707   -0.05052    0.05119
 69 O    -0.00695    0.00824   -0.00172
 70 O     0.00284    0.02966    0.00373
 71 O    -0.01190   -0.00135   -0.00424
 72 O    -0.01553    0.17949    0.03479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170970    1.484720   14.200379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452955    3.705608   14.194559    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741008    1.484866   14.203740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027751    3.705457   14.199885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314353    4.445289   16.314711    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028925    2.227316   16.326975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742586    4.448751   16.287237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460138    2.227167   16.313819    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738828    5.935563   14.198631    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027156    8.160648   14.202417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309855    5.932018   14.207146    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592935    8.160493   14.201706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601916    6.676462   16.306875    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313490    8.907662   16.314735    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026377    6.678287   16.303751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308179    1.482568   14.203366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593632    3.707075   14.198210    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171891    4.449301   16.295920    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598639    2.224695   16.308116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170018    5.934805   14.198908    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454862    8.160398   14.197005    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742789    8.903816   16.299753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455796    6.677978   16.306798    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173307    8.904937   16.296305    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165830    1.272110   20.069278    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125873    2.145765   18.983463    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852646    2.130119   20.660001    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825733    4.217098   19.831690    ( 0.0000,  0.0000,  0.0000)
  52 H      3.939321    4.004982   18.708641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615860    3.590007   20.056470    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941178    4.665283   18.964453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417965    1.289456   20.606695    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408589    2.980444   20.440631    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457139    5.923082   20.742969    ( 0.0000,  0.0000,  0.0000)
  58 H      6.773899    6.672617   20.948673    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801046    8.842626   20.043664    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997524    8.875903   18.999212    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663389    7.970721   20.413135    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004760    8.638241   18.977999    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694496    5.726877   20.345810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597058    7.292485   20.534668    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304814    2.129449   19.968418    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835335    4.117649   19.703603    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105453    8.830726   19.951881    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861880    2.166246   20.985982    ( 0.0000,  0.0000,  0.0000)
  69 O      0.066631    6.783988   21.064342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825380    8.881675   19.982851    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129856    4.450217   19.921634    ( 0.0000,  0.0000,  0.0000)
  72 O      5.100127    6.484077   20.837495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:17  -5.24   +inf  -266.921039    2             
iter:   2  19:48:20  -5.14  -3.55  -266.919871    2             
iter:   3  19:49:22  -5.97  -3.64  -266.918684    2             
iter:   4  19:50:25  -6.52  -4.42  -266.918637    2             
iter:   5  19:51:28  -6.83  -4.61  -266.918625    2             
iter:   6  19:52:31  -7.43  -4.55  -266.918627    2             

Converged after 6 iterations.

Dipole moment: (24.602049, 11.556917, 0.106870) |e|*Ang

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

Kinetic:       -620.209959
Potential:     +464.797360
External:        +0.000000
XC:            -122.182919
Entropy (-ST):   -0.553591
Local:          +10.953686
--------------------------
Free energy:   -267.195423
Extrapolated:  -266.918627

Fermi level: -2.23391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47747    0.22988
  0   295     -2.44566    0.22315
  0   296     -2.42163    0.21682
  0   297     -2.27206    0.14856

  1   294     -2.53292    0.23803
  1   295     -2.51654    0.23602
  1   296     -2.47158    0.22876
  1   297     -2.37079    0.19930


No gap

Forces in eV/Ang:
  0 Cu    0.00070   -0.00103    0.04034
  1 Cu    0.00259    0.00019    0.04080
  2 Cu    0.00030   -0.00134    0.04130
  3 Cu    0.00137    0.00142    0.04322
  4 Cu    0.00867   -0.00144   -0.01349
  5 Cu    0.00835    0.00577   -0.00615
  6 Cu    0.00418   -0.00314   -0.01246
  7 Cu    0.00254    0.00035    0.00447
  8 Cu   -0.00276   -0.00131   -0.00136
  9 Cu   -0.00099   -0.00010   -0.00106
 10 Cu   -0.00105   -0.00034   -0.00180
 11 Cu   -0.00136   -0.00037   -0.00106
 12 Cu   -0.00294   -0.00204    0.00053
 13 Cu   -0.00098   -0.00152   -0.00785
 14 Cu   -0.00173   -0.00043   -0.00340
 15 Cu   -0.00348   -0.00217   -0.00910
 16 Cu    0.00013    0.00032    0.04388
 17 Cu    0.00214    0.00233    0.03653
 18 Cu    0.00014    0.00311    0.03976
 19 Cu   -0.00178    0.00277    0.04221
 20 Cu    0.00323   -0.00629    0.00233
 21 Cu    0.00903    0.00527    0.00254
 22 Cu   -0.00217    0.00835   -0.00001
 23 Cu   -0.00139    0.00081   -0.00243
 24 Cu   -0.00083    0.00036    0.00026
 25 Cu   -0.00071   -0.00042    0.00033
 26 Cu   -0.00153   -0.00109    0.00117
 27 Cu   -0.00143   -0.00236    0.00078
 28 Cu   -0.00126   -0.00127   -0.00071
 29 Cu   -0.00209   -0.00265   -0.00037
 30 Cu    0.00002    0.00146    0.04396
 31 Cu   -0.00276   -0.00013    0.04043
 32 Cu    0.00353    0.00097    0.00514
 33 Cu    0.00051   -0.00062   -0.02541
 34 Cu   -0.00001   -0.00153   -0.00148
 35 Cu   -0.00088   -0.00075    0.00027
 36 Cu   -0.00104   -0.00172   -0.00184
 37 Cu   -0.00194   -0.00062   -0.00046
 38 Cu    0.00072    0.00380    0.04211
 39 Cu    0.00051    0.00208    0.04435
 40 Cu   -0.00129    0.00366   -0.00694
 41 Cu    0.01182    0.00464   -0.00885
 42 Cu    0.00590    0.00391   -0.01209
 43 Cu   -0.00115   -0.00038    0.00035
 44 Cu   -0.00171    0.00030    0.00028
 45 Cu   -0.00239    0.00015   -0.00050
 46 Cu   -0.00178   -0.00191   -0.00017
 47 Cu   -0.00284   -0.00135   -0.00017
 48 H    -0.02188    0.00911   -0.00188
 49 H    -0.01218    0.00786   -0.01511
 50 H     0.01164   -0.02092   -0.00658
 51 H    -0.00208   -0.02318    0.01957
 52 H     0.03091    0.00347    0.06825
 53 H    -0.00964    0.01014   -0.00442
 54 H     0.00471   -0.00314   -0.01422
 55 H     0.00514   -0.02079    0.00441
 56 H     0.02009   -0.05508    0.07852
 57 H     0.00110   -0.00120   -0.01550
 58 H     0.00754    0.00273   -0.00484
 59 H    -0.00168    0.03182   -0.00136
 60 H    -0.00353    0.02688   -0.01421
 61 H     0.00478    0.02058   -0.00242
 62 H     0.00442    0.02797   -0.00107
 63 H    -0.06415   -0.09998   -0.06332
 64 H     0.05790   -0.09856    0.03000
 65 O    -0.02666    0.00451   -0.00297
 66 O     0.00567   -0.03638    0.04973
 67 O     0.00280    0.02850    0.00672
 68 O     0.01838   -0.03706    0.03803
 69 O    -0.00774    0.01321   -0.00204
 70 O    -0.00338    0.02539   -0.00033
 71 O    -0.00958    0.00046   -0.00339
 72 O    -0.02004    0.23383    0.02889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170919    1.484773   14.200374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452909    3.705659   14.194476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740970    1.484939   14.203724    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027729    3.705503   14.199798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314323    4.445404   16.314630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028862    2.227450   16.326853    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742521    4.448885   16.286988    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460056    2.227297   16.313673    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738790    5.935653   14.198524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027121    8.160745   14.202390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309823    5.932070   14.207122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592882    8.160543   14.201713    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601876    6.676553   16.306867    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313443    8.907758   16.314665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026335    6.678388   16.303647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308137    1.482616   14.203364    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593605    3.707114   14.198190    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171833    4.449424   16.295799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598579    2.224791   16.308034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169980    5.934860   14.198891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454809    8.160493   14.196971    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742710    8.903925   16.299668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455716    6.678084   16.306698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173213    8.905034   16.296243    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165817    1.272166   20.069231    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125631    2.145727   18.983489    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852798    2.129677   20.660505    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826018    4.215998   19.831050    ( 0.0000,  0.0000,  0.0000)
  52 H      3.939652    4.003098   18.708065    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616024    3.590146   20.056428    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941126    4.665423   18.964412    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418275    1.289126   20.607238    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408589    2.979735   20.440916    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456930    5.922941   20.742942    ( 0.0000,  0.0000,  0.0000)
  58 H      6.773626    6.672333   20.948512    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801041    8.842782   20.043646    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997531    8.876167   18.999059    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663243    7.970866   20.413093    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004780    8.638298   18.977991    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693525    5.724973   20.344653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597352    7.290721   20.534853    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304814    2.129469   19.968442    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835356    4.114707   19.703012    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105404    8.830782   19.951944    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862138    2.165633   20.986792    ( 0.0000,  0.0000,  0.0000)
  69 O      0.066143    6.783999   21.064310    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825450    8.881683   19.982895    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129954    4.450282   19.921577    ( 0.0000,  0.0000,  0.0000)
  72 O      5.099421    6.485504   20.837891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:38  -5.25   +inf  -266.919640    2             
iter:   2  19:57:41  -6.57  -4.09  -266.919426    2             
iter:   3  19:58:44  -6.34  -4.27  -266.919422    2             
iter:   4  19:59:47  -5.40  -4.12  -266.919622    2             
iter:   5  20:00:50  -5.99  -4.21  -266.919261    2             
iter:   6  20:01:53  -6.67  -4.63  -266.919249    2             
iter:   7  20:02:56  -7.32  -4.79  -266.919247    2             
iter:   8  20:03:59  -7.34  -5.07  -266.919253    2             
iter:   9  20:05:02  -7.38  -4.97  -266.919245    2             
iter:  10  20:06:05  -8.93  -5.33  -266.919246    2             

Converged after 10 iterations.

Dipole moment: (24.634837, 11.532297, 0.105541) |e|*Ang

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

Kinetic:       -620.208771
Potential:     +464.792368
External:        +0.000000
XC:            -122.180204
Entropy (-ST):   -0.553589
Local:          +10.954156
--------------------------
Free energy:   -267.196040
Extrapolated:  -266.919246

Fermi level: -2.23462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47809    0.22986
  0   295     -2.44635    0.22314
  0   296     -2.42231    0.21682
  0   297     -2.27274    0.14855

  1   294     -2.53361    0.23803
  1   295     -2.51730    0.23603
  1   296     -2.47228    0.22876
  1   297     -2.37151    0.19930


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00133    0.04156
  1 Cu    0.00285    0.00097    0.04195
  2 Cu    0.00013   -0.00156    0.04260
  3 Cu    0.00106    0.00223    0.04436
  4 Cu    0.00865   -0.00127   -0.01464
  5 Cu    0.00803    0.00575   -0.00661
  6 Cu    0.00465   -0.00283   -0.01353
  7 Cu    0.00268    0.00040    0.00395
  8 Cu   -0.00279   -0.00155   -0.00075
  9 Cu   -0.00116   -0.00001   -0.00069
 10 Cu   -0.00111   -0.00074   -0.00084
 11 Cu   -0.00097   -0.00014   -0.00061
 12 Cu   -0.00274   -0.00209   -0.00030
 13 Cu   -0.00125   -0.00336   -0.00588
 14 Cu   -0.00221   -0.00074   -0.00297
 15 Cu   -0.00336   -0.00329   -0.00649
 16 Cu    0.00039    0.00021    0.04470
 17 Cu    0.00217    0.00179    0.03767
 18 Cu    0.00009    0.00309    0.04034
 19 Cu   -0.00165    0.00231    0.04319
 20 Cu    0.00344   -0.00650    0.00184
 21 Cu    0.00945    0.00530    0.00172
 22 Cu   -0.00222    0.00823   -0.00083
 23 Cu   -0.00128    0.00159   -0.00139
 24 Cu   -0.00115   -0.00008    0.00176
 25 Cu   -0.00075   -0.00008    0.00087
 26 Cu   -0.00141   -0.00139    0.00199
 27 Cu   -0.00163   -0.00057    0.00170
 28 Cu   -0.00193   -0.00146    0.00261
 29 Cu   -0.00235    0.00010    0.00010
 30 Cu    0.00022    0.00124    0.04516
 31 Cu   -0.00271    0.00076    0.04173
 32 Cu    0.00361    0.00109    0.00461
 33 Cu   -0.00001   -0.00040   -0.02667
 34 Cu    0.00001   -0.00144   -0.00064
 35 Cu   -0.00121   -0.00062    0.00039
 36 Cu   -0.00087   -0.00183   -0.00113
 37 Cu   -0.00193   -0.00206    0.00120
 38 Cu    0.00051    0.00373    0.04284
 39 Cu    0.00034    0.00158    0.04536
 40 Cu   -0.00148    0.00353   -0.00734
 41 Cu    0.01169    0.00469   -0.00933
 42 Cu    0.00545    0.00404   -0.01307
 43 Cu   -0.00130    0.00020    0.00074
 44 Cu   -0.00158    0.00000    0.00161
 45 Cu   -0.00197   -0.00009    0.00218
 46 Cu   -0.00149   -0.00010    0.00053
 47 Cu   -0.00269   -0.00143    0.00276
 48 H    -0.02114    0.00776   -0.00178
 49 H    -0.01125    0.00744   -0.01327
 50 H     0.01044   -0.02116   -0.00604
 51 H    -0.00767   -0.02382    0.02093
 52 H     0.03070    0.00311    0.06311
 53 H    -0.01147    0.00680   -0.00404
 54 H     0.00525   -0.00373   -0.01298
 55 H     0.00315   -0.02591    0.00306
 56 H     0.02221   -0.06125    0.08091
 57 H    -0.00161    0.00795   -0.01202
 58 H     0.00283    0.00629   -0.00442
 59 H     0.00329    0.03199   -0.00131
 60 H    -0.00469    0.02666   -0.00541
 61 H     0.00445    0.02073   -0.00236
 62 H     0.00446    0.02838    0.00150
 63 H    -0.00476    0.01253    0.01022
 64 H    -0.00239    0.00192   -0.00655
 65 O    -0.02640    0.00402   -0.00568
 66 O     0.00594   -0.02822    0.05059
 67 O     0.00095    0.02824    0.00273
 68 O     0.01722   -0.02917    0.03440
 69 O     0.00150    0.00580   -0.00482
 70 O    -0.00658    0.02859   -0.01096
 71 O    -0.00423    0.00261   -0.00578
 72 O    -0.01992    0.00967   -0.01171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170853    1.484838   14.200368    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452852    3.705727   14.194375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740923    1.485029   14.203707    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027702    3.705564   14.199693    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314280    4.445543   16.314518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028776    2.227609   16.326710    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742438    4.449040   16.286699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459959    2.227453   16.313506    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738742    5.935769   14.198401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027076    8.160862   14.202367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309785    5.932140   14.207095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592817    8.160602   14.201727    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601824    6.676685   16.306854    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313375    8.907884   16.314597    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026278    6.678534   16.303517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308087    1.482675   14.203364    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593568    3.707164   14.198165    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171765    4.449570   16.295645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598505    2.224901   16.307940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169932    5.934935   14.198870    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454743    8.160608   14.196940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742614    8.904068   16.299579    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455623    6.678231   16.306573    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173101    8.905160   16.296182    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165807    1.272232   20.069172    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125333    2.145678   18.983517    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852967    2.129133   20.661160    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826298    4.214562   19.830262    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940051    4.000683   18.707335    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616217    3.590303   20.056377    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941060    4.665604   18.964353    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418661    1.288664   20.607935    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408600    2.978795   20.441266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456657    5.922808   20.742928    ( 0.0000,  0.0000,  0.0000)
  58 H      6.773273    6.671978   20.948321    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801099    8.842969   20.043625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997535    8.876491   18.998915    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663057    7.971027   20.413044    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004802    8.638361   18.977984    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692537    5.723000   20.343472    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597577    7.288742   20.535004    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304827    2.129496   19.968481    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835450    4.111246   19.702241    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105368    8.830861   19.952005    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862458    2.164964   20.987730    ( 0.0000,  0.0000,  0.0000)
  69 O      0.065553    6.783997   21.064258    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825473    8.881687   19.982876    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130123    4.450364   19.921507    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098441    6.486764   20.838176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:48  -5.29   +inf  -266.919205    2             
iter:   2  20:08:51  -6.47  -4.11  -266.919210    2             
iter:   3  20:09:54  -6.92  -4.21  -266.919123    2             
iter:   4  20:10:57  -6.18  -4.21  -266.919035    2             
iter:   5  20:12:00  -7.10  -4.45  -266.919032    2             
iter:   6  20:13:03  -7.51  -4.75  -266.919034    2             

Converged after 6 iterations.

Dipole moment: (24.674905, 11.501085, 0.104842) |e|*Ang

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

Kinetic:       -620.158411
Potential:     +464.749273
External:        +0.000000
XC:            -122.186455
Entropy (-ST):   -0.553574
Local:          +10.953346
--------------------------
Free energy:   -267.195821
Extrapolated:  -266.919034

Fermi level: -2.23489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47832    0.22985
  0   295     -2.44659    0.22314
  0   296     -2.42256    0.21681
  0   297     -2.27297    0.14852

  1   294     -2.53386    0.23803
  1   295     -2.51756    0.23603
  1   296     -2.47253    0.22875
  1   297     -2.37179    0.19931


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00143    0.04255
  1 Cu    0.00286    0.00120    0.04286
  2 Cu    0.00013   -0.00169    0.04366
  3 Cu    0.00104    0.00245    0.04535
  4 Cu    0.00859   -0.00121   -0.01521
  5 Cu    0.00789    0.00569   -0.00676
  6 Cu    0.00485   -0.00270   -0.01399
  7 Cu    0.00270    0.00034    0.00375
  8 Cu   -0.00262   -0.00181   -0.00173
  9 Cu   -0.00112    0.00007   -0.00100
 10 Cu   -0.00113   -0.00117   -0.00169
 11 Cu   -0.00071    0.00014   -0.00057
 12 Cu   -0.00336   -0.00120    0.00397
 13 Cu    0.00018   -0.00299   -0.00683
 14 Cu   -0.00089    0.00226   -0.00084
 15 Cu   -0.00395   -0.00374   -0.00794
 16 Cu    0.00042    0.00032    0.04548
 17 Cu    0.00220    0.00153    0.03882
 18 Cu    0.00008    0.00319    0.04105
 19 Cu   -0.00164    0.00205    0.04413
 20 Cu    0.00359   -0.00663    0.00182
 21 Cu    0.00969    0.00551    0.00113
 22 Cu   -0.00223    0.00840   -0.00108
 23 Cu   -0.00108    0.00161   -0.00108
 24 Cu   -0.00125   -0.00061    0.00113
 25 Cu   -0.00073   -0.00017    0.00039
 26 Cu   -0.00116   -0.00171    0.00075
 27 Cu   -0.00203   -0.00214    0.00432
 28 Cu   -0.00203   -0.00194    0.00280
 29 Cu   -0.00302   -0.00230    0.00385
 30 Cu    0.00026    0.00110    0.04623
 31 Cu   -0.00270    0.00099    0.04264
 32 Cu    0.00363    0.00097    0.00453
 33 Cu   -0.00022   -0.00031   -0.02713
 34 Cu    0.00018   -0.00149   -0.00159
 35 Cu   -0.00136   -0.00045   -0.00017
 36 Cu   -0.00137   -0.00109    0.00176
 37 Cu   -0.00230   -0.00114    0.00282
 38 Cu    0.00050    0.00384    0.04365
 39 Cu    0.00032    0.00134    0.04630
 40 Cu   -0.00167    0.00346   -0.00736
 41 Cu    0.01161    0.00483   -0.00966
 42 Cu    0.00513    0.00425   -0.01366
 43 Cu   -0.00133    0.00030   -0.00006
 44 Cu   -0.00138   -0.00039    0.00099
 45 Cu   -0.00203   -0.00159    0.00233
 46 Cu   -0.00016   -0.00128    0.00393
 47 Cu   -0.00203   -0.00210    0.00349
 48 H    -0.02036    0.00715   -0.00178
 49 H    -0.01113    0.00780   -0.00998
 50 H     0.01014   -0.02115   -0.00413
 51 H    -0.00941   -0.02720    0.02028
 52 H     0.03239   -0.00306    0.05491
 53 H    -0.01334    0.00478   -0.00387
 54 H     0.00523   -0.00337   -0.01116
 55 H     0.00281   -0.02944    0.00397
 56 H     0.02482   -0.06608    0.08263
 57 H    -0.00503    0.01532   -0.00935
 58 H    -0.00275    0.00720   -0.00497
 59 H     0.00505    0.03250   -0.00201
 60 H    -0.00632    0.02740    0.00066
 61 H     0.00459    0.02173   -0.00316
 62 H     0.00494    0.02869    0.00400
 63 H     0.04757    0.11280    0.07523
 64 H    -0.06814    0.10397   -0.04666
 65 O    -0.02799    0.00777   -0.01009
 66 O     0.00880   -0.01527    0.05888
 67 O     0.00012    0.02518   -0.00123
 68 O     0.01905   -0.02451    0.03491
 69 O     0.01090   -0.00808   -0.00919
 70 O    -0.01183    0.03675   -0.02238
 71 O    -0.00273    0.00788   -0.00869
 72 O    -0.01102   -0.21103   -0.04349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170775    1.484912   14.200352    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452784    3.705813   14.194252    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740865    1.485132   14.203678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027672    3.705645   14.199570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314214    4.445716   16.314421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028682    2.227798   16.326535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742349    4.449250   16.286399    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459838    2.227634   16.313301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738686    5.935915   14.198264    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027019    8.160994   14.202339    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309739    5.932228   14.207060    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592743    8.160668   14.201733    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601753    6.676843   16.306865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313285    8.908035   16.314534    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026196    6.678700   16.303400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308029    1.482745   14.203356    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593519    3.707227   14.198127    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171683    4.449750   16.295488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598411    2.225037   16.307852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169872    5.935033   14.198837    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454664    8.160741   14.196905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742499    8.904231   16.299487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455529    6.678407   16.306458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172976    8.905312   16.296132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165807    1.272303   20.069100    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124978    2.145624   18.983580    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853153    2.128480   20.661992    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826551    4.212732   19.829316    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940549    3.997643   18.706361    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616417    3.590457   20.056316    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940979    4.665834   18.964294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.419125    1.288022   20.608802    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408653    2.977553   20.441713    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456280    5.922768   20.742954    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772776    6.671558   20.948091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801242    8.843197   20.043592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997517    8.876889   18.998847    ( 0.0000,  0.0000,  0.0000)
  61 H      0.662831    7.971221   20.412980    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004831    8.638436   18.978005    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692118    5.722082   20.342995    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596994    7.287685   20.534668    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304834    2.129576   19.968485    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835653    4.107387   19.701382    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105336    8.830934   19.952019    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862866    2.164284   20.988815    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064961    6.783826   21.064135    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825388    8.881782   19.982662    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130382    4.450524   19.921389    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097271    6.485381   20.837988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:00  -5.41   +inf  -266.919428    3             
iter:   2  20:21:03  -6.64  -4.24  -266.919460    2             
iter:   3  20:22:06  -7.22  -4.35  -266.919411    2             
iter:   4  20:23:09  -6.61  -4.35  -266.919410    3             
iter:   5  20:24:12  -7.45  -4.55  -266.919376    2             

Converged after 5 iterations.

Dipole moment: (24.716395, 11.458783, 0.104147) |e|*Ang

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

Kinetic:       -620.043930
Potential:     +464.652419
External:        +0.000000
XC:            -122.206667
Entropy (-ST):   -0.553575
Local:          +10.955590
--------------------------
Free energy:   -267.196164
Extrapolated:  -266.919376

Fermi level: -2.23537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47875    0.22984
  0   295     -2.44708    0.22314
  0   296     -2.42302    0.21680
  0   297     -2.27345    0.14852

  1   294     -2.53434    0.23803
  1   295     -2.51804    0.23603
  1   296     -2.47301    0.22875
  1   297     -2.37222    0.19929


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00151    0.04278
  1 Cu    0.00293    0.00125    0.04290
  2 Cu    0.00008   -0.00177    0.04395
  3 Cu    0.00096    0.00249    0.04537
  4 Cu    0.00856   -0.00120   -0.01605
  5 Cu    0.00777    0.00570   -0.00735
  6 Cu    0.00493   -0.00272   -0.01464
  7 Cu    0.00271    0.00034    0.00321
  8 Cu   -0.00257   -0.00198   -0.00181
  9 Cu   -0.00099    0.00037   -0.00010
 10 Cu   -0.00091   -0.00148   -0.00209
 11 Cu   -0.00053    0.00050    0.00044
 12 Cu   -0.00247   -0.00115    0.00083
 13 Cu    0.00072   -0.00288   -0.00708
 14 Cu   -0.00108    0.00172   -0.00100
 15 Cu   -0.00377   -0.00308   -0.00719
 16 Cu    0.00053    0.00042    0.04564
 17 Cu    0.00222    0.00143    0.03900
 18 Cu    0.00006    0.00325    0.04112
 19 Cu   -0.00156    0.00200    0.04428
 20 Cu    0.00359   -0.00654    0.00130
 21 Cu    0.00975    0.00568    0.00049
 22 Cu   -0.00228    0.00851   -0.00164
 23 Cu   -0.00086    0.00109    0.00051
 24 Cu   -0.00105   -0.00150    0.00147
 25 Cu   -0.00066   -0.00049    0.00160
 26 Cu   -0.00099   -0.00209    0.00109
 27 Cu   -0.00186   -0.00287    0.00278
 28 Cu   -0.00157   -0.00337    0.00264
 29 Cu   -0.00234   -0.00220    0.00145
 30 Cu    0.00034    0.00104    0.04648
 31 Cu   -0.00268    0.00105    0.04276
 32 Cu    0.00361    0.00084    0.00403
 33 Cu   -0.00034   -0.00033   -0.02791
 34 Cu    0.00052   -0.00165   -0.00168
 35 Cu   -0.00130   -0.00025    0.00060
 36 Cu   -0.00156   -0.00076    0.00100
 37 Cu   -0.00217   -0.00087    0.00150
 38 Cu    0.00041    0.00394    0.04374
 39 Cu    0.00021    0.00128    0.04649
 40 Cu   -0.00178    0.00358   -0.00791
 41 Cu    0.01156    0.00505   -0.01025
 42 Cu    0.00501    0.00442   -0.01440
 43 Cu   -0.00119   -0.00006    0.00104
 44 Cu   -0.00114   -0.00127    0.00135
 45 Cu   -0.00134   -0.00318    0.00087
 46 Cu   -0.00045   -0.00207    0.00204
 47 Cu   -0.00229   -0.00351    0.00230
 48 H    -0.02005    0.00728   -0.00184
 49 H    -0.01187    0.00735   -0.00902
 50 H     0.01268   -0.02235   -0.00212
 51 H    -0.00353   -0.03846    0.01704
 52 H     0.03115   -0.01766    0.05652
 53 H    -0.01139    0.00606   -0.00435
 54 H     0.00601   -0.00314   -0.01032
 55 H     0.00399   -0.03066    0.00722
 56 H     0.02148   -0.06450    0.07807
 57 H    -0.00471    0.01335   -0.00988
 58 H    -0.00401    0.00751   -0.00494
 59 H    -0.00001    0.03264   -0.00181
 60 H    -0.00555    0.02854   -0.00427
 61 H     0.00428    0.02339   -0.00372
 62 H     0.00463    0.02877    0.00362
 63 H     0.03961    0.10052    0.06657
 64 H    -0.07126    0.10122   -0.04794
 65 O    -0.02789    0.00448   -0.01050
 66 O    -0.00903   -0.07894    0.06378
 67 O    -0.00652    0.02311    0.00120
 68 O     0.01937   -0.03987    0.04515
 69 O     0.00661   -0.00854   -0.00871
 70 O    -0.00635    0.03697   -0.01488
 71 O    -0.00083    0.00317   -0.00912
 72 O    -0.02023   -0.19221   -0.03771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170681    1.484992   14.200321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452705    3.705927   14.194115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740797    1.485245   14.203629    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027638    3.705755   14.199440    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314132    4.445929   16.314299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028584    2.228023   16.326317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742250    4.449514   16.286092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459689    2.227848   16.313056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738622    5.936086   14.198134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026949    8.161131   14.202313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309684    5.932333   14.207033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592658    8.160735   14.201737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601662    6.677019   16.306885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313173    8.908196   16.314476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026092    6.678889   16.303266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307966    1.482827   14.203336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593457    3.707308   14.198086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171579    4.449973   16.295317    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598295    2.225208   16.307756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169801    5.935151   14.198804    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454573    8.160881   14.196869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742371    8.904396   16.299374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455431    6.678604   16.306332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172830    8.905472   16.296080    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165807    1.272385   20.069013    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124538    2.145561   18.983691    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853399    2.127668   20.663051    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826846    4.210274   19.828160    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941168    3.993681   18.705163    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616644    3.590628   20.056236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940895    4.666121   18.964241    ( 0.0000,  0.0000,  0.0000)
  55 H      4.419697    1.287135   20.609908    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408721    2.975943   20.442265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455783    5.922817   20.743014    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772096    6.671072   20.947814    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801420    8.843498   20.043547    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997478    8.877405   18.998801    ( 0.0000,  0.0000,  0.0000)
  61 H      0.662558    7.971488   20.412888    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004868    8.638546   18.978057    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692283    5.722294   20.343269    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595387    7.287727   20.533722    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304816    2.129677   19.968436    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835746    4.102195   19.700528    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105219    8.830988   19.952011    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863394    2.163364   20.990235    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064318    6.783448   21.063930    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825244    8.882009   19.982308    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130770    4.450714   19.921204    ( 0.0000,  0.0000,  0.0000)
  72 O      5.095751    6.481056   20.837301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:13  -5.00   +inf  -266.920453    3             
iter:   2  20:33:16  -6.26  -4.06  -266.920319    2             
iter:   3  20:34:19  -6.59  -4.10  -266.920358    2             
iter:   4  20:35:22  -5.97  -4.08  -266.920121    3             
iter:   5  20:36:25  -6.74  -4.24  -266.920047    3             
iter:   6  20:37:28  -6.99  -4.55  -266.920053    2             
iter:   7  20:38:31  -7.00  -4.71  -266.920108    2             
iter:   8  20:39:34  -7.98  -4.82  -266.920099    2             

Converged after 8 iterations.

Dipole moment: (24.762223, 11.404414, 0.104497) |e|*Ang

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

Kinetic:       -620.301506
Potential:     +464.898899
External:        +0.000000
XC:            -122.195518
Entropy (-ST):   -0.553521
Local:          +10.954786
--------------------------
Free energy:   -267.196860
Extrapolated:  -266.920099

Fermi level: -2.23533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47858    0.22982
  0   295     -2.44698    0.22312
  0   296     -2.42291    0.21678
  0   297     -2.27332    0.14846

  1   294     -2.53425    0.23802
  1   295     -2.51801    0.23603
  1   296     -2.47296    0.22875
  1   297     -2.37201    0.19921


No gap

Forces in eV/Ang:
  0 Cu    0.00069   -0.00165    0.04196
  1 Cu    0.00297    0.00132    0.04221
  2 Cu    0.00012   -0.00181    0.04291
  3 Cu    0.00100    0.00258    0.04470
  4 Cu    0.00856   -0.00092   -0.01506
  5 Cu    0.00791    0.00589   -0.00640
  6 Cu    0.00474   -0.00256   -0.01377
  7 Cu    0.00252    0.00052    0.00405
  8 Cu   -0.00226   -0.00144   -0.00204
  9 Cu   -0.00065    0.00010   -0.00039
 10 Cu   -0.00122   -0.00067   -0.00194
 11 Cu   -0.00120    0.00029    0.00011
 12 Cu   -0.00372   -0.00278    0.00366
 13 Cu   -0.00163   -0.00229   -0.00237
 14 Cu   -0.00100   -0.00138    0.00292
 15 Cu   -0.00217   -0.00300   -0.00279
 16 Cu    0.00042    0.00034    0.04482
 17 Cu    0.00216    0.00149    0.03791
 18 Cu    0.00013    0.00331    0.04045
 19 Cu   -0.00170    0.00204    0.04341
 20 Cu    0.00317   -0.00653    0.00200
 21 Cu    0.00944    0.00568    0.00124
 22 Cu   -0.00233    0.00834   -0.00070
 23 Cu   -0.00107    0.00091   -0.00107
 24 Cu   -0.00144   -0.00094    0.00033
 25 Cu   -0.00089   -0.00048    0.00030
 26 Cu   -0.00095   -0.00169    0.00030
 27 Cu   -0.00204   -0.00225    0.00405
 28 Cu   -0.00252   -0.00118    0.00565
 29 Cu   -0.00249   -0.00169    0.00334
 30 Cu    0.00022    0.00101    0.04541
 31 Cu   -0.00276    0.00110    0.04200
 32 Cu    0.00349    0.00110    0.00484
 33 Cu   -0.00030   -0.00013   -0.02698
 34 Cu    0.00005   -0.00099   -0.00208
 35 Cu   -0.00141   -0.00030   -0.00012
 36 Cu   -0.00093   -0.00252    0.00342
 37 Cu   -0.00208   -0.00056    0.00518
 38 Cu    0.00046    0.00388    0.04289
 39 Cu    0.00041    0.00134    0.04559
 40 Cu   -0.00150    0.00355   -0.00711
 41 Cu    0.01151    0.00501   -0.00955
 42 Cu    0.00523    0.00446   -0.01357
 43 Cu   -0.00117    0.00007   -0.00024
 44 Cu   -0.00125   -0.00063    0.00048
 45 Cu   -0.00200    0.00038    0.00468
 46 Cu   -0.00075   -0.00122    0.00394
 47 Cu   -0.00134   -0.00117    0.00535
 48 H    -0.02091    0.00951   -0.00268
 49 H    -0.01101    0.00801   -0.01198
 50 H     0.01489   -0.01965   -0.00505
 51 H     0.00059   -0.03517    0.01795
 52 H     0.02840   -0.00846    0.07075
 53 H    -0.01032    0.00936   -0.00538
 54 H     0.00685   -0.00389   -0.01070
 55 H     0.00666   -0.02441    0.00871
 56 H     0.01990   -0.05893    0.07380
 57 H     0.00239   -0.00081   -0.01538
 58 H     0.00194    0.00517   -0.00376
 59 H    -0.01015    0.03079   -0.00205
 60 H    -0.00379    0.02725   -0.01637
 61 H     0.00555    0.02320   -0.00430
 62 H     0.00394    0.02788    0.00001
 63 H    -0.03568   -0.04270   -0.02848
 64 H     0.00310   -0.01789   -0.00318
 65 O    -0.02435    0.00333   -0.00665
 66 O    -0.00862   -0.02470    0.03767
 67 O    -0.00167    0.02392    0.00596
 68 O     0.01257   -0.04358    0.03483
 69 O    -0.00883    0.01752   -0.00050
 70 O     0.01268    0.02478    0.00352
 71 O    -0.00464   -0.00207   -0.00989
 72 O     0.00003    0.08876    0.02427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170571    1.485095   14.200265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452619    3.706074   14.193955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740708    1.485390   14.203553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027586    3.705904   14.199294    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314004    4.446171   16.314194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028437    2.228315   16.326133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742139    4.449792   16.285868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459531    2.228114   16.312841    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738544    5.936288   14.197987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026854    8.161287   14.202266    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309613    5.932462   14.206991    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592559    8.160812   14.201722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601540    6.677236   16.306942    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313013    8.908416   16.314481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025954    6.679121   16.303143    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307886    1.482938   14.203295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593373    3.707411   14.198026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171459    4.450226   16.295170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598148    2.225432   16.307714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169713    5.935303   14.198747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454464    8.161047   14.196816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742213    8.904634   16.299301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455324    6.678849   16.306221    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172675    8.905691   16.296081    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165797    1.272520   20.068890    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124002    2.145494   18.983815    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853764    2.126696   20.664369    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827278    4.207015   19.826720    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941897    3.988610   18.703888    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616935    3.590882   20.056109    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940819    4.666478   18.964193    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420470    1.286036   20.611368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408765    2.973960   20.442840    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455256    5.922720   20.743024    ( 0.0000,  0.0000,  0.0000)
  58 H      6.771271    6.670448   20.947496    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801457    8.843850   20.043482    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997446    8.878047   18.998559    ( 0.0000,  0.0000,  0.0000)
  61 H      0.662242    7.971842   20.412748    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004903    8.638675   18.978084    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691849    5.721381   20.342798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593762    7.287050   20.532772    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304843    2.129785   19.968387    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835697    4.096193   19.699165    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105075    8.831021   19.952061    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863953    2.162058   20.991910    ( 0.0000,  0.0000,  0.0000)
  69 O      0.063317    6.783265   21.063766    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825376    8.882174   19.982106    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131267    4.450849   19.920916    ( 0.0000,  0.0000,  0.0000)
  72 O      5.094129    6.477928   20.837087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:27  -5.00   +inf  -266.920602    2             
iter:   2  20:45:30  -5.70  -3.77  -266.920681    2             
iter:   3  20:46:33  -6.49  -3.88  -266.920253    2             
iter:   4  20:47:36  -5.85  -4.21  -266.920373    2             
iter:   5  20:48:38  -6.92  -4.39  -266.920268    2             
iter:   6  20:49:41  -6.90  -4.50  -266.920203    2             
iter:   7  20:50:44  -6.80  -4.62  -266.920166    2             
iter:   8  20:51:47  -8.11  -4.83  -266.920159    2             

Converged after 8 iterations.

Dipole moment: (24.832430, 11.344855, 0.105396) |e|*Ang

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

Kinetic:       -619.769542
Potential:     +464.428023
External:        +0.000000
XC:            -122.252682
Entropy (-ST):   -0.553620
Local:          +10.950852
--------------------------
Free energy:   -267.196969
Extrapolated:  -266.920159

Fermi level: -2.23446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47779    0.22983
  0   295     -2.44619    0.22315
  0   296     -2.42209    0.21680
  0   297     -2.27257    0.14854

  1   294     -2.53345    0.23803
  1   295     -2.51705    0.23601
  1   296     -2.47210    0.22875
  1   297     -2.37125    0.19926


No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.00104    0.04274
  1 Cu    0.00253    0.00091    0.04276
  2 Cu    0.00025   -0.00156    0.04402
  3 Cu    0.00126    0.00208    0.04532
  4 Cu    0.00835   -0.00188   -0.01714
  5 Cu    0.00762    0.00631   -0.00820
  6 Cu    0.00483   -0.00341   -0.01540
  7 Cu    0.00261    0.00088    0.00253
  8 Cu   -0.00270   -0.00152   -0.00283
  9 Cu   -0.00078   -0.00037    0.00025
 10 Cu   -0.00092   -0.00105   -0.00270
 11 Cu   -0.00133   -0.00045    0.00042
 12 Cu   -0.00399   -0.00374   -0.00011
 13 Cu   -0.00096   -0.00275   -0.00740
 14 Cu   -0.00160   -0.00085   -0.00200
 15 Cu   -0.00238   -0.00260   -0.00778
 16 Cu    0.00040    0.00050    0.04545
 17 Cu    0.00234    0.00163    0.03872
 18 Cu    0.00002    0.00294    0.04089
 19 Cu   -0.00153    0.00207    0.04384
 20 Cu    0.00378   -0.00576    0.00051
 21 Cu    0.00981    0.00578   -0.00103
 22 Cu   -0.00227    0.00877   -0.00260
 23 Cu   -0.00118    0.00052   -0.00029
 24 Cu   -0.00090    0.00015   -0.00007
 25 Cu   -0.00078   -0.00030   -0.00021
 26 Cu   -0.00129   -0.00024   -0.00083
 27 Cu   -0.00189   -0.00243   -0.00014
 28 Cu   -0.00301   -0.00046    0.00139
 29 Cu   -0.00373   -0.00180    0.00116
 30 Cu    0.00033    0.00123    0.04672
 31 Cu   -0.00256    0.00064    0.04283
 32 Cu    0.00350    0.00097    0.00372
 33 Cu   -0.00032   -0.00093   -0.02864
 34 Cu    0.00038   -0.00161   -0.00277
 35 Cu   -0.00108   -0.00117   -0.00047
 36 Cu    0.00001   -0.00345   -0.00105
 37 Cu   -0.00217   -0.00065    0.00051
 38 Cu    0.00061    0.00399    0.04358
 39 Cu    0.00007    0.00140    0.04610
 40 Cu   -0.00223    0.00435   -0.00889
 41 Cu    0.01143    0.00613   -0.01166
 42 Cu    0.00464    0.00443   -0.01592
 43 Cu   -0.00108   -0.00030   -0.00071
 44 Cu   -0.00122    0.00014   -0.00023
 45 Cu   -0.00122    0.00036    0.00123
 46 Cu    0.00043   -0.00203    0.00142
 47 Cu   -0.00131   -0.00063    0.00078
 48 H    -0.02079    0.01011   -0.00291
 49 H    -0.01147    0.00823   -0.01431
 50 H     0.01462   -0.01953   -0.00398
 51 H    -0.00446   -0.03758    0.01714
 52 H     0.02742   -0.01312    0.06706
 53 H    -0.01033    0.01094   -0.00585
 54 H     0.00673   -0.00277   -0.01336
 55 H     0.00784   -0.02556    0.01012
 56 H     0.01919   -0.05830    0.07205
 57 H     0.00091    0.00055   -0.01484
 58 H     0.00145    0.00216   -0.00385
 59 H    -0.00703    0.02974   -0.00232
 60 H    -0.00353    0.02723   -0.01702
 61 H     0.00479    0.02128   -0.00362
 62 H     0.00379    0.02716   -0.00093
 63 H    -0.06985   -0.10776   -0.07222
 64 H     0.04520   -0.09087    0.02269
 65 O    -0.02355    0.00303   -0.00216
 66 O    -0.00295   -0.01573    0.04139
 67 O     0.00182    0.02529    0.00681
 68 O     0.01469   -0.04119    0.03480
 69 O    -0.00832    0.01727   -0.00110
 70 O     0.00846    0.01863    0.00492
 71 O    -0.00587   -0.00331   -0.00519
 72 O    -0.01436    0.23190    0.03918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170438    1.485219   14.200170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452525    3.706250   14.193786    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740604    1.485562   14.203436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027508    3.706078   14.199143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313821    4.446424   16.314032    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028250    2.228667   16.325890    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742003    4.450089   16.285656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459356    2.228440   16.312562    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738449    5.936510   14.197842    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026744    8.161485   14.202191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309528    5.932619   14.206924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592439    8.160928   14.201667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601388    6.677492   16.306956    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312791    8.908710   16.314470    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025754    6.679393   16.302988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307794    1.483067   14.203219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593273    3.707522   14.197939    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171337    4.450490   16.294961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597968    2.225712   16.307640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169611    5.935482   14.198655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454336    8.161252   14.196732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742036    8.904948   16.299201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455230    6.679126   16.306077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172510    8.905982   16.296052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165774    1.272724   20.068727    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123361    2.145429   18.983904    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854246    2.125558   20.665965    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827749    4.202881   19.824977    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942733    3.982319   18.702471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617289    3.591252   20.055924    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940753    4.666928   18.964097    ( 0.0000,  0.0000,  0.0000)
  55 H      4.421474    1.284698   20.613215    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408770    2.971604   20.443412    ( 0.0000,  0.0000,  0.0000)
  57 H      0.454672    5.922500   20.742992    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770292    6.669624   20.947133    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801408    8.844241   20.043391    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997423    8.878818   18.998101    ( 0.0000,  0.0000,  0.0000)
  61 H      0.661869    7.972253   20.412570    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004933    8.638813   18.978067    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690141    5.718056   20.340718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592930    7.284230   20.532317    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304926    2.129896   19.968421    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835609    4.089541   19.697362    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104970    8.831063   19.952188    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864588    2.160393   20.993857    ( 0.0000,  0.0000,  0.0000)
  69 O      0.061962    6.783280   21.063632    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825712    8.882163   19.982085    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131855    4.450901   19.920611    ( 0.0000,  0.0000,  0.0000)
  72 O      5.092130    6.478803   20.837647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:41  -4.78   +inf  -266.922252    2             
iter:   2  20:57:43  -5.85  -3.78  -266.921718    2             
iter:   3  20:58:46  -6.38  -3.89  -266.921580    2             
iter:   4  20:59:49  -5.25  -4.02  -266.921406    2             
iter:   5  21:00:52  -6.43  -4.20  -266.921216    3             
iter:   6  21:01:55  -6.13  -4.34  -266.921158    2             
iter:   7  21:02:58  -6.26  -4.56  -266.921221    2             
iter:   8  21:04:01  -7.58  -4.66  -266.921231    2             

Converged after 8 iterations.

Dipole moment: (24.929252, 11.282556, 0.103016) |e|*Ang

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

Kinetic:       -620.373653
Potential:     +464.967022
External:        +0.000000
XC:            -122.182701
Entropy (-ST):   -0.553482
Local:          +10.944841
--------------------------
Free energy:   -267.197972
Extrapolated:  -266.921231

Fermi level: -2.23653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47957    0.22978
  0   295     -2.44821    0.22313
  0   296     -2.42408    0.21677
  0   297     -2.27450    0.14845

  1   294     -2.53547    0.23802
  1   295     -2.51916    0.23602
  1   296     -2.47419    0.22876
  1   297     -2.37310    0.19917


No gap

Forces in eV/Ang:
  0 Cu    0.00101   -0.00188    0.04062
  1 Cu    0.00366    0.00127    0.04106
  2 Cu   -0.00012   -0.00161    0.04116
  3 Cu    0.00061    0.00262    0.04360
  4 Cu    0.00878   -0.00013   -0.01512
  5 Cu    0.00798    0.00575   -0.00639
  6 Cu    0.00474   -0.00210   -0.01425
  7 Cu    0.00237    0.00044    0.00380
  8 Cu   -0.00150   -0.00160    0.00064
  9 Cu   -0.00038   -0.00020    0.00140
 10 Cu   -0.00138   -0.00095    0.00005
 11 Cu   -0.00125    0.00025    0.00146
 12 Cu   -0.00258   -0.00263    0.00419
 13 Cu   -0.00173   -0.00455   -0.00321
 14 Cu   -0.00071   -0.00200    0.00034
 15 Cu   -0.00214   -0.00548   -0.00337
 16 Cu    0.00050   -0.00053    0.04368
 17 Cu    0.00193    0.00189    0.03677
 18 Cu    0.00033    0.00310    0.03962
 19 Cu   -0.00185    0.00266    0.04254
 20 Cu    0.00207   -0.00650    0.00249
 21 Cu    0.00902    0.00605    0.00175
 22 Cu   -0.00267    0.00793    0.00002
 23 Cu   -0.00099    0.00089   -0.00032
 24 Cu   -0.00160   -0.00183    0.00200
 25 Cu   -0.00067   -0.00031    0.00185
 26 Cu   -0.00039   -0.00239    0.00338
 27 Cu   -0.00176   -0.00120    0.00352
 28 Cu   -0.00079   -0.00132    0.00561
 29 Cu   -0.00009   -0.00109    0.00378
 30 Cu    0.00015    0.00127    0.04349
 31 Cu   -0.00305    0.00112    0.04056
 32 Cu    0.00317    0.00154    0.00432
 33 Cu   -0.00085    0.00031   -0.02738
 34 Cu   -0.00009   -0.00094   -0.00006
 35 Cu   -0.00142    0.00031    0.00150
 36 Cu   -0.00206   -0.00263    0.00234
 37 Cu   -0.00126   -0.00204    0.00527
 38 Cu    0.00020    0.00311    0.04161
 39 Cu    0.00080    0.00190    0.04477
 40 Cu   -0.00082    0.00365   -0.00642
 41 Cu    0.01147    0.00506   -0.00913
 42 Cu    0.00566    0.00498   -0.01305
 43 Cu   -0.00124    0.00050    0.00186
 44 Cu   -0.00107   -0.00132    0.00276
 45 Cu   -0.00264    0.00127    0.00587
 46 Cu   -0.00314   -0.00000    0.00352
 47 Cu   -0.00162   -0.00116    0.00596
 48 H    -0.01869    0.00806   -0.00236
 49 H    -0.01095    0.00840   -0.01028
 50 H     0.01374   -0.01985   -0.00268
 51 H    -0.01415   -0.03916    0.01646
 52 H     0.02719   -0.01983    0.05401
 53 H    -0.01345    0.00712   -0.00534
 54 H     0.00717   -0.00245   -0.01265
 55 H     0.00461   -0.03523    0.00760
 56 H     0.02165   -0.06331    0.07420
 57 H    -0.00617    0.01669   -0.00840
 58 H    -0.00571    0.00406   -0.00393
 59 H     0.00774    0.03017   -0.00258
 60 H    -0.00580    0.02837   -0.00075
 61 H     0.00355    0.01996   -0.00275
 62 H     0.00442    0.02767    0.00348
 63 H     0.00467    0.03444    0.02144
 64 H    -0.01997    0.01413   -0.01680
 65 O    -0.02665    0.00636   -0.00794
 66 O     0.00950   -0.01007    0.05553
 67 O     0.00366    0.02626   -0.00155
 68 O     0.01827   -0.02707    0.03453
 69 O     0.00561   -0.00615   -0.00798
 70 O    -0.01195    0.02781   -0.01743
 71 O    -0.00444    0.00119   -0.00638
 72 O    -0.03156   -0.03104   -0.02005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170302    1.485370   14.200109    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452435    3.706469   14.193643    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740469    1.485773   14.203335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027396    3.706307   14.199017    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313600    4.446719   16.313905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027991    2.229053   16.325683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741856    4.450376   16.285551    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459162    2.228768   16.312309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738335    5.936762   14.197709    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026595    8.161687   14.202130    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309427    5.932814   14.206874    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592314    8.161040   14.201665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601199    6.677830   16.307007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312544    8.909082   16.314547    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025562    6.679734   16.302853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307672    1.483239   14.203166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593142    3.707678   14.197866    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171163    4.450793   16.294752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597764    2.226032   16.307643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169484    5.935716   14.198581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454187    8.161475   14.196683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741801    8.905386   16.299183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455066    6.679493   16.305941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172323    8.906353   16.296111    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165776    1.272967   20.068530    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122600    2.145372   18.984039    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854858    2.124198   20.667942    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828027    4.197569   19.822823    ( 0.0000,  0.0000,  0.0000)
  52 H      3.943718    3.974306   18.700552    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617644    3.591677   20.055676    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940713    4.667508   18.963960    ( 0.0000,  0.0000,  0.0000)
  55 H      4.422696    1.282808   20.615488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408780    2.968645   20.444028    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453841    5.922519   20.743064    ( 0.0000,  0.0000,  0.0000)
  58 H      6.768940    6.668590   20.946713    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801619    8.844700   20.043258    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997355    8.879785   18.997762    ( 0.0000,  0.0000,  0.0000)
  61 H      0.661396    7.972707   20.412366    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004975    8.638981   18.978104    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688638    5.715151   20.338884    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591507    7.281250   20.531519    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304999    2.130096   19.968414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835785    4.082211   19.695351    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104961    8.831147   19.952207    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865412    2.158611   20.996152    ( 0.0000,  0.0000,  0.0000)
  69 O      0.060498    6.782968   21.063364    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825805    8.882154   19.981739    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132595    4.450955   19.920253    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089217    6.478336   20.837736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:09:58  -4.54   +inf  -266.924275    3             
iter:   2  21:11:00  -5.08  -3.49  -266.923626    2             
iter:   3  21:12:03  -5.90  -3.58  -266.921846    2             
iter:   4  21:13:06  -4.89  -4.04  -266.922278    2             
iter:   5  21:14:09  -6.27  -4.09  -266.921749    2             
iter:   6  21:15:12  -5.87  -4.28  -266.921492    2             
iter:   7  21:16:15  -6.38  -4.47  -266.921490    2             
iter:   8  21:17:18  -7.56  -4.67  -266.921477    2             

Converged after 8 iterations.

Dipole moment: (25.033666, 11.201658, 0.103277) |e|*Ang

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

Kinetic:       -620.001335
Potential:     +464.634406
External:        +0.000000
XC:            -122.223825
Entropy (-ST):   -0.553545
Local:          +10.946050
--------------------------
Free energy:   -267.198249
Extrapolated:  -266.921477

Fermi level: -2.23587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47900    0.22980
  0   295     -2.44764    0.22315
  0   296     -2.42351    0.21680
  0   297     -2.27390    0.14849

  1   294     -2.53485    0.23803
  1   295     -2.51832    0.23600
  1   296     -2.47355    0.22876
  1   297     -2.37254    0.19921


No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00141    0.04349
  1 Cu    0.00232    0.00130    0.04316
  2 Cu    0.00036   -0.00207    0.04492
  3 Cu    0.00154    0.00241    0.04587
  4 Cu    0.00827   -0.00109   -0.01800
  5 Cu    0.00740    0.00621   -0.00857
  6 Cu    0.00470   -0.00269   -0.01585
  7 Cu    0.00259    0.00073    0.00226
  8 Cu   -0.00315   -0.00189   -0.00249
  9 Cu   -0.00115    0.00046    0.00051
 10 Cu   -0.00050   -0.00213   -0.00316
 11 Cu   -0.00115    0.00007    0.00016
 12 Cu   -0.00303   -0.00231    0.00233
 13 Cu    0.00109   -0.00430   -0.00745
 14 Cu   -0.00164    0.00238   -0.00092
 15 Cu   -0.00335   -0.00353   -0.00824
 16 Cu    0.00023    0.00120    0.04621
 17 Cu    0.00230    0.00106    0.03979
 18 Cu    0.00014    0.00338    0.04156
 19 Cu   -0.00148    0.00147    0.04466
 20 Cu    0.00383   -0.00619    0.00076
 21 Cu    0.00995    0.00655   -0.00180
 22 Cu   -0.00248    0.00953   -0.00284
 23 Cu   -0.00121    0.00012    0.00071
 24 Cu   -0.00018   -0.00037    0.00080
 25 Cu   -0.00054   -0.00007   -0.00018
 26 Cu   -0.00148   -0.00004   -0.00012
 27 Cu   -0.00169   -0.00257    0.00068
 28 Cu   -0.00211   -0.00195    0.00090
 29 Cu   -0.00361   -0.00191    0.00341
 30 Cu    0.00023    0.00073    0.04767
 31 Cu   -0.00262    0.00108    0.04339
 32 Cu    0.00326    0.00051    0.00393
 33 Cu   -0.00051   -0.00018   -0.02899
 34 Cu    0.00091   -0.00257   -0.00247
 35 Cu   -0.00064   -0.00056   -0.00043
 36 Cu   -0.00054   -0.00187    0.00037
 37 Cu   -0.00231   -0.00152    0.00099
 38 Cu    0.00068    0.00471    0.04438
 39 Cu    0.00006    0.00084    0.04691
 40 Cu   -0.00272    0.00401   -0.00882
 41 Cu    0.01131    0.00599   -0.01210
 42 Cu    0.00428    0.00517   -0.01668
 43 Cu   -0.00103   -0.00065   -0.00031
 44 Cu   -0.00111   -0.00071    0.00046
 45 Cu   -0.00054   -0.00235    0.00067
 46 Cu    0.00047   -0.00238    0.00338
 47 Cu   -0.00203   -0.00246    0.00080
 48 H    -0.01751    0.00762   -0.00268
 49 H    -0.01094    0.00883   -0.00930
 50 H     0.01299   -0.01922   -0.00223
 51 H    -0.01263   -0.04001    0.01273
 52 H     0.02481   -0.02374    0.05280
 53 H    -0.01579    0.00431   -0.00612
 54 H     0.00879   -0.00285   -0.01122
 55 H     0.00515   -0.03707    0.00765
 56 H     0.02455   -0.06566    0.07494
 57 H    -0.00372    0.01260   -0.00987
 58 H    -0.00508    0.00701   -0.00344
 59 H     0.00799    0.02971   -0.00291
 60 H    -0.00512    0.02900   -0.00131
 61 H     0.00353    0.02095   -0.00371
 62 H     0.00408    0.02699    0.00151
 63 H     0.04216    0.10895    0.06913
 64 H    -0.07245    0.09614   -0.04993
 65 O    -0.02698    0.00699   -0.00737
 66 O     0.00645    0.00619    0.05159
 67 O     0.00038    0.02399    0.00121
 68 O     0.01837   -0.02690    0.03139
 69 O    -0.00340   -0.00352   -0.00744
 70 O    -0.01262    0.03015   -0.01594
 71 O    -0.00140    0.00373   -0.00879
 72 O    -0.01750   -0.20306   -0.04006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170122    1.485543   14.200002    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452332    3.706751   14.193513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740323    1.485995   14.203167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027246    3.706588   14.198894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313324    4.447066   16.313767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027729    2.229476   16.325410    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741671    4.450754   16.285566    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458911    2.229142   16.311958    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738196    5.937015   14.197625    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026440    8.161929   14.202055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309311    5.933053   14.206791    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592154    8.161209   14.201630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600972    6.678215   16.307024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312234    8.909516   16.314595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025286    6.680120   16.302733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307544    1.483415   14.203079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592998    3.707859   14.197757    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170972    4.451152   16.294496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597508    2.226405   16.307616    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169336    5.935979   14.198471    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454015    8.161728   14.196611    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741557    8.905859   16.299115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454922    6.679886   16.305813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172101    8.906770   16.296132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165812    1.273243   20.068290    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121720    2.145341   18.984229    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855589    2.122619   20.670294    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828132    4.191019   19.820162    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944832    3.964480   18.698129    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617926    3.592091   20.055341    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940752    4.668205   18.963810    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424153    1.280294   20.618188    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408881    2.964984   20.444748    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452825    5.922683   20.743197    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767230    6.667425   20.946245    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802102    8.845242   20.043074    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997251    8.880978   18.997524    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660828    7.973244   20.412108    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005026    8.639185   18.978149    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688314    5.714618   20.338543    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588125    7.280235   20.529511    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305029    2.130409   19.968369    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836156    4.074628   19.693074    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104968    8.831238   19.952190    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866440    2.156696   20.998747    ( 0.0000,  0.0000,  0.0000)
  69 O      0.058702    6.782391   21.062966    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825627    8.882228   19.981088    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133565    4.451076   19.919777    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085730    6.472074   20.836817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:11  -4.46   +inf  -266.924884    3             
iter:   2  21:23:14  -5.28  -3.55  -266.923747    3             
iter:   3  21:24:17  -5.99  -3.63  -266.923071    2             
iter:   4  21:25:20  -5.33  -3.95  -266.922778    3             
iter:   5  21:26:23  -6.02  -3.98  -266.922489    2             
iter:   6  21:27:26  -6.22  -4.19  -266.922405    2             
iter:   7  21:28:29  -5.83  -4.40  -266.922563    2             
iter:   8  21:29:32  -7.22  -4.51  -266.922539    2             
iter:   9  21:30:35  -6.26  -4.50  -266.922424    2             
iter:  10  21:31:38  -7.85  -4.74  -266.922442    2             

Converged after 10 iterations.

Dipole moment: (25.162712, 11.102933, 0.102558) |e|*Ang

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

Kinetic:       -619.979708
Potential:     +464.626301
External:        +0.000000
XC:            -122.239075
Entropy (-ST):   -0.553505
Local:          +10.946792
--------------------------
Free energy:   -267.199194
Extrapolated:  -266.922442

Fermi level: -2.23649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47932    0.22974
  0   295     -2.44828    0.22316
  0   296     -2.42409    0.21679
  0   297     -2.27452    0.14849

  1   294     -2.53550    0.23803
  1   295     -2.51900    0.23601
  1   296     -2.47421    0.22877
  1   297     -2.37304    0.19916


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00137    0.04265
  1 Cu    0.00257    0.00128    0.04243
  2 Cu    0.00025   -0.00192    0.04392
  3 Cu    0.00133    0.00244    0.04514
  4 Cu    0.00820   -0.00087   -0.01764
  5 Cu    0.00720    0.00641   -0.00822
  6 Cu    0.00469   -0.00267   -0.01534
  7 Cu    0.00261    0.00096    0.00255
  8 Cu   -0.00281   -0.00160   -0.00126
  9 Cu   -0.00110    0.00002    0.00170
 10 Cu   -0.00060   -0.00188   -0.00187
 11 Cu   -0.00109   -0.00019    0.00164
 12 Cu   -0.00276   -0.00241    0.00520
 13 Cu   -0.00112   -0.00358    0.00025
 14 Cu   -0.00162   -0.00067    0.00357
 15 Cu   -0.00156   -0.00318    0.00018
 16 Cu    0.00042    0.00080    0.04535
 17 Cu    0.00231    0.00127    0.03873
 18 Cu    0.00010    0.00312    0.04070
 19 Cu   -0.00148    0.00178    0.04378
 20 Cu    0.00346   -0.00575    0.00114
 21 Cu    0.00965    0.00663   -0.00107
 22 Cu   -0.00256    0.00927   -0.00215
 23 Cu   -0.00108    0.00025    0.00191
 24 Cu   -0.00043   -0.00058    0.00193
 25 Cu   -0.00070   -0.00008    0.00153
 26 Cu   -0.00133   -0.00013    0.00151
 27 Cu   -0.00176   -0.00241    0.00341
 28 Cu   -0.00200   -0.00219    0.00498
 29 Cu   -0.00216   -0.00090    0.00476
 30 Cu    0.00031    0.00092    0.04658
 31 Cu   -0.00264    0.00103    0.04282
 32 Cu    0.00311    0.00088    0.00414
 33 Cu   -0.00074   -0.00011   -0.02864
 34 Cu    0.00062   -0.00203   -0.00135
 35 Cu   -0.00087   -0.00045    0.00077
 36 Cu   -0.00096   -0.00209    0.00470
 37 Cu   -0.00194   -0.00127    0.00512
 38 Cu    0.00055    0.00433    0.04341
 39 Cu    0.00005    0.00112    0.04599
 40 Cu   -0.00253    0.00443   -0.00842
 41 Cu    0.01113    0.00621   -0.01127
 42 Cu    0.00438    0.00532   -0.01604
 43 Cu   -0.00112   -0.00039    0.00135
 44 Cu   -0.00103   -0.00075    0.00185
 45 Cu   -0.00109   -0.00119    0.00552
 46 Cu   -0.00110   -0.00125    0.00552
 47 Cu   -0.00157   -0.00239    0.00515
 48 H    -0.01783    0.01039   -0.00316
 49 H    -0.01066    0.00948   -0.01137
 50 H     0.01567   -0.01614   -0.00595
 51 H     0.00159   -0.03579    0.00954
 52 H     0.01867   -0.01707    0.07334
 53 H    -0.01391    0.00852   -0.00761
 54 H     0.01066   -0.00400   -0.01081
 55 H     0.00926   -0.02561    0.00993
 56 H     0.02167   -0.05367    0.06847
 57 H     0.00327   -0.00451   -0.01587
 58 H    -0.00024    0.00410   -0.00290
 59 H    -0.01186    0.02713   -0.00206
 60 H    -0.00214    0.02841   -0.01787
 61 H     0.00502    0.02276   -0.00471
 62 H     0.00358    0.02614   -0.00229
 63 H    -0.05448   -0.07429   -0.05368
 64 H     0.01882   -0.05316    0.00671
 65 O    -0.02356    0.00188   -0.00354
 66 O    -0.00978    0.01107    0.02268
 67 O    -0.00124    0.02350    0.00719
 68 O     0.00965   -0.04451    0.02602
 69 O    -0.02259    0.02212    0.00121
 70 O     0.01390    0.01904    0.00908
 71 O    -0.00510   -0.00573   -0.00800
 72 O    -0.00421    0.15879    0.03711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169897    1.485752   14.199878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452219    3.707096   14.193451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740162    1.486240   14.202961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027046    3.706926   14.198836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312989    4.447472   16.313707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027396    2.229964   16.325308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741439    4.451140   16.285912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458638    2.229572   16.311750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738030    5.937264   14.197653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026269    8.162209   14.201998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309175    5.933344   14.206718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591955    8.161446   14.201607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600697    6.678663   16.307086    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311849    8.910018   16.314734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024950    6.680586   16.302674    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307394    1.483616   14.202985    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592829    3.708075   14.197642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170745    4.451574   16.294314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597197    2.226852   16.307681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169159    5.936282   14.198367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453820    8.162014   14.196555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741286    8.906406   16.299135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454754    6.680340   16.305760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171850    8.907241   16.296241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165863    1.273647   20.067990    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120723    2.145365   18.984404    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856537    2.120879   20.672957    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828461    4.183124   19.816788    ( 0.0000,  0.0000,  0.0000)
  52 H      3.945945    3.952768   18.695732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618174    3.592618   20.054854    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940950    4.669008   18.963659    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426010    1.277394   20.621451    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408996    2.960864   20.445379    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451807    5.922496   20.743221    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765252    6.666020   20.945741    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802306    8.845810   20.042855    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997190    8.882414   18.996894    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660200    7.973941   20.411755    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005075    8.639417   18.978091    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686449    5.711330   20.336230    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585199    7.277016   20.527792    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305103    2.130703   19.968386    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836263    4.066923   19.689600    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104942    8.831332   19.952315    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867444    2.154084   21.001541    ( 0.0000,  0.0000,  0.0000)
  69 O      0.055938    6.782279   21.062676    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825937    8.882066   19.980830    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134701    4.450980   19.919187    ( 0.0000,  0.0000,  0.0000)
  72 O      5.081974    6.469962   20.837050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:27  -4.47   +inf  -266.924332    3             
iter:   2  21:36:30  -5.41  -3.64  -266.924309    2             
iter:   3  21:37:33  -6.21  -3.72  -266.923624    2             
iter:   4  21:38:36  -5.38  -4.01  -266.923585    3             
iter:   5  21:39:39  -6.48  -4.15  -266.923364    2             
iter:   6  21:40:42  -6.07  -4.33  -266.923325    2             
iter:   7  21:41:45  -6.95  -4.51  -266.923331    2             
iter:   8  21:42:48  -7.48  -4.71  -266.923330    2             

Converged after 8 iterations.

Dipole moment: (25.357684, 11.006132, 0.102312) |e|*Ang

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

Kinetic:       -620.032135
Potential:     +464.668643
External:        +0.000000
XC:            -122.223248
Entropy (-ST):   -0.553488
Local:          +10.940154
--------------------------
Free energy:   -267.200074
Extrapolated:  -266.923330

Fermi level: -2.23695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47965    0.22972
  0   295     -2.44887    0.22319
  0   296     -2.42462    0.21681
  0   297     -2.27500    0.14850

  1   294     -2.53599    0.23803
  1   295     -2.51931    0.23598
  1   296     -2.47475    0.22878
  1   297     -2.37341    0.19913


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00235    0.04163
  1 Cu    0.00361    0.00086    0.04144
  2 Cu   -0.00025   -0.00238    0.04233
  3 Cu    0.00049    0.00214    0.04414
  4 Cu    0.00828    0.00027   -0.01797
  5 Cu    0.00703    0.00519   -0.00917
  6 Cu    0.00480   -0.00182   -0.01651
  7 Cu    0.00259   -0.00021    0.00123
  8 Cu   -0.00153   -0.00190   -0.00020
  9 Cu   -0.00066   -0.00002    0.00197
 10 Cu   -0.00098   -0.00204   -0.00067
 11 Cu   -0.00103    0.00029    0.00190
 12 Cu   -0.00219   -0.00256    0.00351
 13 Cu   -0.00222   -0.00400   -0.00172
 14 Cu   -0.00149   -0.00185   -0.00280
 15 Cu   -0.00072   -0.00394   -0.00167
 16 Cu    0.00093    0.00068    0.04438
 17 Cu    0.00219    0.00185    0.03778
 18 Cu    0.00017    0.00377    0.04014
 19 Cu   -0.00144    0.00267    0.04322
 20 Cu    0.00257   -0.00598    0.00071
 21 Cu    0.00925    0.00795   -0.00076
 22 Cu   -0.00281    0.00975   -0.00242
 23 Cu   -0.00083    0.00094    0.00041
 24 Cu   -0.00100   -0.00207    0.00148
 25 Cu   -0.00081    0.00005    0.00158
 26 Cu   -0.00063   -0.00186    0.00208
 27 Cu   -0.00139   -0.00241    0.00088
 28 Cu   -0.00054   -0.00219    0.00345
 29 Cu    0.00003   -0.00127    0.00210
 30 Cu    0.00058    0.00053    0.04483
 31 Cu   -0.00284    0.00072    0.04140
 32 Cu    0.00295    0.00044    0.00219
 33 Cu   -0.00128    0.00072   -0.02985
 34 Cu   -0.00008   -0.00169   -0.00093
 35 Cu   -0.00120    0.00089    0.00106
 36 Cu   -0.00146   -0.00241    0.00239
 37 Cu   -0.00116   -0.00160    0.00444
 38 Cu   -0.00001    0.00430    0.04227
 39 Cu    0.00014    0.00192    0.04546
 40 Cu   -0.00191    0.00428   -0.00861
 41 Cu    0.01101    0.00568   -0.01111
 42 Cu    0.00471    0.00675   -0.01587
 43 Cu   -0.00113    0.00044    0.00155
 44 Cu   -0.00078   -0.00182    0.00177
 45 Cu   -0.00202    0.00020    0.00434
 46 Cu   -0.00343   -0.00102    0.00252
 47 Cu   -0.00163   -0.00215    0.00371
 48 H    -0.01645    0.00961   -0.00276
 49 H    -0.01069    0.00989   -0.00938
 50 H     0.01423   -0.01543   -0.00681
 51 H    -0.00411   -0.02718    0.00648
 52 H     0.01779   -0.01733    0.05284
 53 H    -0.01669    0.00786   -0.00789
 54 H     0.01109   -0.00310   -0.01233
 55 H     0.00683   -0.03028    0.00626
 56 H     0.02647   -0.05444    0.07154
 57 H    -0.00902    0.01745   -0.00706
 58 H    -0.01765    0.00208   -0.00529
 59 H    -0.00672    0.02550   -0.00175
 60 H    -0.00326    0.02854   -0.00578
 61 H     0.00322    0.02217   -0.00361
 62 H     0.00459    0.02669    0.00273
 63 H    -0.02994   -0.02827   -0.02317
 64 H     0.00447   -0.03057   -0.00202
 65 O    -0.02529    0.00285   -0.00475
 66 O     0.00594    0.04480    0.04070
 67 O     0.00051    0.02390   -0.00026
 68 O     0.01282   -0.02801    0.01747
 69 O     0.00391   -0.00238   -0.00754
 70 O     0.00536    0.01823   -0.00665
 71 O    -0.00696   -0.00340   -0.00377
 72 O    -0.01695    0.06401    0.00386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169666    1.485995   14.199770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452113    3.707516   14.193496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739970    1.486506   14.202755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026784    3.707347   14.198884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312602    4.447939   16.313685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026941    2.230501   16.325347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741154    4.451481   16.286475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458359    2.230026   16.311642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737841    5.937518   14.197778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026057    8.162476   14.201948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309009    5.933699   14.206658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591735    8.161705   14.201620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600376    6.679182   16.307109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311428    8.910592   16.314928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024620    6.681125   16.302597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307192    1.483860   14.202903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592620    3.708378   14.197531    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170456    4.452053   16.294144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596846    2.227373   16.307827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168949    5.936662   14.198276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453607    8.162296   14.196517    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740948    8.907085   16.299214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454475    6.680865   16.305697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171557    8.907776   16.296403    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165950    1.274177   20.067640    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119613    2.145475   18.984600    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857685    2.118980   20.675909    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828833    4.173989   19.812482    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947085    3.938993   18.692677    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618270    3.593254   20.054185    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941359    4.669956   18.963453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.428234    1.273886   20.625219    ( 0.0000,  0.0000,  0.0000)
  56 H      4.409302    2.956180   20.446031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450365    5.922672   20.743421    ( 0.0000,  0.0000,  0.0000)
  58 H      6.762370    6.664278   20.945114    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802365    8.846379   20.042605    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997131    8.884131   18.996220    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659450    7.974816   20.411331    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005162    8.639727   18.978093    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683667    5.706497   20.332711    ( 0.0000,  0.0000,  0.0000)
  64 H      4.582303    7.272066   20.526102    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305139    2.131015   19.968414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836613    4.060292   19.685410    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104940    8.831466   19.952349    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868533    2.151237   21.004281    ( 0.0000,  0.0000,  0.0000)
  69 O      0.053001    6.781850   21.062198    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826509    8.881624   19.980467    ( 0.0000,  0.0000,  0.0000)
  71 O      1.135963    4.450709   19.918613    ( 0.0000,  0.0000,  0.0000)
  72 O      5.077474    6.469344   20.837442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:40  -4.35   +inf  -266.924688    3             
iter:   2  21:48:43  -5.68  -3.78  -266.924225    3             
iter:   3  21:49:46  -5.86  -3.85  -266.924248    3             
iter:   4  21:50:49  -5.26  -3.81  -266.924172    3             
iter:   5  21:51:52  -5.87  -3.91  -266.923615    3             
iter:   6  21:52:55  -6.16  -4.25  -266.923558    2             
iter:   7  21:53:58  -6.09  -4.41  -266.923625    2             
iter:   8  21:55:01  -7.22  -4.50  -266.923619    2             
iter:   9  21:56:04  -6.37  -4.54  -266.923554    2             
iter:  10  21:57:07  -8.02  -4.79  -266.923561    2             

Converged after 10 iterations.

Dipole moment: (25.566956, 10.911141, 0.101245) |e|*Ang

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

Kinetic:       -619.991887
Potential:     +464.617634
External:        +0.000000
XC:            -122.211797
Entropy (-ST):   -0.553467
Local:          +10.939224
--------------------------
Free energy:   -267.200294
Extrapolated:  -266.923561

Fermi level: -2.23761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48008    0.22967
  0   295     -2.44966    0.22322
  0   296     -2.42537    0.21684
  0   297     -2.27572    0.14854

  1   294     -2.53673    0.23804
  1   295     -2.51981    0.23596
  1   296     -2.47549    0.22880
  1   297     -2.37412    0.19915


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00168    0.04187
  1 Cu    0.00331    0.00085    0.04153
  2 Cu   -0.00009   -0.00185    0.04259
  3 Cu    0.00082    0.00206    0.04429
  4 Cu    0.00814    0.00029   -0.01778
  5 Cu    0.00689    0.00590   -0.00910
  6 Cu    0.00433   -0.00172   -0.01588
  7 Cu    0.00244    0.00049    0.00135
  8 Cu   -0.00173   -0.00155    0.00056
  9 Cu   -0.00138   -0.00058    0.00171
 10 Cu   -0.00080   -0.00220   -0.00047
 11 Cu   -0.00038   -0.00046    0.00168
 12 Cu   -0.00139   -0.00243    0.00206
 13 Cu   -0.00230   -0.00412    0.00124
 14 Cu   -0.00244   -0.00264   -0.00375
 15 Cu   -0.00054   -0.00318    0.00237
 16 Cu    0.00080    0.00050    0.04475
 17 Cu    0.00218    0.00160    0.03802
 18 Cu    0.00026    0.00323    0.04044
 19 Cu   -0.00137    0.00238    0.04336
 20 Cu    0.00269   -0.00565    0.00131
 21 Cu    0.00920    0.00776   -0.00035
 22 Cu   -0.00301    0.00988   -0.00194
 23 Cu   -0.00082    0.00087    0.00120
 24 Cu   -0.00074   -0.00130    0.00258
 25 Cu   -0.00060   -0.00028    0.00219
 26 Cu   -0.00074   -0.00108    0.00294
 27 Cu   -0.00119   -0.00155   -0.00007
 28 Cu    0.00006   -0.00286    0.00237
 29 Cu    0.00019    0.00024    0.00033
 30 Cu    0.00047    0.00102    0.04513
 31 Cu   -0.00284    0.00071    0.04165
 32 Cu    0.00280    0.00083    0.00285
 33 Cu   -0.00109    0.00078   -0.02926
 34 Cu    0.00005   -0.00152   -0.00010
 35 Cu   -0.00113    0.00049    0.00144
 36 Cu   -0.00125   -0.00238    0.00248
 37 Cu   -0.00099   -0.00261    0.00302
 38 Cu    0.00006    0.00412    0.04261
 39 Cu    0.00010    0.00169    0.04566
 40 Cu   -0.00236    0.00472   -0.00810
 41 Cu    0.01086    0.00598   -0.01048
 42 Cu    0.00455    0.00655   -0.01546
 43 Cu   -0.00136   -0.00006    0.00224
 44 Cu   -0.00084   -0.00122    0.00265
 45 Cu   -0.00171   -0.00085    0.00418
 46 Cu   -0.00378   -0.00021    0.00142
 47 Cu   -0.00235   -0.00266    0.00317
 48 H    -0.01410    0.00726   -0.00202
 49 H    -0.01006    0.00994   -0.00735
 50 H     0.01333   -0.01411   -0.01094
 51 H    -0.01394   -0.01199    0.00500
 52 H     0.01391   -0.00889    0.04181
 53 H    -0.02001    0.00344   -0.00791
 54 H     0.01328   -0.00523   -0.00856
 55 H    -0.00014   -0.03629   -0.00332
 56 H     0.02970   -0.05252    0.07323
 57 H    -0.00844    0.01393   -0.00737
 58 H    -0.01191    0.00688   -0.00443
 59 H     0.01238    0.02484   -0.00128
 60 H    -0.00272    0.02845    0.00332
 61 H     0.00196    0.02154   -0.00258
 62 H     0.00473    0.02621    0.00195
 63 H     0.04482    0.11693    0.07422
 64 H    -0.06572    0.09360   -0.04605
 65 O    -0.02713    0.00289   -0.00433
 66 O     0.01495    0.03585    0.03531
 67 O     0.00079    0.02589    0.00111
 68 O     0.01475   -0.01617    0.01673
 69 O    -0.01403    0.00060   -0.00595
 70 O    -0.02117    0.02465   -0.01286
 71 O    -0.00493   -0.00282   -0.00724
 72 O    -0.02223   -0.21887   -0.04962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169414    1.486286   14.199708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451987    3.707992   14.193668    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739748    1.486787   14.202561    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026476    3.707829   14.199061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312181    4.448472   16.313663    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026347    2.231070   16.325665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740770    4.451737   16.287272    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458066    2.230511   16.311794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737624    5.937767   14.198055    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025806    8.162751   14.201952    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308818    5.934112   14.206639    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591484    8.162018   14.201709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600008    6.679804   16.307056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310988    8.911211   16.315144    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024302    6.681792   16.302446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306933    1.484157   14.202866    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592364    3.708765   14.197439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170101    4.452590   16.293999    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596452    2.227929   16.308012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168690    5.937106   14.198229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453373    8.162587   14.196537    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740546    8.907853   16.299356    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454055    6.681488   16.305595    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171185    8.908347   16.296604    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166111    1.274775   20.067268    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118420    2.145705   18.984844    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859025    2.116941   20.678970    ( 0.0000,  0.0000,  0.0000)
  51 H      2.828851    4.164073   19.807114    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948202    3.923438   18.688592    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618036    3.593848   20.053310    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942107    4.670966   18.963317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430585    1.269456   20.629163    ( 0.0000,  0.0000,  0.0000)
  56 H      4.409984    2.950875   20.446883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448486    5.923124   20.743780    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758736    6.662375   20.944380    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802996    8.846987   20.042339    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997079    8.886180   18.995830    ( 0.0000,  0.0000,  0.0000)
  61 H      0.658540    7.975906   20.410862    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005310    8.640171   18.978140    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682739    5.705582   20.331616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576751    7.270022   20.522746    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304993    2.131359   19.968443    ( 0.0000,  0.0000,  0.0000)
  66 O      3.837577    4.054552   19.680336    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104973    8.831783   19.952347    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869805    2.148547   21.006974    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049209    6.781199   21.061566    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826348    8.881174   19.979730    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137432    4.450256   19.917916    ( 0.0000,  0.0000,  0.0000)
  72 O      5.071960    6.459546   20.835943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:54  -4.10   +inf  -266.926052    3             
iter:   2  22:00:57  -5.26  -3.53  -266.925057    3             
iter:   3  22:02:00  -5.83  -3.63  -266.924815    3             
iter:   4  22:03:03  -5.45  -3.73  -266.924131    3             
iter:   5  22:04:06  -5.64  -3.80  -266.923630    2             
iter:   6  22:05:09  -6.23  -3.99  -266.923591    2             
iter:   7  22:06:11  -6.01  -4.22  -266.923747    3             
iter:   8  22:07:14  -6.90  -4.29  -266.923751    2             
iter:   9  22:08:17  -6.30  -4.31  -266.923634    2             
iter:  10  22:09:20  -7.31  -4.59  -266.923657    2             
iter:  11  22:10:23  -7.26  -4.73  -266.923612    2             
iter:  12  22:11:26  -7.49  -4.84  -266.923627    2             

Converged after 12 iterations.

Dipole moment: (25.832067, 10.793616, 0.102388) |e|*Ang

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

Kinetic:       -619.923616
Potential:     +464.561693
External:        +0.000000
XC:            -122.225462
Entropy (-ST):   -0.553456
Local:          +10.940486
--------------------------
Free energy:   -267.200355
Extrapolated:  -266.923627

Fermi level: -2.23660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47889    0.22964
  0   295     -2.44881    0.22326
  0   296     -2.42448    0.21687
  0   297     -2.27479    0.14859

  1   294     -2.53580    0.23805
  1   295     -2.51855    0.23593
  1   296     -2.47458    0.22882
  1   297     -2.37319    0.19918


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00098    0.04323
  1 Cu    0.00243    0.00101    0.04295
  2 Cu    0.00047   -0.00153    0.04412
  3 Cu    0.00153    0.00220    0.04577
  4 Cu    0.00773   -0.00001   -0.01753
  5 Cu    0.00689    0.00726   -0.00957
  6 Cu    0.00349   -0.00230   -0.01539
  7 Cu    0.00206    0.00176    0.00105
  8 Cu   -0.00138    0.00017    0.00054
  9 Cu   -0.00170   -0.00288    0.00116
 10 Cu   -0.00075   -0.00095   -0.00070
 11 Cu   -0.00055   -0.00295    0.00150
 12 Cu   -0.00135   -0.00250    0.00279
 13 Cu   -0.00060   -0.00327    0.00017
 14 Cu   -0.00185   -0.00042   -0.00749
 15 Cu   -0.00119   -0.00243    0.00091
 16 Cu    0.00043    0.00037    0.04567
 17 Cu    0.00237    0.00131    0.03894
 18 Cu    0.00011    0.00257    0.04134
 19 Cu   -0.00161    0.00205    0.04399
 20 Cu    0.00259   -0.00450    0.00056
 21 Cu    0.00849    0.00695   -0.00070
 22 Cu   -0.00293    0.00936   -0.00280
 23 Cu   -0.00113   -0.00027    0.00158
 24 Cu   -0.00104    0.00118    0.00218
 25 Cu   -0.00123   -0.00172    0.00228
 26 Cu   -0.00096    0.00148    0.00165
 27 Cu   -0.00167   -0.00338    0.00128
 28 Cu   -0.00062   -0.00215    0.00044
 29 Cu   -0.00121   -0.00111    0.00184
 30 Cu    0.00011    0.00133    0.04676
 31 Cu   -0.00267    0.00089    0.04344
 32 Cu    0.00264    0.00182    0.00297
 33 Cu   -0.00038    0.00040   -0.02872
 34 Cu   -0.00035   -0.00020    0.00011
 35 Cu   -0.00062   -0.00196    0.00193
 36 Cu   -0.00189   -0.00237    0.00219
 37 Cu   -0.00175   -0.00169   -0.00037
 38 Cu    0.00061    0.00395    0.04362
 39 Cu    0.00016    0.00137    0.04635
 40 Cu   -0.00256    0.00582   -0.00901
 41 Cu    0.01061    0.00676   -0.01093
 42 Cu    0.00471    0.00560   -0.01572
 43 Cu   -0.00046   -0.00195    0.00208
 44 Cu   -0.00027    0.00084    0.00201
 45 Cu   -0.00125   -0.00254    0.00278
 46 Cu   -0.00196   -0.00106    0.00263
 47 Cu   -0.00201   -0.00212    0.00119
 48 H    -0.01426    0.00847   -0.00212
 49 H    -0.01023    0.01036   -0.00822
 50 H     0.01434   -0.00948   -0.01735
 51 H     0.00587    0.00449    0.00213
 52 H     0.00888    0.00677    0.05020
 53 H    -0.02013    0.00469   -0.00861
 54 H     0.01344   -0.00611   -0.01031
 55 H     0.00239   -0.01485   -0.00452
 56 H     0.02579   -0.03280    0.06361
 57 H    -0.00544   -0.00353   -0.01307
 58 H    -0.00460   -0.00131   -0.00580
 59 H    -0.01250    0.02125    0.00009
 60 H    -0.00011    0.02680   -0.01181
 61 H     0.00179    0.02243   -0.00293
 62 H     0.00409    0.02467   -0.00372
 63 H    -0.09943   -0.16423   -0.11659
 64 H     0.07409   -0.13292    0.04347
 65 O    -0.02604    0.00039    0.00021
 66 O    -0.00953    0.01388   -0.01742
 67 O    -0.00047    0.02224    0.00766
 68 O     0.01249   -0.03991    0.01866
 69 O    -0.02883    0.02202    0.00020
 70 O     0.00978    0.01508    0.01255
 71 O    -0.00861   -0.00572   -0.00285
 72 O    -0.01352    0.32980    0.06602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169145    1.486699   14.199694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451819    3.708419   14.193977    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739492    1.487126   14.202372    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026106    3.708258   14.199397    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311717    4.449060   16.313697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025669    2.231680   16.326253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740292    4.451995   16.288148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457715    2.231029   16.312165    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737359    5.937956   14.198529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025495    8.163132   14.202008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308567    5.934520   14.206677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591186    8.162506   14.201834    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599562    6.680444   16.306979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310494    8.911889   16.315307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023933    6.682531   16.302301    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306593    1.484566   14.202890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592075    3.709139   14.197398    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169635    4.453177   16.293890    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595967    2.228551   16.308097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168412    5.937533   14.198231    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453138    8.162970   14.196605    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740085    8.908625   16.299519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453544    6.682168   16.305528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170727    8.908959   16.296769    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166253    1.275542   20.066866    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117130    2.146136   18.985025    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860662    2.114903   20.681790    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829306    4.154017   19.800468    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949208    3.906764   18.683957    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617350    3.594469   20.052153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943286    4.671976   18.963145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433179    1.264856   20.633239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411024    2.945570   20.447806    ( 0.0000,  0.0000,  0.0000)
  57 H      0.446247    5.923146   20.744023    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754590    6.659969   20.943454    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803173    8.847601   20.042112    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997128    8.888612   18.995062    ( 0.0000,  0.0000,  0.0000)
  61 H      0.657471    7.977370   20.410321    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005519    8.640830   18.977996    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677503    5.696743   20.324846    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574365    7.261322   20.521438    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304559    2.131645   19.968636    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838159    4.048933   19.672121    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104991    8.832262   19.952613    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871227    2.144895   21.009773    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043805    6.781271   21.061017    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826703    8.880401   19.979669    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138949    4.449455   19.917256    ( 0.0000,  0.0000,  0.0000)
  72 O      5.065665    6.463665   20.837400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:10  -3.97   +inf  -266.925348    3             
iter:   2  22:14:13  -5.29  -3.57  -266.924676    3             
iter:   3  22:15:16  -5.32  -3.66  -266.925219    3             
iter:   4  22:16:19  -5.04  -3.50  -266.923300    3             
iter:   5  22:17:23  -5.69  -3.72  -266.922580    3             
iter:   6  22:18:26  -6.13  -4.07  -266.922604    2             
iter:   7  22:19:29  -5.91  -4.26  -266.922816    3             
iter:   8  22:20:32  -7.08  -4.26  -266.922745    2             
iter:   9  22:21:35  -6.20  -4.32  -266.922610    2             
iter:  10  22:22:38  -7.51  -4.65  -266.922598    2             

Converged after 10 iterations.

Dipole moment: (26.202715, 10.673053, 0.101755) |e|*Ang

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

Kinetic:       -619.889294
Potential:     +464.505969
External:        +0.000000
XC:            -122.196416
Entropy (-ST):   -0.553448
Local:          +10.933868
--------------------------
Free energy:   -267.199322
Extrapolated:  -266.922598

Fermi level: -2.23709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47917    0.22960
  0   295     -2.44951    0.22331
  0   296     -2.42513    0.21691
  0   297     -2.27534    0.14862

  1   294     -2.53637    0.23806
  1   295     -2.51874    0.23589
  1   296     -2.47516    0.22884
  1   297     -2.37372    0.19919


No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00110    0.04408
  1 Cu    0.00180    0.00086    0.04368
  2 Cu    0.00082   -0.00196    0.04497
  3 Cu    0.00204    0.00208    0.04651
  4 Cu    0.00743    0.00029   -0.01795
  5 Cu    0.00669    0.00738   -0.01074
  6 Cu    0.00270   -0.00227   -0.01557
  7 Cu    0.00184    0.00183   -0.00003
  8 Cu   -0.00109    0.00038   -0.00075
  9 Cu   -0.00179   -0.00347   -0.00046
 10 Cu   -0.00056   -0.00070   -0.00099
 11 Cu   -0.00015   -0.00357   -0.00002
 12 Cu   -0.00185   -0.00416   -0.00162
 13 Cu   -0.00067   -0.00291   -0.00238
 14 Cu   -0.00308   -0.00052   -0.01390
 15 Cu   -0.00039   -0.00022   -0.00029
 16 Cu    0.00021    0.00087    0.04617
 17 Cu    0.00256    0.00138    0.03940
 18 Cu   -0.00006    0.00263    0.04188
 19 Cu   -0.00174    0.00210    0.04442
 20 Cu    0.00236   -0.00382   -0.00028
 21 Cu    0.00774    0.00732   -0.00094
 22 Cu   -0.00298    0.00997   -0.00399
 23 Cu   -0.00102   -0.00003   -0.00035
 24 Cu   -0.00096    0.00113    0.00070
 25 Cu   -0.00162   -0.00226    0.00103
 26 Cu   -0.00093    0.00121   -0.00072
 27 Cu   -0.00104   -0.00378   -0.00227
 28 Cu   -0.00105   -0.00168   -0.00132
 29 Cu   -0.00243   -0.00168   -0.00134
 30 Cu   -0.00008    0.00094    0.04770
 31 Cu   -0.00252    0.00070    0.04451
 32 Cu    0.00247    0.00185    0.00231
 33 Cu    0.00013    0.00053   -0.02919
 34 Cu   -0.00038   -0.00003   -0.00117
 35 Cu   -0.00053   -0.00241    0.00079
 36 Cu    0.00035   -0.00375    0.00011
 37 Cu   -0.00139   -0.00169   -0.00231
 38 Cu    0.00102    0.00446    0.04401
 39 Cu    0.00011    0.00135    0.04682
 40 Cu   -0.00267    0.00651   -0.00999
 41 Cu    0.01036    0.00682   -0.01122
 42 Cu    0.00498    0.00589   -0.01622
 43 Cu    0.00016   -0.00254    0.00080
 44 Cu    0.00006    0.00062    0.00019
 45 Cu   -0.00037   -0.00266    0.00063
 46 Cu   -0.00085   -0.00310   -0.00023
 47 Cu   -0.00176   -0.00160   -0.00123
 48 H    -0.01302    0.00469   -0.00079
 49 H    -0.01028    0.00926   -0.00205
 50 H     0.01397   -0.01278   -0.02022
 51 H     0.00208    0.01986   -0.00693
 52 H     0.01163    0.00226   -0.03181
 53 H    -0.02191    0.00099   -0.00816
 54 H     0.01403   -0.00605   -0.01064
 55 H    -0.00817   -0.02725   -0.01734
 56 H     0.03703   -0.04834    0.07187
 57 H    -0.02592    0.03520    0.00259
 58 H    -0.03666    0.00733   -0.00921
 59 H     0.00112    0.02093    0.00086
 60 H    -0.00388    0.02649    0.01787
 61 H    -0.00329    0.02398   -0.00192
 62 H     0.00563    0.02674    0.00966
 63 H     0.11762    0.26879    0.17372
 64 H    -0.15469    0.24812   -0.10314
 65 O    -0.02665    0.00136   -0.00649
 66 O    -0.00458    0.02016    0.01995
 67 O    -0.00649    0.02021   -0.00559
 68 O     0.01379   -0.00761    0.00908
 69 O     0.01919   -0.02222   -0.01332
 70 O    -0.00367    0.03510   -0.01912
 71 O    -0.00620   -0.00079   -0.00269
 72 O    -0.02662   -0.54171   -0.09868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168857    1.487232   14.199661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451581    3.708735   14.194346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739205    1.487515   14.202167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025697    3.708568   14.199824    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311168    4.449580   16.313603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024897    2.232299   16.326963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739638    4.452262   16.288643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457332    2.231650   16.312675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737041    5.938102   14.199102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025118    8.163614   14.202063    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308226    5.934875   14.206732    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590832    8.163158   14.201883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599051    6.681036   16.306710    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309919    8.912614   16.315333    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023445    6.683288   16.302034    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306167    1.485084   14.202905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591749    3.709458   14.197370    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169155    4.453705   16.293741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595391    2.229207   16.307985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168144    5.937892   14.198239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452915    8.163426   14.196646    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739597    8.909349   16.299621    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452976    6.682779   16.305391    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170174    8.909601   16.296790    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166244    1.276378   20.066485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115665    2.146823   18.985332    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862712    2.112576   20.684039    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830012    4.144668   19.792181    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950437    3.888976   18.675193    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615921    3.594979   20.050670    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945050    4.672916   18.962809    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435475    1.259280   20.636754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413282    2.939056   20.449954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442572    5.924733   20.744814    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748287    6.657544   20.942109    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803497    8.848480   20.041961    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997060    8.891676   18.995335    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656028    7.979533   20.409732    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005916    8.642112   18.978336    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678424    5.701219   20.326582    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563878    7.264758   20.514912    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303499    2.131940   19.968609    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838548    4.043903   19.662821    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104679    8.833068   19.952540    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872997    2.141569   21.012396    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039093    6.779972   21.059846    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826942    8.880556   19.978721    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140545    4.448517   19.916598    ( 0.0000,  0.0000,  0.0000)
  72 O      5.057826    6.439183   20.833781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:47  -3.57   +inf  -266.933112    3             
iter:   2  22:27:50  -4.28  -3.03  -266.926087    3             
iter:   3  22:28:53  -5.00  -3.14  -266.918216    3             
iter:   4  22:29:56  -4.49  -3.42  -266.913707    3             
iter:   5  22:30:59  -5.00  -3.46  -266.911770    3             
iter:   6  22:32:02  -5.62  -3.68  -266.911465    2             
iter:   7  22:33:05  -5.27  -3.95  -266.911960    3             
iter:   8  22:34:08  -6.54  -3.96  -266.911843    2             
iter:   9  22:35:11  -5.51  -4.00  -266.911477    3             
iter:  10  22:36:14  -6.58  -4.33  -266.911470    2             
iter:  11  22:37:17  -6.39  -4.51  -266.911459    2             
iter:  12  22:38:20  -7.46  -4.73  -266.911482    2             

Converged after 12 iterations.

Dipole moment: (26.519038, 10.451527, 0.104191) |e|*Ang

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

Kinetic:       -619.976505
Potential:     +464.617993
External:        +0.000000
XC:            -122.210817
Entropy (-ST):   -0.553333
Local:          +10.934513
--------------------------
Free energy:   -267.188148
Extrapolated:  -266.911482

Fermi level: -2.23572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47742    0.22953
  0   295     -2.44826    0.22334
  0   296     -2.42367    0.21689
  0   297     -2.27387    0.14856

  1   294     -2.53501    0.23806
  1   295     -2.51723    0.23587
  1   296     -2.47390    0.22886
  1   297     -2.37226    0.19916


No gap

Forces in eV/Ang:
  0 Cu    0.00109   -0.00095    0.04049
  1 Cu    0.00479    0.00096    0.03968
  2 Cu   -0.00098   -0.00088    0.04101
  3 Cu   -0.00007    0.00210    0.04268
  4 Cu    0.00788    0.00263   -0.01540
  5 Cu    0.00498    0.00654   -0.00896
  6 Cu    0.00405    0.00022   -0.01408
  7 Cu    0.00348    0.00106    0.00108
  8 Cu   -0.00170   -0.00174    0.00331
  9 Cu   -0.00390   -0.00242   -0.00084
 10 Cu   -0.00128   -0.00187    0.00345
 11 Cu    0.00222   -0.00190   -0.00056
 12 Cu    0.00018   -0.00150    0.00295
 13 Cu    0.00195   -0.00485   -0.00091
 14 Cu   -0.00040    0.00313   -0.01466
 15 Cu   -0.00281   -0.00515    0.00016
 16 Cu    0.00182   -0.00034    0.04381
 17 Cu    0.00175    0.00085    0.03737
 18 Cu    0.00086    0.00247    0.03964
 19 Cu   -0.00034    0.00205    0.04220
 20 Cu    0.00285   -0.00525    0.00344
 21 Cu    0.00935    0.00825    0.00351
 22 Cu   -0.00405    0.01023    0.00001
 23 Cu   -0.00069    0.00179   -0.00291
 24 Cu    0.00106   -0.00069    0.00155
 25 Cu    0.00114   -0.00109    0.00124
 26 Cu   -0.00021   -0.00227    0.00210
 27 Cu   -0.00142   -0.00315    0.00063
 28 Cu    0.00193   -0.00278   -0.00098
 29 Cu    0.00102   -0.00247    0.00056
 30 Cu    0.00101    0.00199    0.04361
 31 Cu   -0.00336    0.00119    0.04017
 32 Cu    0.00183    0.00221    0.00344
 33 Cu   -0.00242    0.00273   -0.02729
 34 Cu    0.00106   -0.00147    0.00189
 35 Cu   -0.00068    0.00031    0.00166
 36 Cu   -0.00425   -0.00140    0.00155
 37 Cu   -0.00118   -0.00334    0.00019
 38 Cu   -0.00147    0.00334    0.04164
 39 Cu   -0.00045    0.00153    0.04477
 40 Cu   -0.00412    0.00539   -0.00575
 41 Cu    0.01064    0.00493   -0.00687
 42 Cu    0.00377    0.00700   -0.01147
 43 Cu   -0.00292   -0.00076    0.00163
 44 Cu   -0.00265   -0.00063    0.00226
 45 Cu   -0.00240   -0.00315    0.00237
 46 Cu   -0.00383   -0.00015    0.00160
 47 Cu   -0.00251   -0.00233    0.00044
 48 H    -0.01831    0.01317   -0.00246
 49 H    -0.01309    0.00980   -0.01262
 50 H     0.01250   -0.00811   -0.02483
 51 H     0.00295    0.03327   -0.01487
 52 H    -0.00741    0.02482    0.03072
 53 H    -0.01190    0.01574   -0.00948
 54 H     0.01359   -0.00824   -0.00297
 55 H     0.00471    0.01986   -0.01091
 56 H     0.01875   -0.01191    0.04540
 57 H     0.00949   -0.05876   -0.03201
 58 H     0.03316   -0.01392   -0.00537
 59 H    -0.01287    0.01659    0.00266
 60 H     0.00736    0.02475   -0.04305
 61 H    -0.00433    0.01515   -0.00129
 62 H     0.00168    0.01988   -0.01742
 63 H    -0.35581   -0.66778   -0.47408
 64 H     0.32016   -0.55349    0.20648
 65 O    -0.01870   -0.00398    0.00688
 66 O     0.01922   -0.02419   -0.05556
 67 O     0.01026    0.02642    0.02029
 68 O     0.01586   -0.04951    0.01518
 69 O    -0.10038    0.08041    0.01613
 70 O     0.00311   -0.00541    0.05443
 71 O    -0.02939   -0.00676   -0.00455
 72 O    -0.02603    1.29224    0.26710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168844    1.487228   14.199700    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451541    3.708717   14.194348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739191    1.487506   14.202211    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025718    3.708556   14.199832    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311171    4.449585   16.313631    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024908    2.232270   16.326993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739631    4.452305   16.288521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457300    2.231610   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     3.737034    5.938117   14.199086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025128    8.163611   14.202074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308237    5.934872   14.206740    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590828    8.163149   14.201899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599034    6.681023   16.306705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309936    8.912603   16.315311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023458    6.683277   16.302035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306168    1.485084   14.202934    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591741    3.709473   14.197384    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169103    4.453709   16.293753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595375    2.229188   16.307974    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168112    5.937892   14.198252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452887    8.163425   14.196665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739570    8.909325   16.299632    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452932    6.682790   16.305402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170146    8.909591   16.296780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166124    1.276495   20.066469    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115587    2.146896   18.985225    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862796    2.112550   20.683840    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830065    4.144999   19.791818    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950305    3.889083   18.675146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615854    3.595124   20.050585    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945172    4.672863   18.962839    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435541    1.259572   20.636688    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413376    2.939138   20.450048    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442665    5.924053   20.744531    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748615    6.657334   20.942060    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803371    8.848532   20.041996    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997152    8.891822   18.994885    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655951    7.979612   20.409728    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005918    8.642212   18.978146    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674561    5.693857   20.321344    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567360    7.258623   20.517187    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303412    2.131887   19.968699    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838766    4.043578   19.661894    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104791    8.833245   19.952755    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873110    2.141150   21.012452    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037964    6.780812   21.060033    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826986    8.880357   19.979329    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140288    4.448428   19.916572    ( 0.0000,  0.0000,  0.0000)
  72 O      5.057527    6.453188   20.836697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:11  -4.08   +inf  -266.934462    3             
iter:   2  22:43:13  -4.83  -3.30  -266.932903    3             
iter:   3  22:44:16  -5.42  -3.38  -266.929850    2             
iter:   4  22:45:19  -4.36  -3.63  -266.929268    3             
iter:   5  22:46:22  -5.28  -3.71  -266.926933    3             
iter:   6  22:47:25  -5.42  -4.00  -266.926586    3             
iter:   7  22:48:28  -6.06  -4.27  -266.926496    2             
iter:   8  22:49:31  -6.66  -4.34  -266.926458    2             
iter:   9  22:50:34  -6.38  -4.37  -266.926528    2             
iter:  10  22:51:37  -7.32  -4.51  -266.926480    2             
iter:  11  22:52:40  -6.79  -4.57  -266.926568    2             
iter:  12  22:53:43  -6.93  -4.67  -266.926503    2             
iter:  13  22:54:46  -7.22  -5.00  -266.926498    2             
iter:  14  22:55:49  -8.82  -5.15  -266.926496    2             

Converged after 14 iterations.

Dipole moment: (26.592807, 10.444551, 0.101641) |e|*Ang

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

Kinetic:       -620.152169
Potential:     +464.718357
External:        +0.000000
XC:            -122.150576
Entropy (-ST):   -0.553378
Local:          +10.934581
--------------------------
Free energy:   -267.203185
Extrapolated:  -266.926496

Fermi level: -2.23765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47935    0.22953
  0   295     -2.45020    0.22334
  0   296     -2.42567    0.21691
  0   297     -2.27584    0.14858

  1   294     -2.53699    0.23807
  1   295     -2.51917    0.23587
  1   296     -2.47583    0.22886
  1   297     -2.37411    0.19913


No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.00166    0.04244
  1 Cu    0.00232    0.00131    0.04209
  2 Cu    0.00047   -0.00233    0.04335
  3 Cu    0.00160    0.00250    0.04489
  4 Cu    0.00728    0.00209   -0.01690
  5 Cu    0.00584    0.00734   -0.01062
  6 Cu    0.00247   -0.00090   -0.01501
  7 Cu    0.00227    0.00176   -0.00005
  8 Cu   -0.00129   -0.00057    0.00156
  9 Cu   -0.00255   -0.00305   -0.00189
 10 Cu   -0.00080   -0.00105    0.00156
 11 Cu    0.00080   -0.00293   -0.00109
 12 Cu    0.00096   -0.00204   -0.00063
 13 Cu    0.00377   -0.00494   -0.00478
 14 Cu   -0.00140    0.00426   -0.01868
 15 Cu   -0.00389   -0.00377   -0.00328
 16 Cu    0.00050    0.00125    0.04484
 17 Cu    0.00246    0.00089    0.03805
 18 Cu    0.00004    0.00316    0.04088
 19 Cu   -0.00146    0.00163    0.04316
 20 Cu    0.00227   -0.00427    0.00022
 21 Cu    0.00732    0.00775    0.00039
 22 Cu   -0.00334    0.01048   -0.00368
 23 Cu   -0.00086    0.00104   -0.00205
 24 Cu   -0.00034    0.00036    0.00165
 25 Cu   -0.00115   -0.00191    0.00175
 26 Cu   -0.00060   -0.00022    0.00068
 27 Cu   -0.00131   -0.00327    0.00173
 28 Cu    0.00046   -0.00295    0.00077
 29 Cu   -0.00095   -0.00116    0.00107
 30 Cu    0.00023    0.00053    0.04606
 31 Cu   -0.00259    0.00115    0.04280
 32 Cu    0.00213    0.00213    0.00243
 33 Cu   -0.00023    0.00183   -0.02873
 34 Cu    0.00018   -0.00061    0.00080
 35 Cu   -0.00064   -0.00176    0.00188
 36 Cu   -0.00397   -0.00125    0.00029
 37 Cu   -0.00190   -0.00276   -0.00117
 38 Cu    0.00063    0.00484    0.04268
 39 Cu   -0.00006    0.00092    0.04564
 40 Cu   -0.00316    0.00614   -0.00942
 41 Cu    0.01022    0.00547   -0.01006
 42 Cu    0.00506    0.00636   -0.01485
 43 Cu   -0.00044   -0.00190    0.00163
 44 Cu   -0.00088    0.00000    0.00167
 45 Cu   -0.00082   -0.00569    0.00112
 46 Cu   -0.00196   -0.00093    0.00148
 47 Cu   -0.00262   -0.00285    0.00075
 48 H    -0.01480    0.00495   -0.00081
 49 H    -0.01130    0.00793   -0.00479
 50 H     0.01249   -0.01226   -0.02412
 51 H     0.00452    0.03483   -0.01335
 52 H    -0.00171    0.02254   -0.01071
 53 H    -0.01786    0.00359   -0.00749
 54 H     0.01146   -0.00701   -0.00902
 55 H    -0.00747   -0.00696   -0.02113
 56 H     0.02859   -0.03280    0.05658
 57 H    -0.01816    0.01102   -0.00598
 58 H    -0.01540    0.00315   -0.00798
 59 H     0.00210    0.01865    0.00297
 60 H    -0.00054    0.02333    0.00663
 61 H    -0.00583    0.02013   -0.00195
 62 H     0.00345    0.02298    0.00103
 63 H     0.01988    0.07303    0.03990
 64 H    -0.01139    0.01688   -0.00970
 65 O    -0.02393    0.00095   -0.00457
 66 O     0.00049   -0.01369   -0.00808
 67 O    -0.00425    0.01962    0.00002
 68 O     0.01919   -0.01762    0.01347
 69 O    -0.01019   -0.00013   -0.00888
 70 O    -0.00441    0.02310   -0.00377
 71 O    -0.01370    0.00427   -0.00579
 72 O    -0.07848   -0.11113   -0.05752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168843    1.487231   14.199705    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451535    3.708711   14.194347    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739189    1.487507   14.202217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025719    3.708551   14.199833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311174    4.449586   16.313628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024915    2.232265   16.326992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739627    4.452320   16.288481    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457289    2.231605   16.312698    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737032    5.938118   14.199085    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025127    8.163614   14.202076    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308234    5.934870   14.206743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590826    8.163153   14.201899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599030    6.681021   16.306705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309936    8.912601   16.315309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023456    6.683279   16.302036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306165    1.485088   14.202938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591738    3.709471   14.197388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169090    4.453712   16.293752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595369    2.229186   16.307967    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168111    5.937890   14.198254    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452885    8.163426   14.196667    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739567    8.909313   16.299630    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452926    6.682792   16.305404    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170138    8.909588   16.296778    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166109    1.276500   20.066470    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115576    2.146907   18.985222    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862813    2.112536   20.683798    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830084    4.145083   19.791718    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950284    3.889092   18.674996    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615826    3.595125   20.050570    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945195    4.672855   18.962834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435526    1.259577   20.636647    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413418    2.939115   20.450074    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442612    5.924070   20.744536    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748563    6.657324   20.942042    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803381    8.848542   20.042006    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997154    8.891846   18.994909    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655926    7.979640   20.409726    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005922    8.642238   18.978148    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674622    5.694034   20.321433    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567325    7.258641   20.517167    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303384    2.131887   19.968692    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838769    4.043521   19.661771    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104780    8.833263   19.952753    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873143    2.141141   21.012454    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037925    6.780800   21.060013    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826977    8.880376   19.979324    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140271    4.448434   19.916564    ( 0.0000,  0.0000,  0.0000)
  72 O      5.057308    6.452851   20.836540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:29  -5.84   +inf  -266.927093    3             
iter:   2  22:58:32  -5.99  -4.01  -266.926767    2             
iter:   3  22:59:35  -6.82  -4.11  -266.926646    2             
iter:   4  23:00:38  -6.54  -4.84  -266.926599    2             
iter:   5  23:01:41  -7.88  -5.22  -266.926587    2             

Converged after 5 iterations.

Dipole moment: (26.594879, 10.442284, 0.101390) |e|*Ang

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

Kinetic:       -620.152620
Potential:     +464.719904
External:        +0.000000
XC:            -122.155853
Entropy (-ST):   -0.553367
Local:          +10.938665
--------------------------
Free energy:   -267.203271
Extrapolated:  -266.926587

Fermi level: -2.23793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47963    0.22953
  0   295     -2.45049    0.22334
  0   296     -2.42595    0.21691
  0   297     -2.27613    0.14859

  1   294     -2.53727    0.23807
  1   295     -2.51945    0.23587
  1   296     -2.47612    0.22886
  1   297     -2.37434    0.19910


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00123    0.04192
  1 Cu    0.00268    0.00100    0.04141
  2 Cu    0.00031   -0.00177    0.04266
  3 Cu    0.00142    0.00219    0.04430
  4 Cu    0.00741    0.00183   -0.01672
  5 Cu    0.00586    0.00733   -0.01042
  6 Cu    0.00252   -0.00105   -0.01501
  7 Cu    0.00228    0.00181    0.00002
  8 Cu   -0.00111   -0.00085    0.00179
  9 Cu   -0.00254   -0.00340   -0.00202
 10 Cu   -0.00092   -0.00123    0.00184
 11 Cu    0.00076   -0.00325   -0.00150
 12 Cu    0.00068   -0.00230    0.00005
 13 Cu    0.00336   -0.00561   -0.00518
 14 Cu   -0.00110    0.00375   -0.01847
 15 Cu   -0.00373   -0.00485   -0.00395
 16 Cu    0.00065    0.00065    0.04443
 17 Cu    0.00234    0.00113    0.03761
 18 Cu    0.00021    0.00271    0.04041
 19 Cu   -0.00137    0.00195    0.04275
 20 Cu    0.00220   -0.00412    0.00073
 21 Cu    0.00752    0.00768    0.00083
 22 Cu   -0.00347    0.01028   -0.00314
 23 Cu   -0.00093    0.00123   -0.00283
 24 Cu   -0.00029    0.00068    0.00133
 25 Cu   -0.00087   -0.00168    0.00104
 26 Cu   -0.00047   -0.00016    0.00074
 27 Cu   -0.00125   -0.00266    0.00119
 28 Cu    0.00068   -0.00243   -0.00037
 29 Cu   -0.00076   -0.00099    0.00094
 30 Cu    0.00026    0.00110    0.04538
 31 Cu   -0.00275    0.00093    0.04207
 32 Cu    0.00210    0.00230    0.00243
 33 Cu   -0.00047    0.00167   -0.02863
 34 Cu    0.00015   -0.00089    0.00086
 35 Cu   -0.00057   -0.00188    0.00139
 36 Cu   -0.00392   -0.00175   -0.00045
 37 Cu   -0.00161   -0.00349   -0.00164
 38 Cu    0.00036    0.00427    0.04224
 39 Cu   -0.00003    0.00128    0.04520
 40 Cu   -0.00314    0.00634   -0.00882
 41 Cu    0.01027    0.00575   -0.00958
 42 Cu    0.00499    0.00633   -0.01433
 43 Cu   -0.00062   -0.00161    0.00113
 44 Cu   -0.00101    0.00036    0.00148
 45 Cu   -0.00126   -0.00465    0.00060
 46 Cu   -0.00214   -0.00011    0.00120
 47 Cu   -0.00234   -0.00222    0.00011
 48 H    -0.01476    0.00513   -0.00081
 49 H    -0.01150    0.00829   -0.00514
 50 H     0.01272   -0.01177   -0.02435
 51 H     0.00529    0.03502   -0.01383
 52 H    -0.00191    0.02264   -0.01041
 53 H    -0.01791    0.00401   -0.00756
 54 H     0.01132   -0.00697   -0.00937
 55 H    -0.00742   -0.00641   -0.02117
 56 H     0.02872   -0.03248    0.05632
 57 H    -0.01780    0.00956   -0.00644
 58 H    -0.01501    0.00295   -0.00805
 59 H     0.00186    0.01886    0.00292
 60 H    -0.00061    0.02362    0.00567
 61 H    -0.00586    0.02004   -0.00197
 62 H     0.00354    0.02312    0.00059
 63 H     0.00944    0.05450    0.02634
 64 H    -0.00791    0.00938   -0.00725
 65 O    -0.02438    0.00217   -0.00352
 66 O     0.00056   -0.00856   -0.00628
 67 O    -0.00343    0.02040    0.00057
 68 O     0.01764   -0.01334    0.01230
 69 O    -0.01196   -0.00182   -0.00890
 70 O    -0.00688    0.02621   -0.00337
 71 O    -0.01527    0.00491   -0.00477
 72 O    -0.07889   -0.07544   -0.04810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168840    1.487237   14.199716    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451523    3.708699   14.194343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739184    1.487508   14.202231    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025721    3.708540   14.199834    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311180    4.449588   16.313624    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024927    2.232251   16.326989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739618    4.452348   16.288403    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457267    2.231592   16.312692    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737027    5.938122   14.199081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025124    8.163620   14.202080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308228    5.934866   14.206747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590823    8.163161   14.201898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599022    6.681019   16.306705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309937    8.912599   16.315303    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023452    6.683283   16.302038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306160    1.485094   14.202948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591734    3.709468   14.197395    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169065    4.453716   16.293748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595357    2.229179   16.307950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168108    5.937886   14.198259    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452881    8.163431   14.196672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739560    8.909292   16.299625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452913    6.682797   16.305407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170124    8.909585   16.296771    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166080    1.276510   20.066473    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115556    2.146930   18.985215    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862848    2.112510   20.683712    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830125    4.145254   19.791514    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950241    3.889108   18.674693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615769    3.595129   20.050541    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945241    4.672841   18.962824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435494    1.259590   20.636566    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413504    2.939073   20.450124    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442507    5.924100   20.744544    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748459    6.657303   20.942004    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803400    8.848561   20.042026    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997159    8.891895   18.994955    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655875    7.979694   20.409721    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005930    8.642289   18.978152    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674714    5.694332   20.321571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567265    7.258653   20.517134    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303327    2.131890   19.968680    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838777    4.043422   19.661526    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104759    8.833300   19.952750    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873204    2.141136   21.012453    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037842    6.780771   21.059972    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826952    8.880422   19.979314    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140233    4.448449   19.916550    ( 0.0000,  0.0000,  0.0000)
  72 O      5.056868    6.452284   20.836253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:22  -5.84   +inf  -266.927646    3             
iter:   2  23:04:25  -5.56  -3.78  -266.927134    2             
iter:   3  23:05:28  -6.47  -3.87  -266.926743    2             
iter:   4  23:06:31  -6.97  -4.84  -266.926725    2             
iter:   5  23:07:34  -7.50  -5.07  -266.926697    2             

Converged after 5 iterations.

Dipole moment: (26.599397, 10.436419, 0.102110) |e|*Ang

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

Kinetic:       -620.082965
Potential:     +464.663105
External:        +0.000000
XC:            -122.170320
Entropy (-ST):   -0.553391
Local:          +10.940179
--------------------------
Free energy:   -267.203392
Extrapolated:  -266.926697

Fermi level: -2.23767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47941    0.22954
  0   295     -2.45024    0.22334
  0   296     -2.42570    0.21691
  0   297     -2.27588    0.14859

  1   294     -2.53702    0.23807
  1   295     -2.51918    0.23587
  1   296     -2.47586    0.22886
  1   297     -2.37400    0.19907


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00142    0.04153
  1 Cu    0.00245    0.00113    0.04112
  2 Cu    0.00036   -0.00208    0.04238
  3 Cu    0.00157    0.00232    0.04395
  4 Cu    0.00734    0.00183   -0.01751
  5 Cu    0.00582    0.00743   -0.01116
  6 Cu    0.00246   -0.00116   -0.01572
  7 Cu    0.00232    0.00187   -0.00069
  8 Cu   -0.00124   -0.00080    0.00099
  9 Cu   -0.00251   -0.00334   -0.00254
 10 Cu   -0.00083   -0.00117    0.00103
 11 Cu    0.00073   -0.00326   -0.00199
 12 Cu    0.00085   -0.00248   -0.00181
 13 Cu    0.00342   -0.00547   -0.00656
 14 Cu   -0.00139    0.00356   -0.02014
 15 Cu   -0.00371   -0.00440   -0.00505
 16 Cu    0.00056    0.00099    0.04391
 17 Cu    0.00240    0.00104    0.03710
 18 Cu    0.00012    0.00290    0.03989
 19 Cu   -0.00135    0.00180    0.04217
 20 Cu    0.00231   -0.00405   -0.00034
 21 Cu    0.00742    0.00766   -0.00016
 22 Cu   -0.00339    0.01041   -0.00420
 23 Cu   -0.00095    0.00124   -0.00308
 24 Cu   -0.00026    0.00072    0.00083
 25 Cu   -0.00097   -0.00167    0.00074
 26 Cu   -0.00055   -0.00003    0.00004
 27 Cu   -0.00108   -0.00273   -0.00011
 28 Cu    0.00053   -0.00244   -0.00127
 29 Cu   -0.00095   -0.00083   -0.00082
 30 Cu    0.00027    0.00078    0.04512
 31 Cu   -0.00267    0.00099    0.04183
 32 Cu    0.00210    0.00223    0.00177
 33 Cu   -0.00034    0.00160   -0.02935
 34 Cu    0.00023   -0.00090    0.00011
 35 Cu   -0.00055   -0.00204    0.00093
 36 Cu   -0.00376   -0.00177   -0.00177
 37 Cu   -0.00164   -0.00331   -0.00277
 38 Cu    0.00053    0.00459    0.04173
 39 Cu   -0.00010    0.00109    0.04467
 40 Cu   -0.00325    0.00636   -0.00996
 41 Cu    0.01027    0.00577   -0.01057
 42 Cu    0.00500    0.00627   -0.01541
 43 Cu   -0.00046   -0.00166    0.00072
 44 Cu   -0.00095    0.00034    0.00089
 45 Cu   -0.00106   -0.00481   -0.00069
 46 Cu   -0.00209   -0.00034   -0.00018
 47 Cu   -0.00238   -0.00234   -0.00094
 48 H    -0.01498    0.00536   -0.00105
 49 H    -0.01158    0.00819   -0.00571
 50 H     0.01302   -0.01191   -0.02448
 51 H     0.00625    0.03439   -0.01443
 52 H    -0.00237    0.02240   -0.00911
 53 H    -0.01741    0.00468   -0.00782
 54 H     0.01110   -0.00682   -0.01039
 55 H    -0.00680   -0.00547   -0.02071
 56 H     0.02820   -0.03196    0.05534
 57 H    -0.01683    0.00694   -0.00757
 58 H    -0.01384    0.00233   -0.00809
 59 H     0.00055    0.01894    0.00281
 60 H    -0.00037    0.02377    0.00351
 61 H    -0.00581    0.02029   -0.00233
 62 H     0.00340    0.02310    0.00000
 63 H    -0.00834    0.02127    0.00240
 64 H    -0.00529    0.00116   -0.00581
 65 O    -0.02380    0.00127   -0.00290
 66 O    -0.00188   -0.00892   -0.00760
 67 O    -0.00430    0.02016    0.00158
 68 O     0.01626   -0.01508    0.01189
 69 O    -0.01608    0.00122   -0.00810
 70 O    -0.00470    0.02535   -0.00088
 71 O    -0.01508    0.00402   -0.00415
 72 O    -0.06633   -0.04135   -0.02847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168835    1.487245   14.199730    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451504    3.708681   14.194336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739177    1.487510   14.202249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025725    3.708522   14.199833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311188    4.449590   16.313612    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024946    2.232231   16.326981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739606    4.452389   16.288280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457235    2.231573   16.312679    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737019    5.938127   14.199073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025120    8.163631   14.202085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308219    5.934861   14.206751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590817    8.163175   14.201895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599011    6.681016   16.306700    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309937    8.912596   16.315288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023447    6.683290   16.302035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306151    1.485103   14.202960    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591728    3.709463   14.197402    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169028    4.453722   16.293736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595341    2.229169   16.307922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168105    5.937881   14.198263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452874    8.163438   14.196677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739550    8.909261   16.299613    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452893    6.682806   16.305407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170104    8.909580   16.296757    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166035    1.276526   20.066476    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115524    2.146964   18.985201    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862903    2.112472   20.683582    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830190    4.145508   19.791205    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950175    3.889132   18.674243    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615685    3.595137   20.050496    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945309    4.672820   18.962805    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435450    1.259612   20.636445    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413631    2.939012   20.450195    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442354    5.924134   20.744553    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748308    6.657269   20.941948    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803425    8.848591   20.042055    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997166    8.891968   18.995016    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655798    7.979776   20.409713    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005942    8.642365   18.978156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674777    5.694642   20.321679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567187    7.258632   20.517093    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303243    2.131894   19.968666    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838782    4.043279   19.661157    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104727    8.833357   19.952750    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873289    2.141128   21.012449    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037700    6.780734   21.059912    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826918    8.880492   19.979309    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140173    4.448470   19.916533    ( 0.0000,  0.0000,  0.0000)
  72 O      5.056248    6.451596   20.835901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:29  -5.19   +inf  -266.931100    3             
iter:   2  23:11:32  -4.84  -3.43  -266.929311    2             
iter:   3  23:12:35  -5.76  -3.53  -266.926890    2             
iter:   4  23:13:38  -6.32  -4.61  -266.926824    3             
iter:   5  23:14:41  -7.44  -4.88  -266.926792    2             

Converged after 5 iterations.

Dipole moment: (26.607193, 10.427101, 0.102054) |e|*Ang

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

Kinetic:       -619.971899
Potential:     +464.571351
External:        +0.000000
XC:            -122.190851
Entropy (-ST):   -0.553390
Local:          +10.941301
--------------------------
Free energy:   -267.203487
Extrapolated:  -266.926792

Fermi level: -2.23768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47943    0.22954
  0   295     -2.45024    0.22334
  0   296     -2.42571    0.21691
  0   297     -2.27589    0.14859

  1   294     -2.53702    0.23807
  1   295     -2.51918    0.23587
  1   296     -2.47585    0.22886
  1   297     -2.37400    0.19907


No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.00160    0.04203
  1 Cu    0.00222    0.00123    0.04174
  2 Cu    0.00038   -0.00240    0.04295
  3 Cu    0.00170    0.00245    0.04453
  4 Cu    0.00727    0.00174   -0.01744
  5 Cu    0.00575    0.00759   -0.01105
  6 Cu    0.00239   -0.00134   -0.01553
  7 Cu    0.00237    0.00199   -0.00047
  8 Cu   -0.00145   -0.00074    0.00018
  9 Cu   -0.00252   -0.00338   -0.00314
 10 Cu   -0.00072   -0.00114    0.00020
 11 Cu    0.00069   -0.00343   -0.00270
 12 Cu    0.00077   -0.00245   -0.00192
 13 Cu    0.00354   -0.00542   -0.00737
 14 Cu   -0.00138    0.00369   -0.02009
 15 Cu   -0.00375   -0.00426   -0.00594
 16 Cu    0.00050    0.00135    0.04430
 17 Cu    0.00247    0.00102    0.03742
 18 Cu    0.00002    0.00307    0.04024
 19 Cu   -0.00130    0.00168    0.04246
 20 Cu    0.00243   -0.00391   -0.00060
 21 Cu    0.00733    0.00758   -0.00040
 22 Cu   -0.00330    0.01048   -0.00446
 23 Cu   -0.00102    0.00126   -0.00352
 24 Cu   -0.00018    0.00095    0.00033
 25 Cu   -0.00103   -0.00165    0.00023
 26 Cu   -0.00064    0.00028   -0.00056
 27 Cu   -0.00109   -0.00276   -0.00031
 28 Cu    0.00038   -0.00245   -0.00193
 29 Cu   -0.00118   -0.00090   -0.00075
 30 Cu    0.00031    0.00045    0.04575
 31 Cu   -0.00256    0.00102    0.04251
 32 Cu    0.00209    0.00220    0.00191
 33 Cu   -0.00021    0.00148   -0.02921
 34 Cu    0.00037   -0.00099   -0.00059
 35 Cu   -0.00046   -0.00241    0.00033
 36 Cu   -0.00361   -0.00178   -0.00229
 37 Cu   -0.00165   -0.00326   -0.00355
 38 Cu    0.00069    0.00492    0.04215
 39 Cu   -0.00022    0.00094    0.04498
 40 Cu   -0.00337    0.00644   -0.01027
 41 Cu    0.01025    0.00582   -0.01081
 42 Cu    0.00499    0.00614   -0.01564
 43 Cu   -0.00029   -0.00176    0.00021
 44 Cu   -0.00091    0.00047    0.00031
 45 Cu   -0.00092   -0.00491   -0.00120
 46 Cu   -0.00177   -0.00045   -0.00030
 47 Cu   -0.00230   -0.00237   -0.00159
 48 H    -0.01524    0.00565   -0.00107
 49 H    -0.01180    0.00829   -0.00615
 50 H     0.01345   -0.01172   -0.02460
 51 H     0.00731    0.03402   -0.01489
 52 H    -0.00287    0.02245   -0.00735
 53 H    -0.01699    0.00558   -0.00788
 54 H     0.01076   -0.00652   -0.01140
 55 H    -0.00616   -0.00430   -0.02006
 56 H     0.02776   -0.03116    0.05439
 57 H    -0.01593    0.00377   -0.00881
 58 H    -0.01281    0.00124   -0.00811
 59 H    -0.00094    0.01898    0.00287
 60 H    -0.00022    0.02387    0.00133
 61 H    -0.00566    0.02061   -0.00268
 62 H     0.00331    0.02305   -0.00045
 63 H    -0.02939   -0.01660   -0.02535
 64 H    -0.00313   -0.00845   -0.00452
 65 O    -0.02373    0.00113   -0.00191
 66 O    -0.00499   -0.00560   -0.00842
 67 O    -0.00512    0.02022    0.00272
 68 O     0.01407   -0.01379    0.01064
 69 O    -0.01986    0.00307   -0.00742
 70 O    -0.00342    0.02606    0.00151
 71 O    -0.01560    0.00368   -0.00340
 72 O    -0.05334    0.00029   -0.00547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168828    1.487255   14.199745    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451479    3.708656   14.194323    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739167    1.487512   14.202269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025728    3.708497   14.199828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311199    4.449591   16.313593    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024971    2.232203   16.326962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739588    4.452443   16.288112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457192    2.231547   16.312655    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737009    5.938135   14.199059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025114    8.163646   14.202087    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308206    5.934854   14.206754    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590810    8.163194   14.201887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598996    6.681013   16.306689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309938    8.912593   16.315263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023438    6.683300   16.302027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306141    1.485114   14.202972    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591720    3.709455   14.197408    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168979    4.453728   16.293715    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595318    2.229156   16.307878    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168101    5.937874   14.198265    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452865    8.163449   14.196680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739538    8.909220   16.299591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452868    6.682818   16.305402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170076    8.909574   16.296732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165974    1.276550   20.066480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115480    2.147010   18.985181    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862979    2.112421   20.683408    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830284    4.145845   19.790790    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950084    3.889163   18.673652    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615575    3.595153   20.050434    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945397    4.672793   18.962773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435394    1.259649   20.636286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413799    2.938933   20.450286    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442155    5.924162   20.744556    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748112    6.657218   20.941872    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803449    8.848632   20.042095    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997176    8.892069   18.995083    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655697    7.979888   20.409701    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005959    8.642468   18.978157    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674738    5.694832   20.321660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567101    7.258546   20.517048    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303132    2.131897   19.968653    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838771    4.043105   19.660661    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104679    8.833435   19.952758    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873390    2.141123   21.012438    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037487    6.780696   21.059837    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826880    8.880591   19.979315    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140091    4.448496   19.916515    ( 0.0000,  0.0000,  0.0000)
  72 O      5.055493    6.450934   20.835565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:25  -5.06   +inf  -266.931930    3             
iter:   2  23:18:28  -4.78  -3.40  -266.929831    2             
iter:   3  23:19:31  -5.67  -3.50  -266.926992    2             
iter:   4  23:20:34  -6.23  -4.49  -266.926899    2             
iter:   5  23:21:37  -7.17  -4.76  -266.926863    2             
iter:   6  23:22:40  -7.54  -4.91  -266.926842    2             

Converged after 6 iterations.

Dipole moment: (26.619449, 10.413587, 0.102617) |e|*Ang

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

Kinetic:       -619.950108
Potential:     +464.562148
External:        +0.000000
XC:            -122.200871
Entropy (-ST):   -0.553397
Local:          +10.938688
--------------------------
Free energy:   -267.203540
Extrapolated:  -266.926842

Fermi level: -2.23719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47889    0.22953
  0   295     -2.44975    0.22334
  0   296     -2.42518    0.21690
  0   297     -2.27539    0.14859

  1   294     -2.53654    0.23807
  1   295     -2.51874    0.23588
  1   296     -2.47538    0.22886
  1   297     -2.37359    0.19910


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00120    0.04100
  1 Cu    0.00280    0.00114    0.04037
  2 Cu    0.00026   -0.00170    0.04175
  3 Cu    0.00143    0.00230    0.04329
  4 Cu    0.00752    0.00222   -0.01727
  5 Cu    0.00591    0.00713   -0.01089
  6 Cu    0.00250   -0.00056   -0.01571
  7 Cu    0.00225    0.00162   -0.00053
  8 Cu   -0.00095   -0.00115    0.00206
  9 Cu   -0.00226   -0.00240   -0.00120
 10 Cu   -0.00092   -0.00124    0.00240
 11 Cu    0.00061   -0.00220   -0.00092
 12 Cu    0.00034   -0.00216   -0.00175
 13 Cu    0.00239   -0.00490   -0.00596
 14 Cu   -0.00133    0.00293   -0.01963
 15 Cu   -0.00296   -0.00399   -0.00432
 16 Cu    0.00063    0.00060    0.04368
 17 Cu    0.00222    0.00094    0.03710
 18 Cu    0.00035    0.00270    0.03973
 19 Cu   -0.00130    0.00180    0.04215
 20 Cu    0.00215   -0.00467    0.00054
 21 Cu    0.00765    0.00791    0.00067
 22 Cu   -0.00363    0.01055   -0.00328
 23 Cu   -0.00082    0.00138   -0.00239
 24 Cu   -0.00030   -0.00032    0.00170
 25 Cu   -0.00080   -0.00153    0.00162
 26 Cu   -0.00043   -0.00142    0.00122
 27 Cu   -0.00108   -0.00282   -0.00030
 28 Cu    0.00050   -0.00290   -0.00081
 29 Cu   -0.00064   -0.00120   -0.00144
 30 Cu    0.00021    0.00116    0.04444
 31 Cu   -0.00287    0.00109    0.04093
 32 Cu    0.00204    0.00210    0.00182
 33 Cu   -0.00060    0.00207   -0.02931
 34 Cu    0.00008   -0.00113    0.00098
 35 Cu   -0.00063   -0.00081    0.00177
 36 Cu   -0.00322   -0.00160   -0.00176
 37 Cu   -0.00132   -0.00300   -0.00173
 38 Cu    0.00024    0.00425    0.04155
 39 Cu    0.00004    0.00116    0.04470
 40 Cu   -0.00321    0.00586   -0.00896
 41 Cu    0.01035    0.00536   -0.00976
 42 Cu    0.00497    0.00659   -0.01451
 43 Cu   -0.00073   -0.00140    0.00173
 44 Cu   -0.00101   -0.00055    0.00195
 45 Cu   -0.00130   -0.00429   -0.00029
 46 Cu   -0.00234   -0.00053   -0.00060
 47 Cu   -0.00206   -0.00265   -0.00036
 48 H    -0.01542    0.00604   -0.00144
 49 H    -0.01175    0.00814   -0.00666
 50 H     0.01364   -0.01180   -0.02439
 51 H     0.00703    0.03203   -0.01483
 52 H    -0.00312    0.02172   -0.00499
 53 H    -0.01610    0.00624   -0.00809
 54 H     0.01006   -0.00626   -0.01275
 55 H    -0.00527   -0.00305   -0.01893
 56 H     0.02664   -0.03051    0.05259
 57 H    -0.01469    0.00070   -0.01027
 58 H    -0.01197    0.00084   -0.00778
 59 H    -0.00285    0.01917    0.00263
 60 H    -0.00016    0.02395   -0.00131
 61 H    -0.00524    0.02125   -0.00352
 62 H     0.00315    0.02288   -0.00103
 63 H    -0.04945   -0.05147   -0.05195
 64 H    -0.00322   -0.01119   -0.00452
 65 O    -0.02245    0.00079   -0.00221
 66 O    -0.00298   -0.00635   -0.01147
 67 O    -0.00476    0.01910    0.00358
 68 O     0.01368   -0.01811    0.01136
 69 O    -0.02499    0.00817   -0.00531
 70 O    -0.00045    0.02477    0.00449
 71 O    -0.01584    0.00250   -0.00183
 72 O    -0.02538    0.06028    0.03256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168820    1.487267   14.199767    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451449    3.708628   14.194310    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739155    1.487515   14.202299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025733    3.708471   14.199826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311211    4.449594   16.313567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024998    2.232171   16.326940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739566    4.452508   16.287900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457141    2.231516   16.312627    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736997    5.938145   14.199044    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025108    8.163660   14.202093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308191    5.934846   14.206760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590800    8.163213   14.201881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598978    6.681008   16.306672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309938    8.912588   16.315231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023429    6.683311   16.302012    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306127    1.485126   14.202990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591710    3.709449   14.197419    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168920    4.453737   16.293687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595292    2.229140   16.307825    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168094    5.937866   14.198272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452853    8.163458   14.196688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739521    8.909172   16.299564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452835    6.682833   16.305393    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170044    8.909565   16.296703    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165896    1.276583   20.066482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115424    2.147067   18.985151    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863076    2.112358   20.683191    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830405    4.146258   19.790266    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949966    3.889197   18.672928    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615444    3.595180   20.050356    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945504    4.672761   18.962724    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435329    1.259704   20.636095    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414002    2.938841   20.450387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441914    5.924171   20.744550    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747875    6.657149   20.941779    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803466    8.848683   20.042143    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997190    8.892195   18.995148    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655572    7.980031   20.409680    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005977    8.642595   18.978155    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674521    5.694772   20.321414    ( 0.0000,  0.0000,  0.0000)
  64 H      4.567005    7.258384   20.516999    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302999    2.131899   19.968639    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838754    4.042895   19.660024    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104618    8.833527   19.952775    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873507    2.141103   21.012421    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037183    6.780677   21.059755    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826848    8.880711   19.979346    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139985    4.448521   19.916502    ( 0.0000,  0.0000,  0.0000)
  72 O      5.054708    6.450524   20.835389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:22  -5.77   +inf  -266.927904    3             
iter:   2  23:25:25  -5.66  -3.78  -266.927372    2             
iter:   3  23:26:28  -6.43  -3.96  -266.927073    2             
iter:   4  23:27:31  -7.14  -4.47  -266.927006    2             
iter:   5  23:28:34  -7.11  -4.71  -266.926951    2             
iter:   6  23:29:37  -8.11  -4.79  -266.926950    2             

Converged after 6 iterations.

Dipole moment: (26.637143, 10.397279, 0.102534) |e|*Ang

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

Kinetic:       -619.870883
Potential:     +464.498852
External:        +0.000000
XC:            -122.214181
Entropy (-ST):   -0.553393
Local:          +10.935959
--------------------------
Free energy:   -267.203647
Extrapolated:  -266.926950

Fermi level: -2.23707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47879    0.22953
  0   295     -2.44962    0.22334
  0   296     -2.42506    0.21690
  0   297     -2.27527    0.14859

  1   294     -2.53640    0.23807
  1   295     -2.51861    0.23588
  1   296     -2.47524    0.22886
  1   297     -2.37352    0.19912


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00115    0.04169
  1 Cu    0.00274    0.00111    0.04105
  2 Cu    0.00026   -0.00170    0.04247
  3 Cu    0.00146    0.00226    0.04390
  4 Cu    0.00750    0.00204   -0.01684
  5 Cu    0.00589    0.00723   -0.01040
  6 Cu    0.00247   -0.00074   -0.01532
  7 Cu    0.00226    0.00171   -0.00005
  8 Cu   -0.00096   -0.00128    0.00142
  9 Cu   -0.00215   -0.00242   -0.00161
 10 Cu   -0.00090   -0.00126    0.00184
 11 Cu    0.00050   -0.00224   -0.00136
 12 Cu    0.00011   -0.00225   -0.00217
 13 Cu    0.00208   -0.00477   -0.00685
 14 Cu   -0.00131    0.00250   -0.01951
 15 Cu   -0.00271   -0.00385   -0.00521
 16 Cu    0.00061    0.00061    0.04433
 17 Cu    0.00223    0.00100    0.03770
 18 Cu    0.00034    0.00266    0.04029
 19 Cu   -0.00128    0.00183    0.04278
 20 Cu    0.00220   -0.00453    0.00085
 21 Cu    0.00764    0.00784    0.00095
 22 Cu   -0.00362    0.01055   -0.00297
 23 Cu   -0.00082    0.00145   -0.00277
 24 Cu   -0.00028   -0.00019    0.00128
 25 Cu   -0.00079   -0.00146    0.00122
 26 Cu   -0.00043   -0.00135    0.00078
 27 Cu   -0.00109   -0.00275   -0.00084
 28 Cu    0.00036   -0.00284   -0.00142
 29 Cu   -0.00072   -0.00123   -0.00160
 30 Cu    0.00023    0.00115    0.04519
 31 Cu   -0.00285    0.00104    0.04167
 32 Cu    0.00203    0.00211    0.00222
 33 Cu   -0.00057    0.00190   -0.02891
 34 Cu    0.00013   -0.00130    0.00038
 35 Cu   -0.00059   -0.00099    0.00129
 36 Cu   -0.00292   -0.00180   -0.00245
 37 Cu   -0.00121   -0.00297   -0.00237
 38 Cu    0.00027    0.00422    0.04213
 39 Cu    0.00000    0.00119    0.04527
 40 Cu   -0.00327    0.00599   -0.00865
 41 Cu    0.01035    0.00552   -0.00940
 42 Cu    0.00495    0.00651   -0.01420
 43 Cu   -0.00068   -0.00133    0.00133
 44 Cu   -0.00099   -0.00037    0.00151
 45 Cu   -0.00127   -0.00399   -0.00076
 46 Cu   -0.00215   -0.00055   -0.00104
 47 Cu   -0.00189   -0.00252   -0.00108
 48 H    -0.01563    0.00610   -0.00135
 49 H    -0.01191    0.00814   -0.00669
 50 H     0.01387   -0.01169   -0.02426
 51 H     0.00669    0.03126   -0.01499
 52 H    -0.00350    0.02154   -0.00390
 53 H    -0.01581    0.00670   -0.00790
 54 H     0.00957   -0.00599   -0.01332
 55 H    -0.00478   -0.00243   -0.01808
 56 H     0.02623   -0.03034    0.05163
 57 H    -0.01489   -0.00047   -0.01077
 58 H    -0.01301    0.00009   -0.00773
 59 H    -0.00392    0.01930    0.00280
 60 H    -0.00023    0.02402   -0.00228
 61 H    -0.00520    0.02172   -0.00390
 62 H     0.00305    0.02287   -0.00086
 63 H    -0.05882   -0.06447   -0.06336
 64 H    -0.00780   -0.00853   -0.00721
 65 O    -0.02259    0.00066   -0.00145
 66 O    -0.00462    0.00012   -0.01107
 67 O    -0.00562    0.01891    0.00459
 68 O     0.01135   -0.01638    0.00974
 69 O    -0.02622    0.00846   -0.00480
 70 O     0.00067    0.02601    0.00571
 71 O    -0.01607    0.00283   -0.00118
 72 O    -0.01415    0.07904    0.04898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168812    1.487279   14.199794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451414    3.708597   14.194298    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739141    1.487518   14.202337    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025738    3.708441   14.199823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311223    4.449598   16.313532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025025    2.232134   16.326911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739540    4.452581   16.287644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457084    2.231481   16.312591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736983    5.938159   14.199025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025100    8.163675   14.202100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308174    5.934837   14.206768    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590790    8.163231   14.201875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598956    6.681004   16.306647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309937    8.912581   16.315192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023418    6.683325   16.301989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306110    1.485140   14.203012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591698    3.709445   14.197432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168852    4.453747   16.293649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595261    2.229122   16.307762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168086    5.937858   14.198280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452839    8.163469   14.196698    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739499    8.909117   16.299529    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452795    6.682851   16.305377    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170006    8.909555   16.296665    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165802    1.276624   20.066485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115356    2.147136   18.985113    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863194    2.112283   20.682932    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830552    4.146741   19.789635    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949820    3.889231   18.672075    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615293    3.595218   20.050262    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945625    4.672727   18.962656    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435259    1.259781   20.635875    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414238    2.938736   20.450493    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441631    5.924157   20.744532    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747592    6.657059   20.941667    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803472    8.848745   20.042202    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997208    8.892346   18.995206    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655424    7.980207   20.409651    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005999    8.642746   18.978148    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674096    5.694418   20.320903    ( 0.0000,  0.0000,  0.0000)
  64 H      4.566879    7.258159   20.516936    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302845    2.131900   19.968630    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838723    4.042674   19.659248    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104541    8.833633   19.952807    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873628    2.141078   21.012392    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036784    6.780676   21.059666    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826827    8.880857   19.979405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139856    4.448548   19.916496    ( 0.0000,  0.0000,  0.0000)
  72 O      5.053938    6.450429   20.835431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:18  -5.89   +inf  -266.927691    3             
iter:   2  23:32:21  -6.00  -3.92  -266.927368    2             
iter:   3  23:33:24  -6.68  -4.16  -266.927260    2             
iter:   4  23:34:27  -6.75  -4.43  -266.927163    2             
iter:   5  23:35:30  -7.61  -4.91  -266.927146    2             

Converged after 5 iterations.

Dipole moment: (26.660642, 10.377222, 0.102687) |e|*Ang

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

Kinetic:       -619.861792
Potential:     +464.495826
External:        +0.000000
XC:            -122.215628
Entropy (-ST):   -0.553395
Local:          +10.931145
--------------------------
Free energy:   -267.203844
Extrapolated:  -266.927146

Fermi level: -2.23713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47886    0.22953
  0   295     -2.44965    0.22333
  0   296     -2.42509    0.21689
  0   297     -2.27529    0.14857

  1   294     -2.53644    0.23807
  1   295     -2.51868    0.23588
  1   296     -2.47528    0.22885
  1   297     -2.37350    0.19909


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00107    0.04146
  1 Cu    0.00266    0.00112    0.04080
  2 Cu    0.00022   -0.00172    0.04239
  3 Cu    0.00156    0.00228    0.04367
  4 Cu    0.00751    0.00198   -0.01727
  5 Cu    0.00586    0.00731   -0.01080
  6 Cu    0.00241   -0.00080   -0.01578
  7 Cu    0.00231    0.00177   -0.00046
  8 Cu   -0.00102   -0.00134    0.00021
  9 Cu   -0.00202   -0.00217   -0.00244
 10 Cu   -0.00082   -0.00126    0.00073
 11 Cu    0.00041   -0.00203   -0.00224
 12 Cu   -0.00020   -0.00204   -0.00136
 13 Cu    0.00180   -0.00442   -0.00647
 14 Cu   -0.00126    0.00246   -0.01802
 15 Cu   -0.00236   -0.00343   -0.00487
 16 Cu    0.00056    0.00065    0.04411
 17 Cu    0.00217    0.00100    0.03758
 18 Cu    0.00038    0.00257    0.04005
 19 Cu   -0.00116    0.00178    0.04261
 20 Cu    0.00229   -0.00449    0.00034
 21 Cu    0.00769    0.00784    0.00046
 22 Cu   -0.00366    0.01066   -0.00347
 23 Cu   -0.00081    0.00150   -0.00348
 24 Cu   -0.00028   -0.00029    0.00044
 25 Cu   -0.00085   -0.00141    0.00043
 26 Cu   -0.00049   -0.00146   -0.00015
 27 Cu   -0.00113   -0.00295    0.00000
 28 Cu    0.00004   -0.00310   -0.00075
 29 Cu   -0.00097   -0.00146   -0.00067
 30 Cu    0.00023    0.00111    0.04510
 31 Cu   -0.00287    0.00101    0.04149
 32 Cu    0.00198    0.00205    0.00182
 33 Cu   -0.00055    0.00185   -0.02934
 34 Cu    0.00019   -0.00145   -0.00079
 35 Cu   -0.00056   -0.00100    0.00030
 36 Cu   -0.00253   -0.00164   -0.00174
 37 Cu   -0.00119   -0.00270   -0.00174
 38 Cu    0.00027    0.00424    0.04192
 39 Cu   -0.00006    0.00115    0.04510
 40 Cu   -0.00342    0.00602   -0.00914
 41 Cu    0.01040    0.00558   -0.00987
 42 Cu    0.00492    0.00647   -0.01466
 43 Cu   -0.00055   -0.00133    0.00050
 44 Cu   -0.00091   -0.00045    0.00060
 45 Cu   -0.00112   -0.00409    0.00005
 46 Cu   -0.00174   -0.00085   -0.00017
 47 Cu   -0.00163   -0.00274   -0.00053
 48 H    -0.01582    0.00598   -0.00120
 49 H    -0.01201    0.00810   -0.00637
 50 H     0.01382   -0.01174   -0.02411
 51 H     0.00545    0.03040   -0.01548
 52 H    -0.00402    0.02113   -0.00395
 53 H    -0.01569    0.00679   -0.00768
 54 H     0.00919   -0.00591   -0.01339
 55 H    -0.00459   -0.00243   -0.01746
 56 H     0.02598   -0.03097    0.05079
 57 H    -0.01612    0.00037   -0.01058
 58 H    -0.01586   -0.00003   -0.00767
 59 H    -0.00422    0.01965    0.00306
 60 H    -0.00046    0.02427   -0.00200
 61 H    -0.00552    0.02212   -0.00417
 62 H     0.00294    0.02300   -0.00020
 63 H    -0.05582   -0.05288   -0.05794
 64 H    -0.01580    0.00265   -0.01166
 65 O    -0.02303    0.00063   -0.00071
 66 O    -0.00654    0.00848   -0.01018
 67 O    -0.00667    0.01866    0.00533
 68 O     0.00848   -0.01351    0.00759
 69 O    -0.02527    0.00715   -0.00456
 70 O     0.00142    0.02796    0.00601
 71 O    -0.01615    0.00358   -0.00096
 72 O    -0.00728    0.08010    0.05746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168803    1.487292   14.199821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451374    3.708565   14.194280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739124    1.487521   14.202377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025742    3.708411   14.199817    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311234    4.449604   16.313492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025051    2.232096   16.326876    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739510    4.452664   16.287350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457022    2.231444   16.312549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736966    5.938176   14.198999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025091    8.163691   14.202105    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308154    5.934827   14.206774    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590778    8.163249   14.201865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598931    6.680998   16.306618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309935    8.912572   16.315146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023405    6.683339   16.301962    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306090    1.485155   14.203032    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591684    3.709443   14.197444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168776    4.453759   16.293603    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595227    2.229102   16.307691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168076    5.937849   14.198288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452823    8.163479   14.196706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739474    8.909056   16.299490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452751    6.682871   16.305357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169965    8.909543   16.296620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165692    1.276672   20.066487    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115276    2.147215   18.985068    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863335    2.112198   20.682633    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830722    4.147294   19.788889    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949642    3.889260   18.671084    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615122    3.595268   20.050153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945761    4.672690   18.962569    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435184    1.259881   20.635629    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414506    2.938619   20.450595    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441300    5.924124   20.744506    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747250    6.656945   20.941539    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803466    8.848817   20.042271    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997228    8.892523   18.995262    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655250    7.980416   20.409611    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006022    8.642920   18.978142    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673477    5.693825   20.320152    ( 0.0000,  0.0000,  0.0000)
  64 H      4.566689    7.257920   20.516837    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302669    2.131898   19.968626    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838672    4.042479   19.658331    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104441    8.833750   19.952855    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873743    2.141060   21.012340    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036295    6.780687   21.059573    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826820    8.881036   19.979493    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139703    4.448580   19.916499    ( 0.0000,  0.0000,  0.0000)
  72 O      5.053204    6.450645   20.835725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:21  -5.48   +inf  -266.929188    2             
iter:   2  23:41:23  -5.27  -3.62  -266.928308    2             
iter:   3  23:42:26  -6.14  -3.74  -266.927474    2             
iter:   4  23:43:29  -6.56  -4.50  -266.927408    2             
iter:   5  23:44:32  -7.23  -4.75  -266.927384    2             
iter:   6  23:45:35  -7.79  -4.70  -266.927388    2             

Converged after 6 iterations.

Dipole moment: (26.689840, 10.353045, 0.101949) |e|*Ang

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

Kinetic:       -619.801761
Potential:     +464.439531
External:        +0.000000
XC:            -122.217231
Entropy (-ST):   -0.553387
Local:          +10.928767
--------------------------
Free energy:   -267.204082
Extrapolated:  -266.927388

Fermi level: -2.23723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.47894    0.22953
  0   295     -2.44972    0.22332
  0   296     -2.42516    0.21688
  0   297     -2.27539    0.14856

  1   294     -2.53652    0.23806
  1   295     -2.51880    0.23588
  1   296     -2.47535    0.22885
  1   297     -2.37374    0.19915


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00079    0.04291
  1 Cu    0.00255    0.00106    0.04221
  2 Cu    0.00023   -0.00155    0.04391
  3 Cu    0.00163    0.00220    0.04506
  4 Cu    0.00750    0.00159   -0.01658
  5 Cu    0.00582    0.00746   -0.00998
  6 Cu    0.00236   -0.00114   -0.01509
  7 Cu    0.00230    0.00192    0.00042
  8 Cu   -0.00099   -0.00158   -0.00013
  9 Cu   -0.00195   -0.00247   -0.00231
 10 Cu   -0.00082   -0.00139    0.00075
 11 Cu    0.00027   -0.00236   -0.00221
 12 Cu   -0.00077   -0.00212    0.00001
 13 Cu    0.00117   -0.00416   -0.00589
 14 Cu   -0.00123    0.00195   -0.01670
 15 Cu   -0.00191   -0.00317   -0.00430
 16 Cu    0.00054    0.00053    0.04551
 17 Cu    0.00218    0.00112    0.03913
 18 Cu    0.00038    0.00233    0.04138
 19 Cu   -0.00107    0.00183    0.04403
 20 Cu    0.00249   -0.00429    0.00111
 21 Cu    0.00780    0.00773    0.00108
 22 Cu   -0.00368    0.01076   -0.00278
 23 Cu   -0.00083    0.00168   -0.00351
 24 Cu   -0.00025   -0.00000    0.00035
 25 Cu   -0.00077   -0.00115    0.00032
 26 Cu   -0.00053   -0.00134   -0.00042
 27 Cu   -0.00131   -0.00291    0.00106
 28 Cu   -0.00034   -0.00310    0.00005
 29 Cu   -0.00112   -0.00158    0.00089
 30 Cu    0.00026    0.00127    0.04667
 31 Cu   -0.00283    0.00091    0.04296
 32 Cu    0.00199    0.00204    0.00264
 33 Cu   -0.00053    0.00147   -0.02863
 34 Cu    0.00011   -0.00174   -0.00111
 35 Cu   -0.00055   -0.00122    0.00015
 36 Cu   -0.00205   -0.00196   -0.00077
 37 Cu   -0.00110   -0.00263   -0.00076
 38 Cu    0.00030    0.00411    0.04330
 39 Cu   -0.00015    0.00121    0.04647
 40 Cu   -0.00363    0.00625   -0.00837
 41 Cu    0.01038    0.00594   -0.00908
 42 Cu    0.00480    0.00637   -0.01400
 43 Cu   -0.00067   -0.00112    0.00040
 44 Cu   -0.00094   -0.00014    0.00049
 45 Cu   -0.00108   -0.00367    0.00107
 46 Cu   -0.00147   -0.00094    0.00094
 47 Cu   -0.00134   -0.00259    0.00036
 48 H    -0.01558    0.00571   -0.00116
 49 H    -0.01171    0.00789   -0.00561
 50 H     0.01291   -0.01151   -0.02269
 51 H     0.00211    0.02799   -0.01342
 52 H    -0.00322    0.02050   -0.00205
 53 H    -0.01521    0.00642   -0.00706
 54 H     0.00822   -0.00558   -0.01257
 55 H    -0.00458   -0.00319   -0.01613
 56 H     0.02514   -0.03084    0.04970
 57 H    -0.01700    0.00289   -0.00972
 58 H    -0.02017   -0.00006   -0.00757
 59 H    -0.00380    0.01974    0.00303
 60 H    -0.00105    0.02375   -0.00077
 61 H    -0.00567    0.02124   -0.00422
 62 H     0.00291    0.02257    0.00098
 63 H    -0.03752   -0.01655   -0.03292
 64 H    -0.02607    0.01895   -0.01839
 65 O    -0.02166    0.00172   -0.00308
 66 O     0.00335    0.00661   -0.00954
 67 O    -0.00387    0.01797    0.00329
 68 O     0.01309   -0.01741    0.01028
 69 O    -0.01752    0.00603   -0.00441
 70 O     0.00073    0.02595    0.00280
 71 O    -0.01525    0.00458   -0.00127
 72 O    -0.00781    0.01539    0.03940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168792    1.487305   14.199849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451325    3.708525   14.194255    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739102    1.487524   14.202426    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025746    3.708373   14.199805    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311242    4.449612   16.313449    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025076    2.232053   16.326835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739472    4.452764   16.286985    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456949    2.231403   16.312498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736945    5.938201   14.198962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025079    8.163711   14.202108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308130    5.934818   14.206779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590762    8.163268   14.201848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598898    6.680990   16.306587    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309928    8.912559   16.315094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023387    6.683355   16.301936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306064    1.485170   14.203051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591666    3.709441   14.197453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168686    4.453774   16.293550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595185    2.229080   16.307608    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168063    5.937841   14.198294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452801    8.163492   14.196713    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739443    8.908982   16.299447    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452696    6.682894   16.305338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169916    8.909528   16.296569    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165551    1.276734   20.066490    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115174    2.147314   18.985015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863511    2.112091   20.682260    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830916    4.147975   19.787939    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949412    3.889282   18.669837    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614914    3.595335   20.050018    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945923    4.672647   18.962455    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435094    1.260013   20.635332    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414836    2.938472   20.450700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440871    5.924081   20.744470    ( 0.0000,  0.0000,  0.0000)
  58 H      6.746776    6.656792   20.941375    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803446    8.848911   20.042361    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997250    8.892747   18.995326    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655026    7.980684   20.409555    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006049    8.643139   18.978141    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672669    5.693098   20.319183    ( 0.0000,  0.0000,  0.0000)
  64 H      4.566344    7.257729   20.516650    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302455    2.131901   19.968617    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838646    4.042278   19.657153    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104321    8.833890   19.952917    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873889    2.141027   21.012272    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035689    6.780706   21.059464    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826823    8.881263   19.979607    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139511    4.448626   19.916509    ( 0.0000,  0.0000,  0.0000)
  72 O      5.052426    6.450874   20.836239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:18  -5.65   +inf  -266.927839    2             
iter:   2  23:48:21  -6.97  -4.34  -266.927748    2             
iter:   3  23:49:24  -7.02  -4.35  -266.927669    2             
iter:   4  23:50:27  -5.95  -4.52  -266.927640    2             
iter:   5  23:51:30  -6.96  -4.66  -266.927604    2             
iter:   6  23:52:33  -6.96  -4.81  -266.927602    2             
iter:   7  23:53:36  -7.66  -4.87  -266.927615    2             

Converged after 7 iterations.

Dipole moment: (26.726062, 10.321700, 0.100847) |e|*Ang

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

Kinetic:       -620.043055
Potential:     +464.649113
External:        +0.000000
XC:            -122.184489
Entropy (-ST):   -0.553351
Local:          +10.927492
--------------------------
Free energy:   -267.204290
Extrapolated:  -266.927615

Fermi level: -2.23857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48016    0.22951
  0   295     -2.45100    0.22331
  0   296     -2.42642    0.21686
  0   297     -2.27666    0.14852

  1   294     -2.53782    0.23806
  1   295     -2.52024    0.23589
  1   296     -2.47668    0.22884
  1   297     -2.37482    0.19905


No gap

Forces in eV/Ang:
  0 Cu    0.00046   -0.00175    0.04108
  1 Cu    0.00311    0.00099    0.04073
  2 Cu    0.00048   -0.00176    0.04141
  3 Cu    0.00096    0.00218    0.04371
  4 Cu    0.00737    0.00192   -0.01648
  5 Cu    0.00599    0.00715   -0.00978
  6 Cu    0.00290   -0.00070   -0.01501
  7 Cu    0.00186    0.00176    0.00056
  8 Cu   -0.00119   -0.00186    0.00030
  9 Cu   -0.00215   -0.00249   -0.00252
 10 Cu   -0.00092   -0.00155    0.00109
 11 Cu    0.00076   -0.00220   -0.00208
 12 Cu   -0.00117   -0.00229    0.00168
 13 Cu    0.00064   -0.00408   -0.00372
 14 Cu   -0.00067    0.00049   -0.01379
 15 Cu   -0.00143   -0.00352   -0.00202
 16 Cu    0.00085    0.00046    0.04361
 17 Cu    0.00252    0.00097    0.03645
 18 Cu    0.00008    0.00315    0.03991
 19 Cu   -0.00192    0.00208    0.04174
 20 Cu    0.00154   -0.00444    0.00140
 21 Cu    0.00739    0.00771    0.00117
 22 Cu   -0.00344    0.00978   -0.00243
 23 Cu   -0.00066    0.00194   -0.00410
 24 Cu   -0.00031   -0.00023    0.00076
 25 Cu   -0.00044   -0.00120    0.00104
 26 Cu   -0.00028   -0.00166    0.00118
 27 Cu   -0.00164   -0.00206    0.00294
 28 Cu    0.00051   -0.00315    0.00221
 29 Cu    0.00018   -0.00138    0.00258
 30 Cu    0.00019    0.00119    0.04401
 31 Cu   -0.00272    0.00109    0.04101
 32 Cu    0.00222    0.00285    0.00274
 33 Cu   -0.00099    0.00188   -0.02878
 34 Cu    0.00043   -0.00162   -0.00050
 35 Cu   -0.00082   -0.00112    0.00024
 36 Cu   -0.00217   -0.00231    0.00106
 37 Cu   -0.00109   -0.00303    0.00148
 38 Cu    0.00028    0.00417    0.04141
 39 Cu    0.00035    0.00138    0.04428
 40 Cu   -0.00237    0.00607   -0.00816
 41 Cu    0.01004    0.00574   -0.00944
 42 Cu    0.00493    0.00653   -0.01422
 43 Cu   -0.00116   -0.00084    0.00079
 44 Cu   -0.00115   -0.00011    0.00077
 45 Cu   -0.00121   -0.00265    0.00337
 46 Cu   -0.00243   -0.00043    0.00227
 47 Cu   -0.00208   -0.00245    0.00253
 48 H    -0.01541    0.00522   -0.00101
 49 H    -0.01154    0.00760   -0.00468
 50 H     0.01196   -0.01135   -0.02139
 51 H     0.00005    0.02567   -0.01199
 52 H    -0.00273    0.01975   -0.00099
 53 H    -0.01485    0.00594   -0.00633
 54 H     0.00743   -0.00546   -0.01088
 55 H    -0.00482   -0.00456   -0.01507
 56 H     0.02472   -0.03146    0.04886
 57 H    -0.01855    0.00653   -0.00837
 58 H    -0.02418    0.00041   -0.00741
 59 H    -0.00247    0.02004    0.00326
 60 H    -0.00163    0.02352    0.00146
 61 H    -0.00635    0.01994   -0.00384
 62 H     0.00278    0.02238    0.00243
 63 H    -0.01293    0.03120    0.00073
 64 H    -0.03258    0.03035   -0.02215
 65 O    -0.02119    0.00249   -0.00552
 66 O     0.00743    0.00884   -0.00868
 67 O    -0.00218    0.01880    0.00071
 68 O     0.01559   -0.01746    0.01061
 69 O    -0.01031    0.00308   -0.00531
 70 O    -0.00066    0.02512   -0.00140
 71 O    -0.01409    0.00583   -0.00387
 72 O    -0.02604   -0.05327    0.00540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168776    1.487317   14.199880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451263    3.708475   14.194219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739074    1.487525   14.202486    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025753    3.708327   14.199785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311243    4.449621   16.313414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025096    2.232004   16.326798    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739427    4.452875   16.286548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456867    2.231353   16.312450    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736920    5.938237   14.198906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025064    8.163734   14.202111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308101    5.934807   14.206787    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590743    8.163287   14.201833    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598852    6.680986   16.306567    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309920    8.912540   16.315047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023372    6.683376   16.301923    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306034    1.485187   14.203072    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591641    3.709439   14.197461    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168577    4.453788   16.293499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595133    2.229051   16.307525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168042    5.937834   14.198302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452773    8.163510   14.196720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739402    8.908900   16.299417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452623    6.682926   16.305329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169852    8.909509   16.296525    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165374    1.276808   20.066495    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115044    2.147436   18.984958    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863727    2.111957   20.681807    ( 0.0000,  0.0000,  0.0000)
  51 H      2.831129    4.148801   19.786747    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949120    3.889288   18.668283    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614660    3.595420   20.049856    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946111    4.672599   18.962319    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434983    1.260174   20.634978    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415243    2.938281   20.450809    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440310    5.924049   20.744432    ( 0.0000,  0.0000,  0.0000)
  58 H      6.746113    6.656594   20.941171    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803421    8.849032   20.042478    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997271    8.893029   18.995418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.654735    7.981015   20.409481    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006081    8.643414   18.978156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671798    5.692535   20.318181    ( 0.0000,  0.0000,  0.0000)
  64 H      4.565765    7.257678   20.516327    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302198    2.131913   19.968584    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838680    4.042085   19.655660    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104187    8.834067   19.952978    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874092    2.140973   21.012186    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034988    6.780714   21.059331    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826830    8.881544   19.979724    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139280    4.448700   19.916510    ( 0.0000,  0.0000,  0.0000)
  72 O      5.051463    6.450647   20.836785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:22  -5.63   +inf  -266.928023    3             
iter:   2  23:57:24  -6.83  -4.22  -266.927880    2             
iter:   3  23:58:27  -6.75  -4.43  -266.927871    2             
iter:   4  23:59:30  -6.69  -4.41  -266.927823    2             
iter:   5  00:00:33  -7.16  -4.64  -266.927851    2             
iter:   6  00:01:36  -7.33  -4.90  -266.927843    2             
iter:   7  00:02:39  -7.00  -4.96  -266.927836    2             
iter:   8  00:03:42  -8.24  -5.03  -266.927836    2             

Converged after 8 iterations.

Dipole moment: (26.767493, 10.284077, 0.099791) |e|*Ang

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

Kinetic:       -620.080442
Potential:     +464.673510
External:        +0.000000
XC:            -122.171915
Entropy (-ST):   -0.553354
Local:          +10.927687
--------------------------
Free energy:   -267.204513
Extrapolated:  -266.927836

Fermi level: -2.23886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48049    0.22952
  0   295     -2.45127    0.22330
  0   296     -2.42671    0.21686
  0   297     -2.27695    0.14852

  1   294     -2.53812    0.23806
  1   295     -2.52052    0.23589
  1   296     -2.47695    0.22884
  1   297     -2.37522    0.19909


No gap

Forces in eV/Ang:
  0 Cu    0.00075   -0.00038    0.04310
  1 Cu    0.00223    0.00121    0.04220
  2 Cu    0.00004   -0.00155    0.04446
  3 Cu    0.00200    0.00234    0.04500
  4 Cu    0.00754    0.00139   -0.01663
  5 Cu    0.00567    0.00772   -0.00982
  6 Cu    0.00214   -0.00131   -0.01514
  7 Cu    0.00251    0.00211    0.00056
  8 Cu   -0.00135   -0.00181   -0.00044
  9 Cu   -0.00186   -0.00199   -0.00201
 10 Cu   -0.00068   -0.00149    0.00055
 11 Cu    0.00002   -0.00209   -0.00237
 12 Cu   -0.00110   -0.00272    0.00149
 13 Cu    0.00045   -0.00376   -0.00434
 14 Cu   -0.00194    0.00083   -0.01328
 15 Cu   -0.00158   -0.00227   -0.00225
 16 Cu    0.00038    0.00068    0.04565
 17 Cu    0.00202    0.00112    0.03964
 18 Cu    0.00052    0.00197    0.04139
 19 Cu   -0.00060    0.00160    0.04436
 20 Cu    0.00297   -0.00429    0.00104
 21 Cu    0.00806    0.00769    0.00091
 22 Cu   -0.00382    0.01128   -0.00286
 23 Cu   -0.00097    0.00178   -0.00333
 24 Cu   -0.00013   -0.00007    0.00037
 25 Cu   -0.00078   -0.00095    0.00006
 26 Cu   -0.00066   -0.00144   -0.00071
 27 Cu   -0.00101   -0.00285    0.00257
 28 Cu   -0.00084   -0.00273    0.00205
 29 Cu   -0.00188   -0.00158    0.00264
 30 Cu    0.00035    0.00118    0.04726
 31 Cu   -0.00288    0.00088    0.04321
 32 Cu    0.00184    0.00170    0.00280
 33 Cu   -0.00045    0.00130   -0.02866
 34 Cu    0.00038   -0.00219   -0.00140
 35 Cu   -0.00038   -0.00137    0.00016
 36 Cu   -0.00092   -0.00258    0.00121
 37 Cu   -0.00073   -0.00239    0.00183
 38 Cu    0.00032    0.00418    0.04348
 39 Cu   -0.00046    0.00102    0.04679
 40 Cu   -0.00434    0.00624   -0.00838
 41 Cu    0.01051    0.00606   -0.00910
 42 Cu    0.00459    0.00627   -0.01402
 43 Cu   -0.00051   -0.00111    0.00039
 44 Cu   -0.00095   -0.00030    0.00060
 45 Cu   -0.00103   -0.00293    0.00351
 46 Cu   -0.00100   -0.00146    0.00274
 47 Cu   -0.00092   -0.00219    0.00265
 48 H    -0.01526    0.00485   -0.00115
 49 H    -0.01144    0.00730   -0.00492
 50 H     0.01125   -0.01129   -0.02031
 51 H     0.00050    0.02272   -0.01133
 52 H    -0.00234    0.01871   -0.00095
 53 H    -0.01414    0.00573   -0.00590
 54 H     0.00658   -0.00527   -0.00993
 55 H    -0.00478   -0.00593   -0.01396
 56 H     0.02439   -0.03231    0.04764
 57 H    -0.01936    0.00899   -0.00767
 58 H    -0.02468    0.00117   -0.00695
 59 H    -0.00098    0.02043    0.00327
 60 H    -0.00208    0.02333    0.00222
 61 H    -0.00702    0.01838   -0.00351
 62 H     0.00259    0.02208    0.00296
 63 H     0.00365    0.06152    0.02275
 64 H    -0.02827    0.02479   -0.01858
 65 O    -0.02044    0.00292   -0.00612
 66 O     0.00632    0.01210   -0.00645
 67 O    -0.00080    0.01999   -0.00021
 68 O     0.01624   -0.01643    0.01022
 69 O    -0.00901    0.00114   -0.00635
 70 O    -0.00168    0.02284   -0.00330
 71 O    -0.01262    0.00657   -0.00638
 72 O    -0.05055   -0.08302   -0.02607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168755    1.487327   14.199910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451187    3.708418   14.194172    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739039    1.487525   14.202556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025758    3.708272   14.199754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311236    4.449629   16.313386    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025107    2.231951   16.326762    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739365    4.453003   16.286027    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456773    2.231305   16.312405    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736887    5.938287   14.198833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025047    8.163762   14.202110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308064    5.934797   14.206791    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590718    8.163308   14.201805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598796    6.680979   16.306556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309901    8.912519   16.315006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023343    6.683400   16.301925    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305997    1.485200   14.203089    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591611    3.709437   14.197467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168456    4.453800   16.293452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595073    2.229020   16.307446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168018    5.937826   14.198308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452737    8.163532   14.196726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739351    8.908807   16.299402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452539    6.682960   16.305334    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169781    8.909490   16.296489    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165154    1.276896   20.066501    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114882    2.147585   18.984896    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863984    2.111790   20.681264    ( 0.0000,  0.0000,  0.0000)
  51 H      2.831367    4.149775   19.785271    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948757    3.889265   18.666366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.614358    3.595525   20.049663    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946324    4.672546   18.962163    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434848    1.260358   20.634565    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415740    2.938028   20.450917    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439583    5.924051   20.744396    ( 0.0000,  0.0000,  0.0000)
  58 H      6.745218    6.656348   20.940919    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803400    8.849193   20.042628    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997287    8.893381   18.995549    ( 0.0000,  0.0000,  0.0000)
  61 H      0.654359    7.981412   20.409388    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006117    8.643754   18.978197    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670988    5.692422   20.317320    ( 0.0000,  0.0000,  0.0000)
  64 H      4.564942    7.257746   20.515872    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301892    2.131942   19.968518    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838776    4.041926   19.653810    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104047    8.834298   19.953030    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874369    2.140901   21.012077    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034185    6.780694   21.059157    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826832    8.881872   19.979829    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139011    4.448813   19.916478    ( 0.0000,  0.0000,  0.0000)
  72 O      5.050073    6.449626   20.837110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:25  -5.27   +inf  -266.928646    2             
iter:   2  00:06:28  -6.32  -4.13  -266.928454    2             
iter:   3  00:07:31  -6.82  -4.19  -266.928287    2             
iter:   4  00:08:34  -5.85  -4.46  -266.928205    2             
iter:   5  00:09:37  -7.42  -4.65  -266.928186    2             

Converged after 5 iterations.

Dipole moment: (26.815035, 10.237746, 0.099449) |e|*Ang

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

Kinetic:       -620.072177
Potential:     +464.667484
External:        +0.000000
XC:            -122.168297
Entropy (-ST):   -0.553338
Local:          +10.921473
--------------------------
Free energy:   -267.204854
Extrapolated:  -266.928186

Fermi level: -2.23911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48075    0.22952
  0   295     -2.45149    0.22330
  0   296     -2.42692    0.21685
  0   297     -2.27717    0.14850

  1   294     -2.53834    0.23806
  1   295     -2.52077    0.23589
  1   296     -2.47718    0.22884
  1   297     -2.37543    0.19907


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00088    0.04321
  1 Cu    0.00226    0.00133    0.04248
  2 Cu    0.00033   -0.00177    0.04444
  3 Cu    0.00176    0.00245    0.04531
  4 Cu    0.00737    0.00158   -0.01645
  5 Cu    0.00565    0.00762   -0.00948
  6 Cu    0.00236   -0.00100   -0.01489
  7 Cu    0.00227    0.00208    0.00094
  8 Cu   -0.00143   -0.00203   -0.00110
  9 Cu   -0.00162   -0.00167   -0.00277
 10 Cu   -0.00059   -0.00145   -0.00032
 11 Cu    0.00017   -0.00169   -0.00294
 12 Cu   -0.00085   -0.00262    0.00028
 13 Cu    0.00046   -0.00402   -0.00510
 14 Cu   -0.00144   -0.00020   -0.01189
 15 Cu   -0.00121   -0.00264   -0.00286
 16 Cu    0.00048    0.00084    0.04584
 17 Cu    0.00228    0.00088    0.03960
 18 Cu    0.00027    0.00244    0.04156
 19 Cu   -0.00107    0.00150    0.04436
 20 Cu    0.00271   -0.00456    0.00129
 21 Cu    0.00789    0.00773    0.00098
 22 Cu   -0.00363    0.01100   -0.00258
 23 Cu   -0.00076    0.00169   -0.00393
 24 Cu   -0.00004   -0.00022    0.00007
 25 Cu   -0.00059   -0.00099   -0.00002
 26 Cu   -0.00051   -0.00163   -0.00049
 27 Cu   -0.00104   -0.00226    0.00206
 28 Cu   -0.00057   -0.00285    0.00183
 29 Cu   -0.00104   -0.00103    0.00095
 30 Cu    0.00029    0.00102    0.04718
 31 Cu   -0.00268    0.00114    0.04334
 32 Cu    0.00204    0.00187    0.00310
 33 Cu   -0.00056    0.00154   -0.02858
 34 Cu    0.00072   -0.00232   -0.00180
 35 Cu   -0.00042   -0.00140   -0.00047
 36 Cu   -0.00107   -0.00253    0.00012
 37 Cu   -0.00064   -0.00266    0.00133
 38 Cu    0.00047    0.00438    0.04362
 39 Cu   -0.00027    0.00089    0.04677
 40 Cu   -0.00383    0.00599   -0.00827
 41 Cu    0.01024    0.00589   -0.00923
 42 Cu    0.00452    0.00637   -0.01419
 43 Cu   -0.00057   -0.00103   -0.00009
 44 Cu   -0.00095   -0.00027    0.00003
 45 Cu   -0.00077   -0.00228    0.00280
 46 Cu   -0.00125   -0.00085    0.00137
 47 Cu   -0.00103   -0.00231    0.00226
 48 H    -0.01604    0.00486   -0.00136
 49 H    -0.01244    0.00751   -0.00647
 50 H     0.01218   -0.01120   -0.02185
 51 H     0.00594    0.02316   -0.01654
 52 H    -0.00422    0.01810   -0.00530
 53 H    -0.01426    0.00704   -0.00614
 54 H     0.00633   -0.00533   -0.01028
 55 H    -0.00455   -0.00607   -0.01437
 56 H     0.02589   -0.03407    0.04627
 57 H    -0.02124    0.00802   -0.00837
 58 H    -0.02158   -0.00000   -0.00663
 59 H    -0.00015    0.02185    0.00357
 60 H    -0.00200    0.02535    0.00087
 61 H    -0.00833    0.01885   -0.00373
 62 H     0.00206    0.02293    0.00159
 63 H    -0.00273    0.05074    0.01456
 64 H    -0.01537   -0.00441   -0.00816
 65 O    -0.02377    0.00157   -0.00278
 66 O    -0.01482    0.03554   -0.00410
 67 O    -0.00677    0.02193    0.00101
 68 O     0.00286   -0.00133   -0.00109
 69 O    -0.01085   -0.00570   -0.00854
 70 O    -0.00071    0.02762   -0.00199
 71 O    -0.01351    0.00752   -0.00867
 72 O    -0.06894   -0.06655   -0.03079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168725    1.487333   14.199931    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451096    3.708353   14.194103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738999    1.487523   14.202629    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025762    3.708210   14.199700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311223    4.449633   16.313354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025108    2.231889   16.326716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739286    4.453140   16.285409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456667    2.231254   16.312353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736847    5.938353   14.198729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025028    8.163796   14.202103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308020    5.934787   14.206789    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590686    8.163326   14.201762    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598728    6.680974   16.306553    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309871    8.912493   16.314971    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023304    6.683434   16.301929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305956    1.485206   14.203095    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591576    3.709432   14.197463    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168318    4.453807   16.293398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595002    2.228981   16.307367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167988    5.937818   14.198307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452691    8.163558   14.196724    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739291    8.908705   16.299401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452440    6.683002   16.305343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169699    8.909467   16.296461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164870    1.277000   20.066504    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114664    2.147770   18.984811    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864307    2.111581   20.680590    ( 0.0000,  0.0000,  0.0000)
  51 H      2.831693    4.150941   19.783403    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948290    3.889204   18.663976    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613993    3.595671   20.049429    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946566    4.672483   18.961974    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434685    1.260564   20.634072    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416370    2.937665   20.451032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438634    5.924089   20.744352    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744071    6.656034   20.940613    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803391    8.849423   20.042822    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997296    8.893848   18.995714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.653866    7.981898   20.409271    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006153    8.644190   18.978253    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670185    5.692752   20.316550    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563950    7.257667   20.515358    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301489    2.131976   19.968444    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838731    4.042053   19.651561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103839    8.834622   19.953085    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874605    2.140955   21.011830    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033237    6.780571   21.058913    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826837    8.882317   19.979934    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138686    4.448985   19.916380    ( 0.0000,  0.0000,  0.0000)
  72 O      5.047969    6.447808   20.837116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:28  -5.26   +inf  -266.929027    3             
iter:   2  00:15:31  -6.29  -4.03  -266.928744    3             
iter:   3  00:16:34  -6.73  -4.18  -266.928706    2             
iter:   4  00:17:37  -6.33  -4.34  -266.928618    3             
iter:   5  00:18:40  -6.41  -4.54  -266.928573    2             
iter:   6  00:19:43  -7.23  -4.59  -266.928550    2             
iter:   7  00:20:46  -6.72  -4.76  -266.928569    2             
iter:   8  00:21:49  -7.44  -4.95  -266.928596    2             

Converged after 8 iterations.

Dipole moment: (26.870068, 10.168792, 0.098561) |e|*Ang

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

Kinetic:       -620.190724
Potential:     +464.771557
External:        +0.000000
XC:            -122.163160
Entropy (-ST):   -0.553299
Local:          +10.930381
--------------------------
Free energy:   -267.205245
Extrapolated:  -266.928596

Fermi level: -2.23996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48148    0.22950
  0   295     -2.45231    0.22329
  0   296     -2.42770    0.21683
  0   297     -2.27799    0.14849

  1   294     -2.53917    0.23805
  1   295     -2.52174    0.23591
  1   296     -2.47804    0.22884
  1   297     -2.37617    0.19903


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00200    0.04214
  1 Cu    0.00371    0.00072    0.04194
  2 Cu    0.00039   -0.00154    0.04195
  3 Cu    0.00053    0.00198    0.04499
  4 Cu    0.00744    0.00170   -0.01548
  5 Cu    0.00616    0.00721   -0.00853
  6 Cu    0.00320   -0.00081   -0.01436
  7 Cu    0.00157    0.00188    0.00163
  8 Cu   -0.00152   -0.00234   -0.00014
  9 Cu   -0.00184   -0.00160   -0.00221
 10 Cu   -0.00081   -0.00175    0.00066
 11 Cu    0.00079   -0.00131   -0.00191
 12 Cu   -0.00223   -0.00263    0.00092
 13 Cu   -0.00095   -0.00300   -0.00289
 14 Cu   -0.00077   -0.00175   -0.01093
 15 Cu   -0.00007   -0.00240   -0.00044
 16 Cu    0.00105    0.00010    0.04458
 17 Cu    0.00246    0.00114    0.03695
 18 Cu    0.00014    0.00335    0.04121
 19 Cu   -0.00219    0.00250    0.04253
 20 Cu    0.00080   -0.00434    0.00240
 21 Cu    0.00727    0.00752    0.00224
 22 Cu   -0.00353    0.00906   -0.00113
 23 Cu   -0.00051    0.00228   -0.00365
 24 Cu   -0.00061   -0.00094    0.00127
 25 Cu   -0.00051   -0.00107    0.00221
 26 Cu   -0.00019   -0.00244    0.00266
 27 Cu   -0.00143   -0.00169    0.00302
 28 Cu    0.00057   -0.00327    0.00360
 29 Cu    0.00049   -0.00157    0.00061
 30 Cu    0.00012    0.00145    0.04450
 31 Cu   -0.00288    0.00098    0.04191
 32 Cu    0.00214    0.00350    0.00348
 33 Cu   -0.00156    0.00173   -0.02817
 34 Cu    0.00078   -0.00193   -0.00078
 35 Cu   -0.00105   -0.00090    0.00031
 36 Cu   -0.00074   -0.00248    0.00152
 37 Cu   -0.00085   -0.00262    0.00371
 38 Cu    0.00004    0.00389    0.04235
 39 Cu    0.00068    0.00172    0.04513
 40 Cu   -0.00173    0.00614   -0.00709
 41 Cu    0.00999    0.00608   -0.00872
 42 Cu    0.00496    0.00644   -0.01323
 43 Cu   -0.00117   -0.00053    0.00182
 44 Cu   -0.00093   -0.00062    0.00125
 45 Cu   -0.00124   -0.00124    0.00441
 46 Cu   -0.00276   -0.00092    0.00136
 47 Cu   -0.00201   -0.00266    0.00420
 48 H    -0.01537    0.00518   -0.00227
 49 H    -0.01166    0.00661   -0.00764
 50 H     0.00994   -0.01021   -0.01867
 51 H     0.00159    0.01588   -0.01064
 52 H    -0.00255    0.01666    0.00508
 53 H    -0.01069    0.00866   -0.00581
 54 H     0.00327   -0.00387   -0.01214
 55 H    -0.00380   -0.00664   -0.01102
 56 H     0.02115   -0.02845    0.04074
 57 H    -0.01555    0.00120   -0.01157
 58 H    -0.01239    0.00145   -0.00464
 59 H     0.00079    0.02147    0.00277
 60 H    -0.00234    0.02358   -0.00257
 61 H    -0.00707    0.01652   -0.00407
 62 H     0.00166    0.02104   -0.00067
 63 H    -0.02777   -0.00512   -0.02296
 64 H     0.00811   -0.03852    0.00770
 65 O    -0.01807    0.00294   -0.00520
 66 O     0.00510    0.01020   -0.01027
 67 O     0.00132    0.01970    0.00298
 68 O     0.01803   -0.01939    0.01221
 69 O    -0.03198    0.01085   -0.00480
 70 O    -0.00301    0.01624   -0.00079
 71 O    -0.01210    0.00331   -0.00690
 72 O    -0.05705    0.04828   -0.01069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168681    1.487328   14.199954    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450982    3.708282   14.194010    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738947    1.487515   14.202719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025773    3.708143   14.199628    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311183    4.449634   16.313325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025078    2.231832   16.326684    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739195    4.453270   16.284678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456562    2.231203   16.312326    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736800    5.938449   14.198590    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024999    8.163829   14.202103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307968    5.934776   14.206810    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590650    8.163332   14.201744    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598639    6.680978   16.306572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309842    8.912455   16.314965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023274    6.683473   16.301929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305912    1.485209   14.203101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591525    3.709429   14.197458    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168162    4.453812   16.293354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594917    2.228933   16.307319    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167944    5.937816   14.198324    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452634    8.163587   14.196729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739213    8.908606   16.299437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452301    6.683054   16.305356    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169590    8.909436   16.296468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164517    1.277130   20.066492    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114386    2.147989   18.984683    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864683    2.111332   20.679795    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832075    4.152253   19.781107    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947709    3.889065   18.661117    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613597    3.595888   20.049146    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946803    4.672429   18.961722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434495    1.260792   20.633522    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417107    2.937235   20.451079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437477    5.924080   20.744257    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742723    6.655652   20.940262    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803410    8.849732   20.043061    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997294    8.894436   18.995879    ( 0.0000,  0.0000,  0.0000)
  61 H      0.653239    7.982468   20.409116    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006184    8.644722   18.978301    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669059    5.692910   20.315401    ( 0.0000,  0.0000,  0.0000)
  64 H      4.563051    7.256952   20.514979    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301038    2.132037   19.968331    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838769    4.042204   19.648717    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103650    8.835033   19.953169    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874987    2.140933   21.011580    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031826    6.780533   21.058626    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826815    8.882757   19.980055    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138309    4.449176   19.916221    ( 0.0000,  0.0000,  0.0000)
  72 O      5.045111    6.446485   20.836984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:31  -5.10   +inf  -266.929644    3             
iter:   2  00:24:34  -5.88  -3.88  -266.929490    3             
iter:   3  00:25:38  -6.58  -3.97  -266.929149    2             
iter:   4  00:26:41  -5.91  -4.30  -266.929054    3             
iter:   5  00:27:44  -6.62  -4.42  -266.929015    2             
iter:   6  00:28:47  -6.95  -4.55  -266.928977    2             
iter:   7  00:29:50  -6.66  -4.71  -266.929003    2             
iter:   8  00:30:53  -8.25  -4.83  -266.928993    2             

Converged after 8 iterations.

Dipole moment: (26.956071, 10.093733, 0.098922) |e|*Ang

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

Kinetic:       -620.071115
Potential:     +464.675883
External:        +0.000000
XC:            -122.187338
Entropy (-ST):   -0.553322
Local:          +10.930238
--------------------------
Free energy:   -267.205654
Extrapolated:  -266.928993

Fermi level: -2.23990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48150    0.22951
  0   295     -2.45223    0.22329
  0   296     -2.42765    0.21683
  0   297     -2.27794    0.14849

  1   294     -2.53913    0.23806
  1   295     -2.52167    0.23591
  1   296     -2.47797    0.22884
  1   297     -2.37596    0.19896


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00065    0.04273
  1 Cu    0.00210    0.00135    0.04180
  2 Cu    0.00032   -0.00171    0.04398
  3 Cu    0.00194    0.00246    0.04460
  4 Cu    0.00737    0.00114   -0.01760
  5 Cu    0.00573    0.00782   -0.01028
  6 Cu    0.00228   -0.00125   -0.01620
  7 Cu    0.00206    0.00228    0.00019
  8 Cu   -0.00169   -0.00233   -0.00198
  9 Cu   -0.00164   -0.00127   -0.00297
 10 Cu   -0.00047   -0.00184   -0.00125
 11 Cu    0.00010   -0.00140   -0.00337
 12 Cu   -0.00154   -0.00330   -0.00004
 13 Cu   -0.00040   -0.00325   -0.00490
 14 Cu   -0.00184   -0.00144   -0.01178
 15 Cu   -0.00065   -0.00171   -0.00211
 16 Cu    0.00039    0.00081    0.04523
 17 Cu    0.00225    0.00091    0.03909
 18 Cu    0.00032    0.00220    0.04092
 19 Cu   -0.00094    0.00144    0.04381
 20 Cu    0.00280   -0.00455    0.00048
 21 Cu    0.00808    0.00767   -0.00021
 22 Cu   -0.00375    0.01128   -0.00343
 23 Cu   -0.00083    0.00206   -0.00390
 24 Cu   -0.00014   -0.00032   -0.00027
 25 Cu   -0.00051   -0.00063   -0.00039
 26 Cu   -0.00070   -0.00196   -0.00091
 27 Cu   -0.00078   -0.00253    0.00180
 28 Cu   -0.00114   -0.00243    0.00247
 29 Cu   -0.00165   -0.00139   -0.00061
 30 Cu    0.00028    0.00106    0.04679
 31 Cu   -0.00270    0.00107    0.04277
 32 Cu    0.00199    0.00187    0.00213
 33 Cu   -0.00069    0.00125   -0.02987
 34 Cu    0.00076   -0.00274   -0.00263
 35 Cu   -0.00048   -0.00130   -0.00099
 36 Cu   -0.00009   -0.00301    0.00036
 37 Cu   -0.00056   -0.00207    0.00328
 38 Cu    0.00052    0.00434    0.04302
 39 Cu   -0.00036    0.00084    0.04626
 40 Cu   -0.00411    0.00602   -0.00916
 41 Cu    0.01026    0.00641   -0.01037
 42 Cu    0.00427    0.00632   -0.01538
 43 Cu   -0.00070   -0.00078   -0.00043
 44 Cu   -0.00082   -0.00045   -0.00039
 45 Cu   -0.00080   -0.00138    0.00343
 46 Cu   -0.00105   -0.00154    0.00087
 47 Cu   -0.00066   -0.00210    0.00362
 48 H    -0.01527    0.00524   -0.00296
 49 H    -0.01178    0.00638   -0.00905
 50 H     0.01082   -0.00938   -0.01872
 51 H     0.00220    0.01316   -0.01145
 52 H    -0.00279    0.01551    0.00471
 53 H    -0.00980    0.00929   -0.00579
 54 H     0.00109   -0.00281   -0.01513
 55 H    -0.00364   -0.00778   -0.01008
 56 H     0.02035   -0.02674    0.03721
 57 H    -0.01661    0.00140   -0.01223
 58 H    -0.01141    0.00075   -0.00412
 59 H     0.00093    0.02228    0.00222
 60 H    -0.00301    0.02408   -0.00473
 61 H    -0.00643    0.01790   -0.00530
 62 H     0.00153    0.02109   -0.00156
 63 H    -0.04998   -0.04536   -0.05345
 64 H    -0.00115   -0.03027    0.00293
 65 O    -0.01771    0.00295   -0.00359
 66 O     0.00205    0.01386   -0.00906
 67 O    -0.00089    0.01723    0.00514
 68 O     0.01363   -0.01603    0.01065
 69 O    -0.03684    0.00926   -0.00569
 70 O    -0.00351    0.01829    0.00013
 71 O    -0.01172    0.00325   -0.00485
 72 O    -0.03388    0.07956    0.02122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168620    1.487310   14.199949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450843    3.708206   14.193875    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738887    1.487496   14.202796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025783    3.708069   14.199510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311123    4.449620   16.313284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025019    2.231775   16.326637    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739072    4.453397   16.283791    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456449    2.231164   16.312298    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736741    5.938579   14.198402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024966    8.163869   14.202087    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307905    5.934769   14.206817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590601    8.163328   14.201699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598536    6.680979   16.306598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309786    8.912416   16.314977    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023220    6.683522   16.301906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305864    1.485194   14.203077    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591464    3.709422   14.197431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167997    4.453802   16.293303    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594817    2.228883   16.307302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167889    5.937816   14.198325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452563    8.163622   14.196717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739119    8.908510   16.299504    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452143    6.683108   16.305365    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169471    8.909404   16.296507    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164082    1.277293   20.066452    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114029    2.148247   18.984483    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865140    2.111043   20.678854    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832533    4.153697   19.778302    ( 0.0000,  0.0000,  0.0000)
  52 H      3.946990    3.888813   18.657713    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613180    3.596202   20.048806    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947001    4.672401   18.961344    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434277    1.261024   20.632915    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417962    2.936741   20.451011    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436057    5.924021   20.744090    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741154    6.655178   20.939868    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803464    8.850151   20.043346    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997267    8.895181   18.996012    ( 0.0000,  0.0000,  0.0000)
  61 H      0.652466    7.983161   20.408900    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006206    8.645373   18.978324    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667208    5.692243   20.313335    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562117    7.255620   20.514683    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300535    2.132130   19.968198    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838858    4.042437   19.645201    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103449    8.835514   19.953322    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875476    2.140868   21.011306    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029796    6.780570   21.058276    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826754    8.883231   19.980210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137877    4.449392   19.916018    ( 0.0000,  0.0000,  0.0000)
  72 O      5.041723    6.446233   20.837185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:40  -4.95   +inf  -266.931811    3             
iter:   2  00:35:43  -5.20  -3.58  -266.930735    3             
iter:   3  00:36:46  -6.10  -3.64  -266.929748    2             
iter:   4  00:37:49  -5.81  -4.26  -266.929656    3             
iter:   5  00:38:52  -6.55  -4.35  -266.929592    2             
iter:   6  00:39:55  -6.84  -4.42  -266.929554    2             
iter:   7  00:40:58  -6.37  -4.69  -266.929588    2             
iter:   8  00:42:01  -7.48  -4.80  -266.929607    2             

Converged after 8 iterations.

Dipole moment: (27.083710, 10.001267, 0.097895) |e|*Ang

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

Kinetic:       -620.067068
Potential:     +464.680323
External:        +0.000000
XC:            -122.192899
Entropy (-ST):   -0.553266
Local:          +10.926669
--------------------------
Free energy:   -267.206240
Extrapolated:  -266.929607

Fermi level: -2.24055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48206    0.22949
  0   295     -2.45287    0.22328
  0   296     -2.42825    0.21682
  0   297     -2.27857    0.14848

  1   294     -2.53975    0.23805
  1   295     -2.52237    0.23591
  1   296     -2.47863    0.22884
  1   297     -2.37664    0.19898


No gap

Forces in eV/Ang:
  0 Cu    0.00070   -0.00239    0.04238
  1 Cu    0.00429    0.00055    0.04237
  2 Cu    0.00037   -0.00147    0.04179
  3 Cu    0.00002    0.00187    0.04543
  4 Cu    0.00742    0.00152   -0.01527
  5 Cu    0.00627    0.00718   -0.00807
  6 Cu    0.00360   -0.00083   -0.01462
  7 Cu    0.00126    0.00191    0.00199
  8 Cu   -0.00160   -0.00258   -0.00062
  9 Cu   -0.00155   -0.00113   -0.00262
 10 Cu   -0.00077   -0.00187   -0.00030
 11 Cu    0.00070   -0.00079   -0.00242
 12 Cu   -0.00297   -0.00272   -0.00008
 13 Cu   -0.00165   -0.00269   -0.00413
 14 Cu   -0.00062   -0.00275   -0.00998
 15 Cu    0.00059   -0.00217   -0.00133
 16 Cu    0.00130   -0.00015    0.04475
 17 Cu    0.00249    0.00117    0.03677
 18 Cu    0.00011    0.00368    0.04169
 19 Cu   -0.00255    0.00279    0.04252
 20 Cu    0.00013   -0.00437    0.00285
 21 Cu    0.00724    0.00749    0.00231
 22 Cu   -0.00357    0.00850   -0.00058
 23 Cu   -0.00045    0.00221   -0.00366
 24 Cu   -0.00088   -0.00113    0.00116
 25 Cu   -0.00048   -0.00097    0.00209
 26 Cu   -0.00009   -0.00272    0.00324
 27 Cu   -0.00131   -0.00153    0.00220
 28 Cu    0.00054   -0.00301    0.00280
 29 Cu    0.00044   -0.00194   -0.00129
 30 Cu    0.00008    0.00157    0.04430
 31 Cu   -0.00294    0.00098    0.04204
 32 Cu    0.00212    0.00399    0.00352
 33 Cu   -0.00219    0.00164   -0.02845
 34 Cu    0.00098   -0.00210   -0.00116
 35 Cu   -0.00111   -0.00098   -0.00031
 36 Cu    0.00014   -0.00263    0.00031
 37 Cu   -0.00068   -0.00250    0.00356
 38 Cu   -0.00016    0.00372    0.04252
 39 Cu    0.00100    0.00196    0.04518
 40 Cu   -0.00113    0.00609   -0.00667
 41 Cu    0.00988    0.00648   -0.00893
 42 Cu    0.00482    0.00650   -0.01328
 43 Cu   -0.00112   -0.00034    0.00162
 44 Cu   -0.00070   -0.00072    0.00113
 45 Cu   -0.00127   -0.00017    0.00342
 46 Cu   -0.00252   -0.00120   -0.00034
 47 Cu   -0.00181   -0.00248    0.00381
 48 H    -0.01448    0.00481   -0.00328
 49 H    -0.01118    0.00581   -0.00797
 50 H     0.01184   -0.00864   -0.01755
 51 H     0.00149    0.00897   -0.00879
 52 H    -0.00050    0.01364    0.00109
 53 H    -0.00980    0.00720   -0.00470
 54 H    -0.00128   -0.00193   -0.01479
 55 H    -0.00323   -0.01028   -0.00815
 56 H     0.02070   -0.02690    0.03585
 57 H    -0.02078    0.01012   -0.00944
 58 H    -0.02253    0.00054   -0.00442
 59 H    -0.00023    0.02250    0.00169
 60 H    -0.00448    0.02357   -0.00340
 61 H    -0.00530    0.01966   -0.00644
 62 H     0.00178    0.02096    0.00067
 63 H    -0.03637   -0.01610   -0.03366
 64 H    -0.03816    0.02937   -0.02087
 65 O    -0.01648    0.00444   -0.00614
 66 O     0.00698    0.01251   -0.00001
 67 O    -0.00137    0.01217    0.00417
 68 O     0.01185   -0.01438    0.01198
 69 O    -0.02105    0.00126   -0.00722
 70 O    -0.00257    0.01969   -0.00407
 71 O    -0.00826    0.00728   -0.00588
 72 O    -0.00517   -0.01676    0.02758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168535    1.487269   14.199937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450674    3.708126   14.193688    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738810    1.487464   14.202878    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025804    3.707997   14.199347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311007    4.449598   16.313226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024899    2.231731   16.326581    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738934    4.453492   16.282732    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456351    2.231133   16.312284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736673    5.938758   14.198151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024912    8.163904   14.202080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307830    5.934761   14.206857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590548    8.163296   14.201702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598402    6.680997   16.306644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309729    8.912365   16.315018    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023175    6.683572   16.301837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305816    1.485168   14.203045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591378    3.709415   14.197390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167824    4.453783   16.293239    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594697    2.228821   16.307332    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167812    5.937828   14.198348    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452477    8.163661   14.196713    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738997    8.908442   16.299611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451929    6.683173   16.305343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169315    8.909364   16.296593    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163558    1.277490   20.066368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113580    2.148545   18.984217    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865723    2.110717   20.677746    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833075    4.155226   19.774896    ( 0.0000,  0.0000,  0.0000)
  52 H      3.946140    3.888368   18.653543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612739    3.596597   20.048409    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947101    4.672425   18.960810    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434030    1.261209   20.632273    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418982    2.936146   20.450781    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434216    5.924071   20.743883    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739076    6.654582   20.939409    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803536    8.850716   20.043679    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997181    8.896122   18.996131    ( 0.0000,  0.0000,  0.0000)
  61 H      0.651526    7.984051   20.408581    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006222    8.646177   18.978362    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664696    5.691106   20.310489    ( 0.0000,  0.0000,  0.0000)
  64 H      4.560393    7.254695   20.514013    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299987    2.132293   19.967989    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839112    4.042742   19.641005    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103222    8.835985   19.953543    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876070    2.140776   21.011031    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027283    6.780543   21.057814    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826659    8.883779   19.980327    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137444    4.449720   19.915737    ( 0.0000,  0.0000,  0.0000)
  72 O      5.038227    6.445432   20.837943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:49  -4.77   +inf  -266.931334    3             
iter:   2  00:46:52  -5.63  -3.76  -266.930907    2             
iter:   3  00:47:55  -6.28  -3.86  -266.930357    2             
iter:   4  00:48:58  -5.44  -4.18  -266.930263    2             
iter:   5  00:50:01  -6.28  -4.31  -266.930304    2             
iter:   6  00:51:04  -6.66  -4.42  -266.930197    2             
iter:   7  00:52:07  -6.29  -4.60  -266.930165    2             
iter:   8  00:53:10  -7.43  -4.79  -266.930152    2             

Converged after 8 iterations.

Dipole moment: (27.243325, 9.897365, 0.096775) |e|*Ang

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

Kinetic:       -619.996684
Potential:     +464.612215
External:        +0.000000
XC:            -122.187231
Entropy (-ST):   -0.553300
Local:          +10.918197
--------------------------
Free energy:   -267.206802
Extrapolated:  -266.930152

Fermi level: -2.24178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48337    0.22951
  0   295     -2.45409    0.22328
  0   296     -2.42948    0.21682
  0   297     -2.27983    0.14850

  1   294     -2.54106    0.23806
  1   295     -2.52364    0.23592
  1   296     -2.47986    0.22884
  1   297     -2.37764    0.19888


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00055    0.04253
  1 Cu    0.00195    0.00137    0.04147
  2 Cu    0.00038   -0.00171    0.04385
  3 Cu    0.00206    0.00247    0.04427
  4 Cu    0.00730    0.00064   -0.01840
  5 Cu    0.00580    0.00798   -0.01053
  6 Cu    0.00227   -0.00146   -0.01715
  7 Cu    0.00179    0.00242   -0.00002
  8 Cu   -0.00186   -0.00240   -0.00220
  9 Cu   -0.00163   -0.00107   -0.00325
 10 Cu   -0.00039   -0.00208   -0.00247
 11 Cu   -0.00002   -0.00130   -0.00403
 12 Cu   -0.00176   -0.00332    0.00024
 13 Cu   -0.00014   -0.00312   -0.00653
 14 Cu   -0.00175   -0.00129   -0.00913
 15 Cu   -0.00097   -0.00154   -0.00377
 16 Cu    0.00032    0.00085    0.04498
 17 Cu    0.00227    0.00088    0.03898
 18 Cu    0.00032    0.00211    0.04059
 19 Cu   -0.00091    0.00137    0.04358
 20 Cu    0.00288   -0.00462    0.00016
 21 Cu    0.00837    0.00774   -0.00134
 22 Cu   -0.00386    0.01158   -0.00370
 23 Cu   -0.00098    0.00174   -0.00362
 24 Cu   -0.00014    0.00009   -0.00061
 25 Cu   -0.00022   -0.00048   -0.00134
 26 Cu   -0.00079   -0.00167   -0.00133
 27 Cu   -0.00084   -0.00307    0.00169
 28 Cu   -0.00176   -0.00183    0.00159
 29 Cu   -0.00264   -0.00200    0.00076
 30 Cu    0.00026    0.00103    0.04670
 31 Cu   -0.00267    0.00106    0.04250
 32 Cu    0.00192    0.00163    0.00168
 33 Cu   -0.00092    0.00098   -0.03075
 34 Cu    0.00100   -0.00307   -0.00275
 35 Cu   -0.00024   -0.00171   -0.00119
 36 Cu    0.00033   -0.00333   -0.00053
 37 Cu   -0.00036   -0.00165    0.00221
 38 Cu    0.00059    0.00436    0.04278
 39 Cu   -0.00041    0.00077    0.04607
 40 Cu   -0.00436    0.00595   -0.00952
 41 Cu    0.01019    0.00708   -0.01144
 42 Cu    0.00382    0.00639   -0.01639
 43 Cu   -0.00072   -0.00085   -0.00118
 44 Cu   -0.00070   -0.00014   -0.00066
 45 Cu   -0.00067   -0.00101    0.00252
 46 Cu    0.00024   -0.00211    0.00069
 47 Cu   -0.00001   -0.00139    0.00248
 48 H    -0.01408    0.00480   -0.00306
 49 H    -0.01077    0.00565   -0.00736
 50 H     0.01264   -0.00815   -0.01624
 51 H     0.00474    0.00589   -0.00764
 52 H     0.00135    0.01259   -0.00050
 53 H    -0.00907    0.00690   -0.00368
 54 H    -0.00282   -0.00161   -0.01154
 55 H    -0.00135   -0.01137   -0.00519
 56 H     0.02236   -0.02802    0.03573
 57 H    -0.02447    0.01444   -0.00796
 58 H    -0.03480   -0.00016   -0.00481
 59 H    -0.00361    0.02193    0.00196
 60 H    -0.00532    0.02287   -0.00392
 61 H    -0.00619    0.01880   -0.00557
 62 H     0.00213    0.02096    0.00391
 63 H    -0.00909    0.03844    0.00525
 64 H    -0.04768    0.04435   -0.02515
 65 O    -0.01522    0.00441   -0.00639
 66 O     0.00280    0.01385    0.00870
 67 O    -0.00233    0.01050    0.00166
 68 O     0.00589   -0.00944    0.00844
 69 O    -0.00533   -0.00161   -0.00718
 70 O     0.00110    0.01927   -0.00424
 71 O    -0.00640    0.00911   -0.00958
 72 O    -0.02779   -0.09046   -0.01223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168418    1.487206   14.199880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450467    3.708045   14.193425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738722    1.487412   14.202913    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025820    3.707916   14.199091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310856    4.449551   16.313152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024742    2.231694   16.326458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738752    4.453584   16.281488    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456232    2.231125   16.312225    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736582    5.938983   14.197828    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024853    8.163963   14.202042    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307745    5.934763   14.206855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590473    8.163254   14.201656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598245    6.680998   16.306701    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309619    8.912328   16.315067    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023070    6.683623   16.301762    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305770    1.485107   14.202965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591283    3.709390   14.197311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167646    4.453736   16.293140    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594561    2.228764   16.307384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167718    5.937842   14.198332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452374    8.163718   14.196677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738855    8.908389   16.299744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451716    6.683230   16.305307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169157    8.909342   16.296701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162945    1.277728   20.066237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113031    2.148886   18.983894    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866471    2.110358   20.676477    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833791    4.156776   19.770835    ( 0.0000,  0.0000,  0.0000)
  52 H      3.945180    3.887670   18.648473    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612292    3.597081   20.047971    ( 0.0000,  0.0000,  0.0000)
  54 H      0.947051    4.672516   18.960169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433795    1.261311   20.631656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420232    2.935394   20.450377    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431812    5.924346   20.743666    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736138    6.653830   20.938869    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803552    8.851436   20.044075    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997007    8.897277   18.996226    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650376    7.985149   20.408164    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006239    8.647160   18.978489    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662055    5.690686   20.307648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557550    7.254580   20.512818    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299418    2.132537   19.967692    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839458    4.043151   19.636240    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102944    8.836409   19.953787    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876651    2.140762   21.010677    ( 0.0000,  0.0000,  0.0000)
  69 O      0.024582    6.780379   21.057222    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826609    8.884409   19.980398    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137056    4.450221   19.915277    ( 0.0000,  0.0000,  0.0000)
  72 O      5.034086    6.442318   20.838424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:02  -4.74   +inf  -266.933410    2             
iter:   2  00:59:05  -5.12  -3.53  -266.932233    2             
iter:   3  01:00:08  -6.03  -3.60  -266.931075    2             
iter:   4  01:01:11  -5.20  -4.18  -266.931325    2             
iter:   5  01:02:14  -6.46  -4.22  -266.930982    2             
iter:   6  01:03:17  -5.93  -4.43  -266.930910    2             
iter:   7  01:04:20  -7.34  -4.66  -266.930915    2             
iter:   8  01:05:23  -7.63  -4.85  -266.930923    2             

Converged after 8 iterations.

Dipole moment: (27.415940, 9.778035, 0.094116) |e|*Ang

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

Kinetic:       -620.149815
Potential:     +464.732744
External:        +0.000000
XC:            -122.156306
Entropy (-ST):   -0.553239
Local:          +10.919074
--------------------------
Free energy:   -267.207543
Extrapolated:  -266.930923

Fermi level: -2.24332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48482    0.22949
  0   295     -2.45562    0.22328
  0   296     -2.43098    0.21680
  0   297     -2.28138    0.14851

  1   294     -2.54261    0.23806
  1   295     -2.52523    0.23592
  1   296     -2.48143    0.22884
  1   297     -2.37924    0.19891


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00164    0.04399
  1 Cu    0.00355    0.00065    0.04336
  2 Cu    0.00005   -0.00166    0.04408
  3 Cu    0.00071    0.00194    0.04631
  4 Cu    0.00734    0.00046   -0.01655
  5 Cu    0.00589    0.00728   -0.00844
  6 Cu    0.00332   -0.00173   -0.01588
  7 Cu    0.00158    0.00183    0.00174
  8 Cu   -0.00185   -0.00292   -0.00077
  9 Cu   -0.00136   -0.00116   -0.00248
 10 Cu   -0.00064   -0.00220   -0.00163
 11 Cu    0.00008   -0.00107   -0.00296
 12 Cu   -0.00282   -0.00329   -0.00032
 13 Cu   -0.00134   -0.00271   -0.00472
 14 Cu   -0.00147   -0.00255   -0.00530
 15 Cu   -0.00003   -0.00173   -0.00171
 16 Cu    0.00109    0.00029    0.04596
 17 Cu    0.00233    0.00141    0.03889
 18 Cu    0.00024    0.00300    0.04248
 19 Cu   -0.00154    0.00256    0.04423
 20 Cu    0.00122   -0.00398    0.00233
 21 Cu    0.00801    0.00794    0.00071
 22 Cu   -0.00381    0.01007   -0.00138
 23 Cu   -0.00076    0.00178   -0.00283
 24 Cu   -0.00046   -0.00031    0.00043
 25 Cu   -0.00031   -0.00022    0.00041
 26 Cu   -0.00040   -0.00182    0.00162
 27 Cu   -0.00077   -0.00221    0.00147
 28 Cu   -0.00062   -0.00185    0.00223
 29 Cu   -0.00176   -0.00212   -0.00018
 30 Cu    0.00038    0.00123    0.04675
 31 Cu   -0.00290    0.00070    0.04370
 32 Cu    0.00187    0.00255    0.00309
 33 Cu   -0.00220    0.00075   -0.02961
 34 Cu    0.00120   -0.00302   -0.00145
 35 Cu   -0.00060   -0.00184   -0.00026
 36 Cu    0.00111   -0.00315    0.00017
 37 Cu   -0.00033   -0.00223    0.00269
 38 Cu   -0.00008    0.00401    0.04373
 39 Cu    0.00017    0.00177    0.04686
 40 Cu   -0.00270    0.00648   -0.00725
 41 Cu    0.01004    0.00769   -0.01001
 42 Cu    0.00395    0.00678   -0.01470
 43 Cu   -0.00090   -0.00012    0.00054
 44 Cu   -0.00084   -0.00022    0.00075
 45 Cu   -0.00122    0.00005    0.00318
 46 Cu   -0.00066   -0.00202   -0.00005
 47 Cu   -0.00066   -0.00140    0.00256
 48 H    -0.01329    0.00532   -0.00326
 49 H    -0.00974    0.00492   -0.00704
 50 H     0.00826   -0.00755   -0.01240
 51 H     0.00447    0.00050   -0.00275
 52 H     0.00311    0.01295    0.01379
 53 H    -0.00455    0.01054   -0.00359
 54 H    -0.00467   -0.00086   -0.00947
 55 H     0.00222   -0.00884   -0.00075
 56 H     0.02041   -0.02630    0.03350
 57 H    -0.01788    0.00262   -0.01247
 58 H    -0.02301    0.00103   -0.00268
 59 H    -0.00458    0.02050    0.00162
 60 H    -0.00558    0.02127   -0.00662
 61 H    -0.00700    0.01334   -0.00330
 62 H     0.00197    0.01912    0.00282
 63 H    -0.02008    0.00645   -0.01386
 64 H     0.00020   -0.03016    0.00911
 65 O    -0.01341    0.00354   -0.00780
 66 O     0.00414    0.00218   -0.00424
 67 O     0.00195    0.01548    0.00124
 68 O     0.00999   -0.01640    0.00684
 69 O    -0.02693    0.01666   -0.00196
 70 O     0.00490    0.00983   -0.00070
 71 O    -0.00567    0.00430   -0.01491
 72 O    -0.06420    0.03321   -0.03089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168258    1.487099   14.199807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450220    3.707958   14.193083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738615    1.487331   14.202912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025836    3.707829   14.198746    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310629    4.449474   16.313042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024507    2.231675   16.326299    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738524    4.453636   16.280116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456116    2.231142   16.312165    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736470    5.939269   14.197434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024776    8.164041   14.201996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307647    5.934784   14.206851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590382    8.163194   14.201636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598060    6.681003   16.306766    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309474    8.912309   16.315143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022914    6.683672   16.301649    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305731    1.485001   14.202864    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591165    3.709337   14.197212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167484    4.453659   16.293014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594405    2.228697   16.307479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167598    5.937878   14.198317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452244    8.163797   14.196642    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738671    8.908388   16.299930    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451478    6.683279   16.305231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168979    8.909341   16.296840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162248    1.278031   20.066044    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112381    2.149263   18.983514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867302    2.109974   20.675116    ( 0.0000,  0.0000,  0.0000)
  51 H      2.834719    4.158189   19.766099    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944136    3.886653   18.642697    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611978    3.597778   20.047480    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946762    4.672715   18.959452    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433675    1.261378   20.631196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421718    2.934475   20.449708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428896    5.924560   20.743305    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732465    6.652915   20.938288    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803468    8.852305   20.044540    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996719    8.898656   18.996216    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648941    7.986351   20.407692    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006250    8.648312   18.978699    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658939    5.690246   20.304269    ( 0.0000,  0.0000,  0.0000)
  64 H      4.554685    7.253341   20.511951    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298875    2.132857   19.967249    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839959    4.043334   19.630398    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102726    8.836918   19.954046    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877334    2.140641   21.010180    ( 0.0000,  0.0000,  0.0000)
  69 O      0.021027    6.780563   21.056619    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826722    8.884875   19.980516    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136750    4.450801   19.914437    ( 0.0000,  0.0000,  0.0000)
  72 O      5.028096    6.439872   20.838025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:12  -4.72   +inf  -266.932273    3             
iter:   2  01:10:15  -6.00  -3.85  -266.931983    3             
iter:   3  01:11:18  -6.05  -4.04  -266.931827    3             
iter:   4  01:12:20  -6.39  -4.12  -266.931870    2             
iter:   5  01:13:23  -6.20  -4.12  -266.931689    3             
iter:   6  01:14:26  -6.81  -4.30  -266.931666    2             
iter:   7  01:15:29  -6.21  -4.52  -266.931739    2             
iter:   8  01:16:32  -7.70  -4.61  -266.931727    2             

Converged after 8 iterations.

Dipole moment: (27.649278, 9.657121, 0.092960) |e|*Ang

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

Kinetic:       -620.220982
Potential:     +464.803010
External:        +0.000000
XC:            -122.154530
Entropy (-ST):   -0.553197
Local:          +10.917374
--------------------------
Free energy:   -267.208325
Extrapolated:  -266.931727

Fermi level: -2.24437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48577    0.22947
  0   295     -2.45661    0.22327
  0   296     -2.43199    0.21679
  0   297     -2.28243    0.14851

  1   294     -2.54373    0.23807
  1   295     -2.52646    0.23595
  1   296     -2.48251    0.22885
  1   297     -2.38005    0.19881


No gap

Forces in eV/Ang:
  0 Cu    0.00032   -0.00007    0.04283
  1 Cu    0.00115    0.00159    0.04181
  2 Cu    0.00099   -0.00150    0.04481
  3 Cu    0.00271    0.00255    0.04456
  4 Cu    0.00715    0.00066   -0.01823
  5 Cu    0.00598    0.00857   -0.01040
  6 Cu    0.00176   -0.00144   -0.01721
  7 Cu    0.00120    0.00310    0.00018
  8 Cu   -0.00132   -0.00119    0.00062
  9 Cu   -0.00052   -0.00039   -0.00060
 10 Cu   -0.00034   -0.00069   -0.00112
 11 Cu   -0.00102   -0.00049   -0.00146
 12 Cu   -0.00112   -0.00304    0.00240
 13 Cu    0.00112   -0.00267   -0.00335
 14 Cu   -0.00179   -0.00026   -0.00365
 15 Cu   -0.00179   -0.00095   -0.00061
 16 Cu   -0.00030    0.00093    0.04609
 17 Cu    0.00241    0.00074    0.04023
 18 Cu    0.00029    0.00186    0.04149
 19 Cu   -0.00140    0.00091    0.04451
 20 Cu    0.00279   -0.00548    0.00058
 21 Cu    0.00813    0.00762   -0.00139
 22 Cu   -0.00407    0.01198   -0.00292
 23 Cu   -0.00091   -0.00063    0.00008
 24 Cu   -0.00058   -0.00028    0.00212
 25 Cu   -0.00087   -0.00170    0.00042
 26 Cu   -0.00080   -0.00155    0.00095
 27 Cu   -0.00071   -0.00452    0.00569
 28 Cu   -0.00271   -0.00125    0.00635
 29 Cu   -0.00381   -0.00284    0.00291
 30 Cu   -0.00014    0.00124    0.04764
 31 Cu   -0.00251    0.00108    0.04291
 32 Cu    0.00195    0.00140    0.00173
 33 Cu   -0.00070    0.00087   -0.03084
 34 Cu    0.00055   -0.00190    0.00036
 35 Cu   -0.00011   -0.00159    0.00200
 36 Cu    0.00019   -0.00282    0.00234
 37 Cu   -0.00067   -0.00045    0.00607
 38 Cu    0.00126    0.00440    0.04374
 39 Cu   -0.00006    0.00046    0.04691
 40 Cu   -0.00435    0.00525   -0.00930
 41 Cu    0.00993    0.00713   -0.01213
 42 Cu    0.00387    0.00633   -0.01650
 43 Cu    0.00004   -0.00221    0.00082
 44 Cu   -0.00018   -0.00057    0.00210
 45 Cu   -0.00031   -0.00149    0.00696
 46 Cu    0.00170   -0.00335    0.00391
 47 Cu    0.00077   -0.00122    0.00696
 48 H    -0.01214    0.00561   -0.00428
 49 H    -0.00935    0.00470   -0.01042
 50 H     0.00645   -0.00732   -0.01093
 51 H     0.00783   -0.00309   -0.00387
 52 H     0.00486    0.01040    0.01152
 53 H    -0.00248    0.01230   -0.00461
 54 H    -0.00835    0.00174   -0.01711
 55 H     0.00282   -0.01112   -0.00097
 56 H     0.01922   -0.02557    0.02981
 57 H    -0.02163    0.00870   -0.01135
 58 H    -0.01412    0.00231   -0.00132
 59 H     0.00347    0.02038    0.00014
 60 H    -0.00695    0.02168   -0.00538
 61 H    -0.00790    0.01140   -0.00281
 62 H     0.00188    0.01768   -0.00215
 63 H    -0.03766   -0.02663   -0.04015
 64 H    -0.00893   -0.02270    0.00417
 65 O    -0.01404    0.00281   -0.00425
 66 O    -0.00282    0.00032    0.01125
 67 O     0.00035    0.01620    0.00413
 68 O     0.00872   -0.00811    0.00493
 69 O    -0.03765    0.00473   -0.00647
 70 O    -0.00605    0.01480   -0.00513
 71 O    -0.00500    0.00246   -0.00832
 72 O    -0.03243    0.04859    0.00664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168068    1.486999   14.199762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449954    3.707891   14.192713    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738493    1.487268   14.202888    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025813    3.707755   14.198347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310374    4.449374   16.312974    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024262    2.231680   16.326141    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738232    4.453717   16.278653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455942    2.231214   16.312137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736327    5.939546   14.197051    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024675    8.164143   14.201996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307515    5.934779   14.206846    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590260    8.163122   14.201624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597845    6.680939   16.306980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309221    8.912331   16.315385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022632    6.683697   16.301590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305680    1.484882   14.202796    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591039    3.709259   14.197164    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167313    4.453560   16.292927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594213    2.228679   16.307734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167477    5.937873   14.198310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452105    8.163892   14.196653    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738471    8.908398   16.300299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451290    6.683279   16.305233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168822    8.909371   16.297159    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161501    1.278420   20.065748    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111627    2.149674   18.982970    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868170    2.109571   20.673700    ( 0.0000,  0.0000,  0.0000)
  51 H      2.835996    4.159318   19.760568    ( 0.0000,  0.0000,  0.0000)
  52 H      3.943055    3.885179   18.636053    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611895    3.598773   20.046894    ( 0.0000,  0.0000,  0.0000)
  54 H      0.946084    4.673124   18.958403    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433708    1.261329   20.630903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423435    2.933372   20.448628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425289    5.924900   20.742821    ( 0.0000,  0.0000,  0.0000)
  58 H      6.728257    6.651855   20.937707    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803530    8.853333   20.045037    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996261    8.900303   18.996132    ( 0.0000,  0.0000,  0.0000)
  61 H      0.647157    7.987605   20.407174    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006251    8.649608   18.978839    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654724    5.688716   20.299440    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551498    7.251082   20.511290    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298346    2.133238   19.966761    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840409    4.043177   19.623848    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102526    8.837544   19.954415    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878092    2.140663   21.009465    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016169    6.780752   21.055856    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826666    8.885321   19.980549    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136566    4.451413   19.913378    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021055    6.438678   20.837851    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:25  -4.53   +inf  -266.933653    3             
iter:   2  01:22:28  -5.84  -3.80  -266.933140    3             
iter:   3  01:23:31  -6.07  -3.92  -266.932778    3             
iter:   4  01:24:34  -5.29  -3.92  -266.932754    3             
iter:   5  01:25:37  -6.16  -4.07  -266.932591    2             
iter:   6  01:26:40  -6.25  -4.25  -266.932423    2             
iter:   7  01:27:43  -5.85  -4.36  -266.932472    2             
iter:   8  01:28:46  -7.11  -4.55  -266.932423    2             
iter:   9  01:29:49  -7.16  -4.68  -266.932446    2             
iter:  10  01:30:52  -7.33  -4.72  -266.932422    2             
iter:  11  01:31:55  -7.97  -4.93  -266.932421    2             

Converged after 11 iterations.

Dipole moment: (27.975579, 9.512331, 0.092208) |e|*Ang

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

Kinetic:       -619.960174
Potential:     +464.569151
External:        +0.000000
XC:            -122.183574
Entropy (-ST):   -0.553199
Local:          +10.918775
--------------------------
Free energy:   -267.209020
Extrapolated:  -266.932421

Fermi level: -2.24527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48670    0.22948
  0   295     -2.45760    0.22329
  0   296     -2.43293    0.21680
  0   297     -2.28344    0.14857

  1   294     -2.54471    0.23808
  1   295     -2.52736    0.23595
  1   296     -2.48348    0.22886
  1   297     -2.38086    0.19877


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00127    0.04236
  1 Cu    0.00317    0.00093    0.04168
  2 Cu    0.00019   -0.00160    0.04320
  3 Cu    0.00101    0.00213    0.04460
  4 Cu    0.00714    0.00017   -0.01823
  5 Cu    0.00554    0.00775   -0.00943
  6 Cu    0.00340   -0.00194   -0.01752
  7 Cu    0.00154    0.00232    0.00074
  8 Cu   -0.00158   -0.00197   -0.00003
  9 Cu   -0.00091   -0.00112   -0.00238
 10 Cu   -0.00069   -0.00125   -0.00211
 11 Cu   -0.00031   -0.00083   -0.00276
 12 Cu   -0.00200   -0.00265   -0.00090
 13 Cu   -0.00015   -0.00307   -0.00463
 14 Cu   -0.00132   -0.00178   -0.00037
 15 Cu   -0.00060   -0.00190   -0.00207
 16 Cu    0.00093    0.00047    0.04491
 17 Cu    0.00233    0.00108    0.03812
 18 Cu    0.00029    0.00280    0.04099
 19 Cu   -0.00140    0.00204    0.04307
 20 Cu    0.00162   -0.00454    0.00153
 21 Cu    0.00842    0.00808   -0.00117
 22 Cu   -0.00407    0.01050   -0.00204
 23 Cu   -0.00069    0.00003   -0.00195
 24 Cu   -0.00045   -0.00040    0.00113
 25 Cu   -0.00036   -0.00081   -0.00005
 26 Cu   -0.00042   -0.00137    0.00206
 27 Cu   -0.00102   -0.00254    0.00104
 28 Cu   -0.00097   -0.00180    0.00226
 29 Cu   -0.00202   -0.00214   -0.00042
 30 Cu    0.00035    0.00124    0.04585
 31 Cu   -0.00281    0.00089    0.04224
 32 Cu    0.00180    0.00212    0.00200
 33 Cu   -0.00264    0.00045   -0.03116
 34 Cu    0.00103   -0.00210   -0.00071
 35 Cu   -0.00051   -0.00195   -0.00006
 36 Cu    0.00041   -0.00250   -0.00042
 37 Cu   -0.00083   -0.00223    0.00164
 38 Cu    0.00004    0.00412    0.04254
 39 Cu    0.00002    0.00135    0.04569
 40 Cu   -0.00337    0.00604   -0.00813
 41 Cu    0.00985    0.00821   -0.01184
 42 Cu    0.00328    0.00687   -0.01652
 43 Cu   -0.00081   -0.00085    0.00003
 44 Cu   -0.00080   -0.00034    0.00129
 45 Cu   -0.00073   -0.00033    0.00217
 46 Cu    0.00016   -0.00224    0.00014
 47 Cu   -0.00070   -0.00151    0.00200
 48 H    -0.00918    0.00378   -0.00393
 49 H    -0.00711    0.00370   -0.00705
 50 H     0.00657   -0.00675   -0.00824
 51 H    -0.00426   -0.00568    0.00459
 52 H     0.00843    0.01136    0.01946
 53 H    -0.00446    0.00549   -0.00342
 54 H    -0.00903    0.00174   -0.01413
 55 H     0.00264   -0.01293   -0.00104
 56 H     0.01540   -0.02409    0.02816
 57 H    -0.02353    0.01845   -0.00712
 58 H    -0.02622    0.00392   -0.00230
 59 H     0.00369    0.01818   -0.00014
 60 H    -0.00742    0.01906   -0.00274
 61 H    -0.00516    0.01437   -0.00396
 62 H     0.00248    0.01600    0.00026
 63 H    -0.01119    0.02846    0.00091
 64 H    -0.05554    0.05816   -0.02936
 65 O    -0.01757    0.00362   -0.00526
 66 O     0.00711    0.00433    0.01997
 67 O    -0.00534    0.01057    0.00566
 68 O     0.01081   -0.00898    0.00819
 69 O    -0.01022   -0.00714   -0.00720
 70 O    -0.00592    0.01995   -0.00614
 71 O    -0.00091    0.01376   -0.01381
 72 O    -0.00824   -0.10452    0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167832    1.486880   14.199723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449654    3.707822   14.192240    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738343    1.487209   14.202798    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025773    3.707685   14.197836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310052    4.449266   16.312827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023958    2.231701   16.325941    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737883    4.453776   16.277210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455743    2.231315   16.312088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736156    5.939836   14.196608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024551    8.164272   14.202013    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307361    5.934779   14.206820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590115    8.163045   14.201664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597582    6.680875   16.307190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308907    8.912386   16.315665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022270    6.683724   16.301463    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305632    1.484744   14.202728    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590886    3.709142   14.197094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167137    4.453453   16.292775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593975    2.228654   16.308007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167323    5.937873   14.198283    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451933    8.164016   14.196685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738233    8.908472   16.300700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451102    6.683266   16.305180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168634    8.909432   16.297497    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160831    1.278835   20.065350    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110845    2.150084   18.982383    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869074    2.109181   20.672335    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837235    4.159993   19.754401    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942059    3.883161   18.628642    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612037    3.599852   20.046240    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944929    4.673786   18.957093    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433915    1.261087   20.630806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.425260    2.932114   20.446951    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420821    5.925734   20.742367    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722983    6.650671   20.937094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803770    8.854432   20.045563    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995593    8.902142   18.996072    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645072    7.989011   20.406562    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006256    8.650982   18.978990    ( 0.0000,  0.0000,  0.0000)
  63 H      4.650241    5.687976   20.294467    ( 0.0000,  0.0000,  0.0000)
  64 H      4.546204    7.250654   20.509623    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297728    2.133718   19.966199    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841174    4.042726   19.616754    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102135    8.838070   19.954966    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879004    2.140834   21.008606    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010833    6.780491   21.054882    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826420    8.885913   19.980453    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136699    4.452482   19.911861    ( 0.0000,  0.0000,  0.0000)
  72 O      5.013710    6.433208   20.837734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:35  -4.43   +inf  -266.933715    3             
iter:   2  01:34:38  -5.68  -3.79  -266.933424    3             
iter:   3  01:35:41  -6.37  -3.87  -266.933409    2             
iter:   4  01:36:44  -5.96  -3.95  -266.933196    3             
iter:   5  01:37:47  -6.28  -4.05  -266.933054    2             
iter:   6  01:38:50  -6.82  -4.20  -266.933057    2             
iter:   7  01:39:53  -6.40  -4.39  -266.933177    2             
iter:   8  01:40:57  -7.24  -4.45  -266.933145    2             
iter:   9  01:42:00  -7.07  -4.58  -266.933094    2             
iter:  10  01:43:03  -7.96  -4.91  -266.933101    2             

Converged after 10 iterations.

Dipole moment: (28.334317, 9.353485, 0.090035) |e|*Ang

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

Kinetic:       -620.040416
Potential:     +464.631945
External:        +0.000000
XC:            -122.161643
Entropy (-ST):   -0.553152
Local:          +10.913589
--------------------------
Free energy:   -267.209677
Extrapolated:  -266.933101

Fermi level: -2.24697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48835    0.22947
  0   295     -2.45933    0.22329
  0   296     -2.43462    0.21680
  0   297     -2.28519    0.14860

  1   294     -2.54650    0.23809
  1   295     -2.52914    0.23596
  1   296     -2.48525    0.22888
  1   297     -2.38241    0.19871


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00131    0.04249
  1 Cu    0.00322    0.00101    0.04175
  2 Cu    0.00016   -0.00163    0.04330
  3 Cu    0.00097    0.00219    0.04466
  4 Cu    0.00701   -0.00021   -0.01916
  5 Cu    0.00533    0.00771   -0.00930
  6 Cu    0.00371   -0.00220   -0.01802
  7 Cu    0.00151    0.00228    0.00081
  8 Cu   -0.00137   -0.00193    0.00100
  9 Cu   -0.00086   -0.00134   -0.00100
 10 Cu   -0.00077   -0.00131   -0.00129
 11 Cu   -0.00016   -0.00086   -0.00111
 12 Cu   -0.00144   -0.00240   -0.00089
 13 Cu    0.00018   -0.00281   -0.00456
 14 Cu   -0.00067   -0.00188    0.00150
 15 Cu   -0.00077   -0.00247   -0.00208
 16 Cu    0.00098    0.00051    0.04494
 17 Cu    0.00235    0.00101    0.03824
 18 Cu    0.00031    0.00279    0.04097
 19 Cu   -0.00134    0.00196    0.04305
 20 Cu    0.00163   -0.00449    0.00200
 21 Cu    0.00872    0.00836   -0.00194
 22 Cu   -0.00419    0.01054   -0.00174
 23 Cu   -0.00054   -0.00031   -0.00076
 24 Cu   -0.00032   -0.00059    0.00174
 25 Cu    0.00003   -0.00059    0.00071
 26 Cu   -0.00031   -0.00130    0.00317
 27 Cu   -0.00075   -0.00274    0.00006
 28 Cu   -0.00023   -0.00180    0.00114
 29 Cu   -0.00112   -0.00250   -0.00080
 30 Cu    0.00040    0.00121    0.04594
 31 Cu   -0.00282    0.00099    0.04237
 32 Cu    0.00174    0.00184    0.00216
 33 Cu   -0.00317    0.00015   -0.03165
 34 Cu    0.00096   -0.00188    0.00029
 35 Cu   -0.00058   -0.00173    0.00077
 36 Cu   -0.00056   -0.00209   -0.00064
 37 Cu   -0.00087   -0.00202    0.00099
 38 Cu   -0.00001    0.00416    0.04250
 39 Cu   -0.00005    0.00129    0.04570
 40 Cu   -0.00357    0.00608   -0.00765
 41 Cu    0.00975    0.00886   -0.01209
 42 Cu    0.00277    0.00712   -0.01726
 43 Cu   -0.00124   -0.00051    0.00083
 44 Cu   -0.00095   -0.00048    0.00201
 45 Cu   -0.00117    0.00002    0.00088
 46 Cu   -0.00073   -0.00196   -0.00029
 47 Cu   -0.00088   -0.00173    0.00123
 48 H    -0.00960    0.00650   -0.00373
 49 H    -0.00575    0.00396   -0.00594
 50 H     0.01142   -0.00567   -0.00828
 51 H    -0.00480   -0.00780    0.00754
 52 H     0.01046    0.01185    0.03432
 53 H     0.00107    0.01262   -0.00515
 54 H    -0.00960    0.00273   -0.01459
 55 H     0.00626   -0.00632    0.00156
 56 H     0.01055   -0.01801    0.02325
 57 H    -0.01369   -0.00577   -0.01576
 58 H    -0.02254    0.00143   -0.00271
 59 H    -0.00968    0.01520    0.00108
 60 H    -0.00633    0.01726   -0.00829
 61 H    -0.00554    0.01294   -0.00277
 62 H     0.00327    0.01555    0.00672
 63 H    -0.04176   -0.03942   -0.04725
 64 H     0.01496   -0.06381    0.02140
 65 O    -0.01366    0.00068   -0.00659
 66 O     0.00559   -0.00135    0.02019
 67 O    -0.00569    0.00848   -0.00299
 68 O     0.00330   -0.01694    0.01363
 69 O    -0.02176    0.02479    0.00391
 70 O     0.01091    0.01383    0.00071
 71 O    -0.00607    0.00383   -0.01603
 72 O    -0.04896    0.11282   -0.00566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167550    1.486745   14.199739    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449314    3.707744   14.191712    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738155    1.487159   14.202669    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025715    3.707622   14.197270    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309676    4.449166   16.312581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023598    2.231758   16.325700    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737494    4.453809   16.275880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455501    2.231429   16.312014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735960    5.940125   14.196149    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024402    8.164427   14.202073    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307201    5.934799   14.206799    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589946    8.162969   14.201815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597275    6.680809   16.307353    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308551    8.912486   16.315942    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021853    6.683743   16.301235    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305580    1.484596   14.202708    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590699    3.708990   14.197034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166912    4.453360   16.292532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593675    2.228637   16.308275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167109    5.937898   14.198264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451714    8.164172   14.196775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737930    8.908644   16.301079    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450872    6.683255   16.305035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168399    8.909523   16.297825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160266    1.279394   20.064849    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110101    2.150497   18.981819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870222    2.108873   20.671044    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838417    4.159994   19.747567    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941250    3.880460   18.620893    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612728    3.601331   20.045432    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943186    4.674808   18.955473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434490    1.260916   20.631063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.426983    2.930948   20.444269    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415786    5.926070   20.741591    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716622    6.649209   20.936432    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803637    8.855443   20.046179    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994735    8.904102   18.995809    ( 0.0000,  0.0000,  0.0000)
  61 H      0.642613    7.990505   20.405895    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006294    8.652391   18.979436    ( 0.0000,  0.0000,  0.0000)
  63 H      4.644119    5.685175   20.287216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.541528    7.247014   20.509001    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297215    2.134184   19.965507    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842247    4.041615   19.608957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101508    8.838356   19.955350    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879753    2.140849   21.007801    ( 0.0000,  0.0000,  0.0000)
  69 O      0.004435    6.781082   21.054151    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826690    8.886380   19.980513    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137012    4.453651   19.909708    ( 0.0000,  0.0000,  0.0000)
  72 O      5.004236    6.432225   20.837384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:48  -4.36   +inf  -266.934363    3             
iter:   2  01:46:51  -5.64  -3.74  -266.933964    3             
iter:   3  01:47:54  -6.12  -3.83  -266.933978    3             
iter:   4  01:48:57  -5.70  -3.85  -266.933686    3             
iter:   5  01:50:00  -5.98  -3.91  -266.933402    2             
iter:   6  01:51:03  -6.56  -4.13  -266.933395    2             
iter:   7  01:52:06  -6.31  -4.33  -266.933506    2             
iter:   8  01:53:09  -7.12  -4.44  -266.933503    2             
iter:   9  01:54:12  -6.77  -4.48  -266.933443    2             
iter:  10  01:55:15  -7.79  -4.78  -266.933458    2             

Converged after 10 iterations.

Dipole moment: (28.771405, 9.212632, 0.087035) |e|*Ang

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

Kinetic:       -620.096163
Potential:     +464.676606
External:        +0.000000
XC:            -122.145524
Entropy (-ST):   -0.553082
Local:          +10.908165
--------------------------
Free energy:   -267.209999
Extrapolated:  -266.933458

Fermi level: -2.24921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49046    0.22944
  0   295     -2.46160    0.22330
  0   296     -2.43686    0.21680
  0   297     -2.28746    0.14862

  1   294     -2.54883    0.23810
  1   295     -2.53148    0.23597
  1   296     -2.48754    0.22889
  1   297     -2.38447    0.19864


No gap

Forces in eV/Ang:
  0 Cu    0.00062   -0.00131    0.04279
  1 Cu    0.00326    0.00100    0.04205
  2 Cu    0.00008   -0.00167    0.04365
  3 Cu    0.00091    0.00218    0.04493
  4 Cu    0.00688   -0.00059   -0.02002
  5 Cu    0.00492    0.00760   -0.00891
  6 Cu    0.00411   -0.00259   -0.01827
  7 Cu    0.00166    0.00218    0.00115
  8 Cu   -0.00117   -0.00169    0.00139
  9 Cu   -0.00062   -0.00129    0.00023
 10 Cu   -0.00063   -0.00130   -0.00067
 11 Cu   -0.00015   -0.00079    0.00022
 12 Cu   -0.00069   -0.00188   -0.00066
 13 Cu    0.00095   -0.00379   -0.00368
 14 Cu   -0.00049   -0.00140    0.00292
 15 Cu   -0.00138   -0.00334   -0.00092
 16 Cu    0.00108    0.00055    0.04519
 17 Cu    0.00236    0.00104    0.03854
 18 Cu    0.00030    0.00279    0.04111
 19 Cu   -0.00123    0.00200    0.04328
 20 Cu    0.00169   -0.00433    0.00293
 21 Cu    0.00906    0.00871   -0.00244
 22 Cu   -0.00433    0.01055   -0.00108
 23 Cu   -0.00040   -0.00084    0.00025
 24 Cu   -0.00016   -0.00091    0.00223
 25 Cu    0.00027   -0.00044    0.00068
 26 Cu   -0.00029   -0.00117    0.00355
 27 Cu   -0.00073   -0.00127    0.00085
 28 Cu    0.00074   -0.00260    0.00271
 29 Cu   -0.00010   -0.00107    0.00031
 30 Cu    0.00052    0.00117    0.04628
 31 Cu   -0.00279    0.00095    0.04267
 32 Cu    0.00166    0.00145    0.00274
 33 Cu   -0.00386   -0.00028   -0.03193
 34 Cu    0.00078   -0.00157    0.00075
 35 Cu   -0.00056   -0.00135    0.00079
 36 Cu   -0.00105   -0.00177   -0.00024
 37 Cu   -0.00060   -0.00312    0.00160
 38 Cu   -0.00010    0.00419    0.04262
 39 Cu   -0.00018    0.00133    0.04593
 40 Cu   -0.00387    0.00624   -0.00673
 41 Cu    0.00960    0.00958   -0.01195
 42 Cu    0.00219    0.00745   -0.01778
 43 Cu   -0.00134   -0.00037    0.00092
 44 Cu   -0.00092   -0.00091    0.00231
 45 Cu   -0.00087   -0.00096    0.00179
 46 Cu   -0.00128   -0.00072    0.00092
 47 Cu   -0.00180   -0.00227    0.00266
 48 H    -0.00900    0.00553   -0.00302
 49 H    -0.00573    0.00379   -0.00969
 50 H     0.00617   -0.00612   -0.00511
 51 H     0.00367   -0.00940    0.00870
 52 H     0.01481    0.00962    0.03106
 53 H    -0.00114    0.00854   -0.00600
 54 H    -0.01088    0.00461   -0.02005
 55 H     0.00230   -0.01314   -0.00316
 56 H     0.01165   -0.02539    0.02777
 57 H    -0.02564    0.02229   -0.00533
 58 H    -0.01553    0.00746   -0.00139
 59 H     0.00908    0.01500    0.00098
 60 H    -0.00631    0.01693   -0.00175
 61 H    -0.00824    0.01115   -0.00209
 62 H     0.00183    0.01086   -0.00571
 63 H     0.01551    0.08255    0.04317
 64 H    -0.06744    0.07673   -0.03749
 65 O    -0.01285    0.00094   -0.00048
 66 O    -0.01657    0.00856    0.04735
 67 O    -0.00374    0.01557    0.01013
 68 O     0.00821    0.00470    0.00716
 69 O    -0.00906   -0.02287   -0.01135
 70 O    -0.01815    0.02342   -0.00948
 71 O    -0.00299    0.00825   -0.01240
 72 O    -0.00818   -0.18894   -0.03292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167227    1.486607   14.199833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448946    3.707664   14.191189    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737931    1.487124   14.202528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025637    3.707574   14.196716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309278    4.449108   16.312233    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023211    2.231811   16.325467    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737068    4.453843   16.274752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455180    2.231518   16.311968    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735740    5.940383   14.195727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024232    8.164598   14.202206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307042    5.934852   14.206779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589749    8.162907   14.202107    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596919    6.680820   16.307503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308192    8.912600   16.316293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021422    6.683827   16.300948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305513    1.484458   14.202765    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590474    3.708821   14.196982    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166607    4.453304   16.292205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593321    2.228584   16.308566    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166824    5.937962   14.198255    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451448    8.164345   14.196940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737569    8.908881   16.301477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450571    6.683310   16.304847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168067    8.909624   16.298212    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159871    1.280060   20.064281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109414    2.150900   18.981124    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871371    2.108651   20.670006    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839951    4.159138   19.740015    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940859    3.876853   18.612534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613951    3.603042   20.044412    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940752    4.676328   18.953275    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435286    1.260506   20.631487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428630    2.929530   20.440620    ( 0.0000,  0.0000,  0.0000)
  57 H      0.409587    5.927177   20.740983    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709426    6.647709   20.935787    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803994    8.856312   20.046890    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993683    8.906150   18.995643    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639623    7.991981   20.405202    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006291    8.653578   18.979609    ( 0.0000,  0.0000,  0.0000)
  63 H      4.638959    5.685923   20.281792    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533614    7.246555   20.506722    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296891    2.134648   19.964982    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842606    4.040196   19.601615    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100720    8.838683   19.956172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880542    2.141745   21.006727    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002501    6.780314   21.052961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826143    8.887133   19.980270    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137702    4.455134   19.907040    ( 0.0000,  0.0000,  0.0000)
  72 O      4.994409    6.421755   20.835485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:00  -4.16   +inf  -266.934634    3             
iter:   2  01:59:03  -5.39  -3.59  -266.933683    3             
iter:   3  02:00:06  -5.86  -3.69  -266.933579    3             
iter:   4  02:01:09  -5.64  -3.76  -266.933063    3             
iter:   5  02:02:12  -5.61  -3.81  -266.932573    3             
iter:   6  02:03:15  -6.26  -4.02  -266.932555    3             
iter:   7  02:04:18  -6.14  -4.22  -266.932667    3             
iter:   8  02:05:21  -6.87  -4.35  -266.932702    2             
iter:   9  02:06:24  -6.37  -4.31  -266.932604    2             
iter:  10  02:07:27  -7.33  -4.58  -266.932632    2             
iter:  11  02:08:30  -7.30  -4.67  -266.932582    2             
iter:  12  02:09:33  -7.62  -4.83  -266.932592    2             

Converged after 12 iterations.

Dipole moment: (29.252795, 9.047464, 0.085215) |e|*Ang

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

Kinetic:       -619.924178
Potential:     +464.527445
External:        +0.000000
XC:            -122.168604
Entropy (-ST):   -0.553081
Local:          +10.909285
--------------------------
Free energy:   -267.209133
Extrapolated:  -266.932592

Fermi level: -2.25092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49211    0.22943
  0   295     -2.46336    0.22331
  0   296     -2.43859    0.21681
  0   297     -2.28924    0.14866

  1   294     -2.55065    0.23811
  1   295     -2.53325    0.23598
  1   296     -2.48931    0.22890
  1   297     -2.38598    0.19856


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00116    0.04247
  1 Cu    0.00253    0.00131    0.04192
  2 Cu    0.00078   -0.00156    0.04311
  3 Cu    0.00162    0.00248    0.04482
  4 Cu    0.00662   -0.00018   -0.02176
  5 Cu    0.00554    0.00823   -0.00987
  6 Cu    0.00326   -0.00251   -0.01968
  7 Cu    0.00068    0.00280    0.00010
  8 Cu    0.00052   -0.00010    0.00119
  9 Cu    0.00106   -0.00101    0.00170
 10 Cu   -0.00072    0.00014   -0.00029
 11 Cu   -0.00203   -0.00058    0.00171
 12 Cu   -0.00125   -0.00135   -0.00000
 13 Cu    0.00014   -0.00220   -0.00488
 14 Cu    0.00033   -0.00104    0.00363
 15 Cu   -0.00051   -0.00265   -0.00284
 16 Cu    0.00039    0.00043    0.04504
 17 Cu    0.00241    0.00073    0.03800
 18 Cu    0.00027    0.00265    0.04132
 19 Cu   -0.00194    0.00169    0.04297
 20 Cu    0.00061   -0.00462    0.00227
 21 Cu    0.00797    0.00837   -0.00399
 22 Cu   -0.00439    0.00984   -0.00167
 23 Cu   -0.00060   -0.00275    0.00099
 24 Cu   -0.00147   -0.00124    0.00156
 25 Cu   -0.00114   -0.00170    0.00047
 26 Cu   -0.00027   -0.00093    0.00250
 27 Cu   -0.00084   -0.00340   -0.00000
 28 Cu   -0.00015   -0.00279   -0.00024
 29 Cu   -0.00057   -0.00298    0.00005
 30 Cu   -0.00013    0.00127    0.04572
 31 Cu   -0.00275    0.00122    0.04231
 32 Cu    0.00158    0.00172    0.00188
 33 Cu   -0.00325   -0.00018   -0.03324
 34 Cu   -0.00087   -0.00005    0.00045
 35 Cu   -0.00034   -0.00092    0.00071
 36 Cu   -0.00121   -0.00147   -0.00125
 37 Cu   -0.00055   -0.00117   -0.00120
 38 Cu    0.00064    0.00406    0.04240
 39 Cu    0.00049    0.00105    0.04579
 40 Cu   -0.00302    0.00590   -0.00733
 41 Cu    0.00939    0.00967   -0.01305
 42 Cu    0.00287    0.00704   -0.01920
 43 Cu    0.00035   -0.00172    0.00063
 44 Cu    0.00038   -0.00139    0.00159
 45 Cu   -0.00129   -0.00119   -0.00135
 46 Cu   -0.00059   -0.00164    0.00034
 47 Cu   -0.00041   -0.00230    0.00017
 48 H    -0.00721    0.00296   -0.00093
 49 H    -0.00305    0.00438   -0.00078
 50 H     0.00443   -0.00211   -0.00328
 51 H    -0.02507   -0.00621    0.01911
 52 H     0.01238    0.01759    0.08110
 53 H    -0.00280    0.00759   -0.00748
 54 H    -0.00732    0.00159   -0.01159
 55 H     0.00750    0.00603    0.00262
 56 H     0.00348   -0.01389    0.02666
 57 H    -0.00259   -0.02659   -0.02199
 58 H     0.00609    0.00007   -0.00151
 59 H    -0.01591    0.01249    0.00286
 60 H    -0.00464    0.01450   -0.01004
 61 H    -0.00694    0.00882   -0.00045
 62 H     0.00270    0.01105    0.00783
 63 H    -0.10454   -0.17899   -0.14739
 64 H     0.07479   -0.17254    0.06418
 65 O    -0.01618    0.00463   -0.00790
 66 O     0.01609   -0.00678    0.01158
 67 O    -0.00396    0.00986   -0.00744
 68 O     0.00619   -0.01809    0.00542
 69 O    -0.03545    0.03452    0.00828
 70 O     0.01162    0.01123    0.00493
 71 O    -0.01247    0.00847   -0.02424
 72 O    -0.01478    0.36789    0.07280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166945    1.486554   14.199999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448631    3.707600   14.190753    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737666    1.487184   14.202397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025441    3.707557   14.196262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308827    4.449138   16.311808    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022743    2.231956   16.325205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736641    4.453908   16.273887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454814    2.231624   16.311862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735484    5.940511   14.195387    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023969    8.164772   14.202377    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306815    5.934888   14.206745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589522    8.162882   14.202490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596502    6.680820   16.307592    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307779    8.912731   16.316575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020954    6.683896   16.300582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305341    1.484417   14.202893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590219    3.708665   14.196932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166205    4.453318   16.291734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592905    2.228603   16.308740    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166545    5.938008   14.198237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451196    8.164515   14.197146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737122    8.909181   16.301732    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450223    6.683400   16.304580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167698    8.909741   16.298532    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159799    1.280693   20.063766    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108958    2.151306   18.980779    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872400    2.108758   20.669374    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840460    4.157468   19.732102    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940782    3.872552   18.605786    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615718    3.604925   20.043103    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937777    4.678249   18.950942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436582    1.260822   20.632400    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429738    2.928482   20.435672    ( 0.0000,  0.0000,  0.0000)
  57 H      0.403339    5.926630   20.739778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.702441    6.645752   20.935165    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803635    8.856823   20.047798    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992527    8.908100   18.995193    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636140    7.993254   20.404570    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006275    8.654459   18.980166    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628900    5.677402   20.268848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529370    7.237042   20.507757    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296683    2.135290   19.964291    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843856    4.037592   19.592775    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099755    8.838694   19.956575    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881232    2.142488   21.005223    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011290    6.780925   21.052274    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826228    8.887495   19.980433    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138391    4.456940   19.903259    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983919    6.428885   20.837197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:13  -3.94   +inf  -266.930823    3             
iter:   2  02:12:16  -5.31  -3.56  -266.929965    3             
iter:   3  02:13:19  -5.12  -3.63  -266.931241    3             
iter:   4  02:14:22  -4.76  -3.37  -266.926989    3             
iter:   5  02:15:25  -5.90  -3.77  -266.926460    3             
iter:   6  02:16:28  -6.16  -4.02  -266.926474    3             
iter:   7  02:17:31  -6.29  -4.27  -266.926632    2             
iter:   8  02:18:34  -6.66  -4.26  -266.926603    2             
iter:   9  02:19:37  -6.75  -4.34  -266.926509    2             
iter:  10  02:20:40  -7.06  -4.61  -266.926464    2             
iter:  11  02:21:43  -7.10  -4.71  -266.926504    2             
iter:  12  02:22:46  -7.80  -4.83  -266.926491    2             

Converged after 12 iterations.

Dipole moment: (29.863399, 8.929755, 0.082368) |e|*Ang

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

Kinetic:       -620.065352
Potential:     +464.638338
External:        +0.000000
XC:            -122.130170
Entropy (-ST):   -0.553028
Local:          +10.907207
--------------------------
Free energy:   -267.203005
Extrapolated:  -266.926491

Fermi level: -2.25331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49434    0.22940
  0   295     -2.46580    0.22332
  0   296     -2.44104    0.21682
  0   297     -2.29163    0.14866

  1   294     -2.55310    0.23812
  1   295     -2.53566    0.23598
  1   296     -2.49172    0.22890
  1   297     -2.38812    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00131    0.04197
  1 Cu    0.00345    0.00142    0.04126
  2 Cu   -0.00012   -0.00173    0.04279
  3 Cu    0.00073    0.00254    0.04407
  4 Cu    0.00651   -0.00055   -0.02348
  5 Cu    0.00407    0.00788   -0.00972
  6 Cu    0.00452   -0.00294   -0.02070
  7 Cu    0.00184    0.00247    0.00011
  8 Cu   -0.00060   -0.00080    0.00078
  9 Cu   -0.00010   -0.00095    0.00231
 10 Cu   -0.00043   -0.00090    0.00026
 11 Cu   -0.00050   -0.00062    0.00233
 12 Cu    0.00069   -0.00251   -0.00517
 13 Cu    0.00138   -0.00392   -0.00581
 14 Cu   -0.00042   -0.00257   -0.00155
 15 Cu   -0.00131   -0.00335   -0.00342
 16 Cu    0.00133    0.00061    0.04444
 17 Cu    0.00238    0.00055    0.03765
 18 Cu    0.00035    0.00279    0.04026
 19 Cu   -0.00098    0.00158    0.04236
 20 Cu    0.00170   -0.00427    0.00286
 21 Cu    0.00930    0.00893   -0.00542
 22 Cu   -0.00464    0.01010   -0.00216
 23 Cu   -0.00044   -0.00193    0.00134
 24 Cu    0.00004   -0.00127    0.00156
 25 Cu    0.00025   -0.00089    0.00004
 26 Cu   -0.00040   -0.00062    0.00163
 27 Cu   -0.00020   -0.00077   -0.00399
 28 Cu    0.00139   -0.00294   -0.00097
 29 Cu    0.00126    0.00043   -0.00406
 30 Cu    0.00077    0.00110    0.04539
 31 Cu   -0.00278    0.00135    0.04190
 32 Cu    0.00140    0.00121    0.00253
 33 Cu   -0.00498   -0.00069   -0.03431
 34 Cu    0.00009   -0.00080    0.00023
 35 Cu   -0.00045   -0.00047    0.00002
 36 Cu   -0.00205   -0.00194   -0.00456
 37 Cu   -0.00050   -0.00306   -0.00326
 38 Cu   -0.00036    0.00426    0.04155
 39 Cu   -0.00043    0.00095    0.04513
 40 Cu   -0.00451    0.00625   -0.00677
 41 Cu    0.00927    0.01037   -0.01314
 42 Cu    0.00126    0.00756   -0.02068
 43 Cu   -0.00093   -0.00094    0.00013
 44 Cu   -0.00077   -0.00153    0.00122
 45 Cu   -0.00053   -0.00171   -0.00398
 46 Cu   -0.00275    0.00043   -0.00358
 47 Cu   -0.00240   -0.00259   -0.00148
 48 H    -0.01011    0.00358   -0.00077
 49 H    -0.00454    0.00347   -0.01186
 50 H     0.00614   -0.00313   -0.00530
 51 H    -0.00062   -0.00593    0.01726
 52 H     0.02434    0.00546    0.00194
 53 H    -0.00854    0.00080   -0.01107
 54 H    -0.01113    0.00567   -0.03779
 55 H    -0.00617   -0.01879   -0.01044
 56 H     0.01390   -0.03262    0.04207
 57 H    -0.03436    0.05342    0.00762
 58 H    -0.04640    0.01449   -0.00578
 59 H     0.01526    0.01455    0.00095
 60 H    -0.00711    0.01296    0.01380
 61 H    -0.00747    0.01586   -0.00327
 62 H     0.00044    0.00627   -0.00660
 63 H     0.17937    0.41262    0.31314
 64 H    -0.22996    0.39723   -0.15836
 65 O    -0.00673    0.00010    0.00520
 66 O    -0.03688    0.02882    0.12492
 67 O    -0.01180    0.00765    0.01104
 68 O     0.00439    0.01235    0.00666
 69 O     0.07809   -0.05626   -0.02009
 70 O    -0.02277    0.03277   -0.01968
 71 O    -0.00064    0.00286   -0.00452
 72 O     0.02171   -0.85347   -0.18017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166942    1.486563   14.200010    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448629    3.707604   14.190778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737660    1.487192   14.202405    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025433    3.707563   14.196290    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308835    4.449143   16.311744    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022739    2.231956   16.325191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736633    4.453899   16.273889    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454797    2.231619   16.311845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735479    5.940493   14.195408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023965    8.164771   14.202385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306815    5.934892   14.206738    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589515    8.162894   14.202500    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596497    6.680843   16.307541    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307784    8.912731   16.316555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020966    6.683926   16.300528    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305330    1.484428   14.202905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590212    3.708673   14.196926    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166177    4.453327   16.291675    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592893    2.228598   16.308696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166534    5.938013   14.198230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451188    8.164512   14.197151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737113    8.909186   16.301677    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450192    6.683426   16.304529    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167670    8.909740   16.298503    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159829    1.280693   20.063781    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108989    2.151299   18.980738    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872393    2.108811   20.669434    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840498    4.157307   19.732022    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940970    3.872306   18.605344    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615766    3.604891   20.043010    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937641    4.678367   18.950660    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436546    1.260718   20.632367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429738    2.928363   20.435580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.403026    5.927086   20.739950    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701977    6.645805   20.935128    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803800    8.856778   20.047816    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992483    8.908069   18.995368    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636043    7.993283   20.404554    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006251    8.654353   18.980099    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630725    5.681384   20.271896    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527111    7.240854   20.506227    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296795    2.135282   19.964388    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843514    4.037709   19.593608    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099643    8.838613   19.956673    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881195    2.142750   21.005153    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010532    6.780307   21.052097    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826015    8.887633   19.980272    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138509    4.456945   19.903235    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984159    6.420376   20.835426    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:26  -4.57   +inf  -266.935511    3             
iter:   2  02:25:29  -5.69  -3.67  -266.934863    3             
iter:   3  02:26:32  -5.89  -3.76  -266.934833    2             
iter:   4  02:27:35  -5.07  -3.74  -266.933881    3             
iter:   5  02:28:38  -5.95  -4.00  -266.933388    3             
iter:   6  02:29:42  -6.23  -4.38  -266.933412    2             
iter:   7  02:30:45  -6.87  -4.61  -266.933444    2             
iter:   8  02:31:48  -7.21  -4.63  -266.933454    2             
iter:   9  02:32:51  -6.93  -4.62  -266.933405    2             
iter:  10  02:33:54  -8.04  -4.82  -266.933418    2             

Converged after 10 iterations.

Dipole moment: (29.813289, 8.931131, 0.082322) |e|*Ang

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

Kinetic:       -620.122663
Potential:     +464.688269
External:        +0.000000
XC:            -122.132321
Entropy (-ST):   -0.553009
Local:          +10.909801
--------------------------
Free energy:   -267.209922
Extrapolated:  -266.933418

Fermi level: -2.25325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49420    0.22939
  0   295     -2.46569    0.22331
  0   296     -2.44089    0.21680
  0   297     -2.29152    0.14863

  1   294     -2.55303    0.23812
  1   295     -2.53568    0.23599
  1   296     -2.49165    0.22890
  1   297     -2.38804    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00138    0.04235
  1 Cu    0.00341    0.00169    0.04142
  2 Cu   -0.00002   -0.00181    0.04322
  3 Cu    0.00078    0.00281    0.04431
  4 Cu    0.00645   -0.00065   -0.02335
  5 Cu    0.00399    0.00775   -0.00921
  6 Cu    0.00459   -0.00310   -0.02055
  7 Cu    0.00192    0.00233    0.00065
  8 Cu   -0.00052   -0.00112    0.00169
  9 Cu   -0.00019   -0.00141    0.00389
 10 Cu   -0.00053   -0.00120    0.00126
 11 Cu   -0.00052   -0.00109    0.00410
 12 Cu    0.00049   -0.00064    0.00234
 13 Cu    0.00264   -0.00276   -0.00506
 14 Cu    0.00171    0.00039    0.00340
 15 Cu   -0.00231   -0.00424   -0.00394
 16 Cu    0.00126    0.00066    0.04439
 17 Cu    0.00237    0.00028    0.03790
 18 Cu    0.00037    0.00289    0.04030
 19 Cu   -0.00104    0.00132    0.04248
 20 Cu    0.00179   -0.00406    0.00313
 21 Cu    0.00934    0.00902   -0.00571
 22 Cu   -0.00457    0.01021   -0.00221
 23 Cu   -0.00049   -0.00171    0.00305
 24 Cu   -0.00001   -0.00079    0.00188
 25 Cu    0.00020   -0.00072    0.00150
 26 Cu   -0.00029   -0.00015    0.00191
 27 Cu   -0.00104   -0.00331    0.00113
 28 Cu    0.00120   -0.00343   -0.00080
 29 Cu    0.00131   -0.00277    0.00148
 30 Cu    0.00068    0.00102    0.04582
 31 Cu   -0.00279    0.00164    0.04214
 32 Cu    0.00138    0.00107    0.00317
 33 Cu   -0.00498   -0.00078   -0.03400
 34 Cu    0.00014   -0.00112    0.00102
 35 Cu   -0.00031   -0.00099    0.00160
 36 Cu   -0.00390   -0.00069   -0.00030
 37 Cu   -0.00072   -0.00115   -0.00132
 38 Cu   -0.00032    0.00429    0.04165
 39 Cu   -0.00036    0.00074    0.04534
 40 Cu   -0.00458    0.00639   -0.00644
 41 Cu    0.00922    0.01053   -0.01296
 42 Cu    0.00110    0.00764   -0.02076
 43 Cu   -0.00081   -0.00077    0.00139
 44 Cu   -0.00078   -0.00101    0.00181
 45 Cu   -0.00138   -0.00263   -0.00284
 46 Cu   -0.00191   -0.00038    0.00091
 47 Cu   -0.00127   -0.00283   -0.00009
 48 H    -0.00971    0.00427   -0.00052
 49 H    -0.00344    0.00466   -0.00578
 50 H     0.00615   -0.00039   -0.00558
 51 H    -0.01288   -0.00485    0.02144
 52 H     0.01785    0.01457    0.05739
 53 H    -0.00737    0.00440   -0.01150
 54 H    -0.00822    0.00215   -0.02397
 55 H     0.00042   -0.00297   -0.00445
 56 H     0.00646   -0.01797    0.03528
 57 H    -0.01113    0.00224   -0.01134
 58 H    -0.00340    0.00673   -0.00271
 59 H    -0.00215    0.01321    0.00156
 60 H    -0.00487    0.01267   -0.00272
 61 H    -0.00644    0.01056   -0.00171
 62 H     0.00066    0.00697   -0.00189
 63 H     0.00774    0.04032    0.03037
 64 H    -0.01230    0.00396    0.00050
 65 O    -0.01033    0.00357   -0.00127
 66 O    -0.01370    0.00790    0.06223
 67 O    -0.00678    0.00905    0.00071
 68 O     0.00505   -0.00632    0.00927
 69 O     0.00744   -0.00704   -0.00490
 70 O    -0.00760    0.01796   -0.00206
 71 O    -0.01431    0.00277   -0.01673
 72 O    -0.01997   -0.04206   -0.03641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166936    1.486584   14.200046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448626    3.707609   14.190858    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737646    1.487210   14.202437    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025414    3.707572   14.196380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308852    4.449188   16.311697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022742    2.231981   16.325176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736644    4.453924   16.273965    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454745    2.231602   16.311801    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735466    5.940456   14.195480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023956    8.164779   14.202406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306814    5.934908   14.206740    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589498    8.162930   14.202524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596471    6.680866   16.307492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307790    8.912731   16.316509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020993    6.683957   16.300478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305301    1.484454   14.202946    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590197    3.708686   14.196932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166084    4.453371   16.291595    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592861    2.228618   16.308620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166509    5.938028   14.198231    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164516   14.197168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737078    8.909190   16.301564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450131    6.683482   16.304468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167622    8.909740   16.298452    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159932    1.280696   20.063823    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109092    2.151289   18.980744    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872363    2.108988   20.669592    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840425    4.156931   19.731843    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941304    3.871802   18.604997    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615922    3.604856   20.042793    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937362    4.678603   18.950217    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436561    1.260712   20.632387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429605    2.928337   20.435167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402631    5.927415   20.740104    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701502    6.645800   20.935089    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803942    8.856616   20.047869    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992419    8.907959   18.995553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635827    7.993250   20.404543    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006193    8.654083   18.980011    ( 0.0000,  0.0000,  0.0000)
  63 H      4.632569    5.685396   20.275001    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524915    7.244178   20.504904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297041    2.135309   19.964530    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843050    4.037653   19.594577    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099456    8.838411   19.956754    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881103    2.143127   21.004997    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009762    6.779548   21.051902    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825738    8.887707   19.980149    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138618    4.456950   19.903015    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984141    6.411963   20.833333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -4.61   +inf  -266.929933    3             
iter:   2  02:37:01  -5.97  -3.79  -266.929664    2             
iter:   3  02:38:04  -5.63  -3.87  -266.929667    3             
iter:   4  02:39:07  -5.12  -3.63  -266.928770    3             
iter:   5  02:40:10  -5.89  -4.04  -266.928254    3             
iter:   6  02:41:13  -6.27  -4.47  -266.928263    2             
iter:   7  02:42:15  -6.99  -4.61  -266.928288    2             
iter:   8  02:43:18  -7.49  -4.68  -266.928276    2             

Converged after 8 iterations.

Dipole moment: (29.766812, 8.951492, 0.083345) |e|*Ang

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

Kinetic:       -619.926279
Potential:     +464.532934
External:        +0.000000
XC:            -122.171014
Entropy (-ST):   -0.553006
Local:          +10.912585
--------------------------
Free energy:   -267.204779
Extrapolated:  -266.928276

Fermi level: -2.25242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49346    0.22940
  0   295     -2.46482    0.22330
  0   296     -2.44001    0.21678
  0   297     -2.29065    0.14860

  1   294     -2.55213    0.23811
  1   295     -2.53479    0.23599
  1   296     -2.49076    0.22889
  1   297     -2.38724    0.19846


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00076    0.04393
  1 Cu    0.00257    0.00023    0.04272
  2 Cu    0.00081   -0.00119    0.04447
  3 Cu    0.00152    0.00140    0.04564
  4 Cu    0.00633   -0.00223   -0.02293
  5 Cu    0.00499    0.00767   -0.00943
  6 Cu    0.00354   -0.00467   -0.02019
  7 Cu    0.00073    0.00228    0.00043
  8 Cu    0.00056   -0.00109   -0.00163
  9 Cu    0.00094   -0.00151    0.00223
 10 Cu   -0.00056   -0.00119   -0.00201
 11 Cu   -0.00146   -0.00108    0.00257
 12 Cu   -0.00054   -0.00053    0.00077
 13 Cu    0.00155   -0.00164   -0.00541
 14 Cu    0.00167    0.00027    0.00315
 15 Cu   -0.00105   -0.00281   -0.00448
 16 Cu    0.00058    0.00004    0.04511
 17 Cu    0.00249    0.00162    0.03858
 18 Cu    0.00024    0.00228    0.04124
 19 Cu   -0.00183    0.00269    0.04341
 20 Cu    0.00075   -0.00248    0.00299
 21 Cu    0.00820    0.00909   -0.00497
 22 Cu   -0.00449    0.01025   -0.00186
 23 Cu   -0.00035   -0.00146    0.00178
 24 Cu   -0.00119   -0.00080   -0.00090
 25 Cu   -0.00095   -0.00087    0.00052
 26 Cu   -0.00024   -0.00010   -0.00095
 27 Cu   -0.00112   -0.00434    0.00058
 28 Cu   -0.00012   -0.00390   -0.00051
 29 Cu    0.00021   -0.00336    0.00006
 30 Cu   -0.00006    0.00168    0.04694
 31 Cu   -0.00269    0.00024    0.04311
 32 Cu    0.00153    0.00104    0.00283
 33 Cu   -0.00383   -0.00240   -0.03379
 34 Cu   -0.00086   -0.00097   -0.00222
 35 Cu   -0.00048   -0.00110    0.00019
 36 Cu   -0.00274   -0.00042   -0.00098
 37 Cu   -0.00084   -0.00005   -0.00168
 38 Cu    0.00050    0.00369    0.04232
 39 Cu    0.00032    0.00211    0.04641
 40 Cu   -0.00343    0.00801   -0.00659
 41 Cu    0.00908    0.01208   -0.01283
 42 Cu    0.00210    0.00769   -0.02025
 43 Cu    0.00026   -0.00079    0.00017
 44 Cu    0.00038   -0.00083   -0.00122
 45 Cu   -0.00097   -0.00335   -0.00304
 46 Cu   -0.00068   -0.00155    0.00013
 47 Cu   -0.00024   -0.00334   -0.00017
 48 H    -0.00920    0.00392   -0.00043
 49 H    -0.00204    0.00460    0.00051
 50 H     0.00578    0.00055   -0.00576
 51 H    -0.02762   -0.00451    0.02423
 52 H     0.01031    0.02258    0.11308
 53 H    -0.00595    0.00683   -0.01264
 54 H    -0.00505   -0.00175   -0.00979
 55 H     0.00699    0.01082    0.00137
 56 H    -0.00136   -0.00493    0.02877
 57 H     0.01291   -0.05036   -0.03115
 58 H     0.03856   -0.00027    0.00026
 59 H    -0.02056    0.01170    0.00260
 60 H    -0.00261    0.01227   -0.01758
 61 H    -0.00567    0.00575   -0.00025
 62 H     0.00064    0.00804    0.00429
 63 H    -0.18591   -0.36754   -0.28519
 64 H     0.17123   -0.33826    0.13244
 65 O    -0.01370    0.00179   -0.00749
 66 O     0.00596   -0.02182   -0.00901
 67 O    -0.00437    0.01077   -0.00574
 68 O     0.00603   -0.03097    0.01235
 69 O    -0.06847    0.05201    0.01345
 70 O     0.01734   -0.00466    0.01897
 71 O    -0.02051    0.00329   -0.03125
 72 O    -0.00438    0.72864    0.15755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166938    1.486586   14.200043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448628    3.707608   14.190864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737644    1.487211   14.202433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025409    3.707573   14.196388    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308851    4.449194   16.311695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022742    2.231987   16.325174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736647    4.453929   16.273977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454741    2.231602   16.311794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735464    5.940453   14.195486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023952    8.164780   14.202402    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306811    5.934909   14.206740    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589497    8.162934   14.202520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596467    6.680863   16.307490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307788    8.912729   16.316505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020993    6.683955   16.300474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305296    1.484456   14.202943    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590195    3.708686   14.196931    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166076    4.453377   16.291589    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592857    2.228625   16.308613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166510    5.938030   14.198229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164517   14.197163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737075    8.909187   16.301553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450128    6.683484   16.304464    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167621    8.909738   16.298448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159943    1.280696   20.063827    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109107    2.151290   18.980764    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872360    2.109010   20.669606    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840368    4.156894   19.731838    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941317    3.871780   18.605157    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615941    3.604862   20.042766    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937343    4.678615   18.950217    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436584    1.260760   20.632408    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429566    2.928377   20.435108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402669    5.927273   20.740053    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701595    6.645777   20.935094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803895    8.856597   20.047877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992419    8.907949   18.995520    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635807    7.993231   20.404546    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006187    8.654060   18.980021    ( 0.0000,  0.0000,  0.0000)
  63 H      4.632127    5.684471   20.274290    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525337    7.243320   20.505237    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297052    2.135311   19.964523    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843070    4.037557   19.594453    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099446    8.838398   19.956737    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881097    2.143087   21.004993    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009933    6.779659   21.051940    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825783    8.887648   19.980204    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138600    4.456952   19.902944    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984136    6.413729   20.833721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:15  -5.40   +inf  -266.930769    3             
iter:   2  02:46:18  -6.48  -4.09  -266.930516    3             
iter:   3  02:47:21  -6.17  -4.34  -266.930460    2             
iter:   4  02:48:24  -6.30  -4.52  -266.930573    2             
iter:   5  02:49:27  -7.01  -4.27  -266.930486    2             
iter:   6  02:50:30  -6.82  -4.64  -266.930459    2             
iter:   7  02:51:33  -7.34  -4.89  -266.930437    2             
iter:   8  02:52:36  -7.84  -5.13  -266.930421    2             

Converged after 8 iterations.

Dipole moment: (29.779261, 8.957585, 0.083819) |e|*Ang

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

Kinetic:       -619.940397
Potential:     +464.544059
External:        +0.000000
XC:            -122.164399
Entropy (-ST):   -0.553050
Local:          +10.906840
--------------------------
Free energy:   -267.206946
Extrapolated:  -266.930421

Fermi level: -2.25255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49355    0.22940
  0   295     -2.46498    0.22331
  0   296     -2.44016    0.21679
  0   297     -2.29080    0.14862

  1   294     -2.55231    0.23812
  1   295     -2.53497    0.23599
  1   296     -2.49092    0.22890
  1   297     -2.38726    0.19842


No gap

Forces in eV/Ang:
  0 Cu    0.00062   -0.00141    0.04108
  1 Cu    0.00320    0.00165    0.04036
  2 Cu    0.00020   -0.00181    0.04193
  3 Cu    0.00102    0.00278    0.04318
  4 Cu    0.00651    0.00002   -0.02377
  5 Cu    0.00430    0.00782   -0.01026
  6 Cu    0.00416   -0.00250   -0.02114
  7 Cu    0.00164    0.00238   -0.00035
  8 Cu   -0.00020   -0.00071    0.00090
  9 Cu    0.00027   -0.00068    0.00284
 10 Cu   -0.00040   -0.00082    0.00072
 11 Cu   -0.00109   -0.00060    0.00248
 12 Cu   -0.00003   -0.00185   -0.00184
 13 Cu    0.00141   -0.00441   -0.00615
 14 Cu    0.00012   -0.00114   -0.00045
 15 Cu   -0.00135   -0.00427   -0.00456
 16 Cu    0.00100    0.00067    0.04371
 17 Cu    0.00233    0.00033    0.03702
 18 Cu    0.00039    0.00288    0.03962
 19 Cu   -0.00128    0.00137    0.04162
 20 Cu    0.00137   -0.00457    0.00242
 21 Cu    0.00886    0.00900   -0.00580
 22 Cu   -0.00464    0.01018   -0.00266
 23 Cu   -0.00065   -0.00176    0.00138
 24 Cu   -0.00041   -0.00134    0.00122
 25 Cu   -0.00025   -0.00090   -0.00018
 26 Cu   -0.00041   -0.00082    0.00113
 27 Cu   -0.00047   -0.00147   -0.00160
 28 Cu    0.00045   -0.00269   -0.00056
 29 Cu    0.00036   -0.00059   -0.00105
 30 Cu    0.00042    0.00101    0.04460
 31 Cu   -0.00281    0.00157    0.04109
 32 Cu    0.00130    0.00120    0.00210
 33 Cu   -0.00464   -0.00022   -0.03460
 34 Cu   -0.00030   -0.00093    0.00019
 35 Cu   -0.00020   -0.00050    0.00011
 36 Cu   -0.00179   -0.00177   -0.00421
 37 Cu   -0.00043   -0.00281   -0.00258
 38 Cu   -0.00007    0.00429    0.04091
 39 Cu   -0.00009    0.00078    0.04452
 40 Cu   -0.00426    0.00589   -0.00718
 41 Cu    0.00930    0.00984   -0.01352
 42 Cu    0.00161    0.00759   -0.02088
 43 Cu   -0.00018   -0.00110    0.00007
 44 Cu   -0.00027   -0.00168    0.00099
 45 Cu   -0.00063   -0.00178   -0.00196
 46 Cu   -0.00155    0.00029   -0.00158
 47 Cu   -0.00122   -0.00221   -0.00010
 48 H    -0.00930    0.00391   -0.00034
 49 H    -0.00246    0.00447   -0.00057
 50 H     0.00603    0.00034   -0.00588
 51 H    -0.02567   -0.00329    0.02525
 52 H     0.01223    0.02186    0.10167
 53 H    -0.00722    0.00580   -0.01167
 54 H    -0.00559   -0.00093   -0.01216
 55 H     0.00549    0.00808    0.00022
 56 H     0.00013   -0.00650    0.03124
 57 H     0.00761   -0.03954   -0.02709
 58 H     0.03182   -0.00122   -0.00039
 59 H    -0.01643    0.01233    0.00186
 60 H    -0.00388    0.01263   -0.01334
 61 H    -0.00472    0.00672   -0.00069
 62 H     0.00092    0.00820    0.00349
 63 H    -0.14459   -0.28001   -0.21776
 64 H     0.13232   -0.26594    0.10490
 65 O    -0.01330    0.00176   -0.00666
 66 O     0.00718   -0.00982    0.00841
 67 O    -0.00451    0.01125   -0.00530
 68 O     0.00573   -0.02446    0.01169
 69 O    -0.05392    0.03999    0.00930
 70 O     0.00970    0.00541    0.01020
 71 O    -0.01834    0.00454   -0.02748
 72 O    -0.01158    0.57558    0.11434

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.166940    1.486591   14.200043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448630    3.707610   14.190878    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737641    1.487215   14.202433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025402    3.707575   14.196403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308851    4.449204   16.311685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022739    2.231993   16.325168    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736649    4.453936   16.273991    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454733    2.231599   16.311780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735461    5.940445   14.195498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023946    8.164782   14.202399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306807    5.934912   14.206737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589493    8.162941   14.202517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596462    6.680865   16.307480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307784    8.912728   16.316496    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020994    6.683960   16.300464    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305287    1.484462   14.202944    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590192    3.708689   14.196929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166060    4.453386   16.291567    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592850    2.228630   16.308596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166509    5.938032   14.198226    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164518   14.197158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737068    8.909186   16.301533    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450120    6.683493   16.304451    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167615    8.909738   16.298440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.159967    1.280697   20.063837    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109137    2.151290   18.980805    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872353    2.109058   20.669638    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840260    4.156821   19.731826    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941346    3.871728   18.605439    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615980    3.604870   20.042714    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937303    4.678641   18.950210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436628    1.260850   20.632449    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429489    2.928459   20.434983    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402732    5.927015   20.739962    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701764    6.645724   20.935104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803812    8.856555   20.047893    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992417    8.907925   18.995466    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635769    7.993194   20.404553    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006176    8.654010   18.980040    ( 0.0000,  0.0000,  0.0000)
  63 H      4.631347    5.682839   20.273037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526085    7.241782   20.505836    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297081    2.135315   19.964512    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843115    4.037391   19.594242    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099427    8.838368   19.956703    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881083    2.143027   21.004979    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010238    6.779848   21.052007    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825855    8.887553   19.980291    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138571    4.456960   19.902810    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984108    6.416876   20.834388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:16  -5.35   +inf  -266.933316    3             
iter:   2  02:55:19  -6.44  -4.03  -266.933075    2             
iter:   3  02:56:22  -6.62  -4.14  -266.933086    2             
iter:   4  02:57:25  -5.69  -4.14  -266.932965    3             
iter:   5  02:58:28  -6.45  -4.32  -266.932868    2             
iter:   6  02:59:31  -6.69  -4.82  -266.932851    2             
iter:   7  03:00:34  -7.33  -4.93  -266.932847    2             
iter:   8  03:01:37  -7.84  -5.01  -266.932855    2             

Converged after 8 iterations.

Dipole moment: (29.801627, 8.967352, 0.082889) |e|*Ang

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

Kinetic:       -620.051533
Potential:     +464.636689
External:        +0.000000
XC:            -122.148493
Entropy (-ST):   -0.553024
Local:          +10.906994
--------------------------
Free energy:   -267.209367
Extrapolated:  -266.932855

Fermi level: -2.25276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49372    0.22939
  0   295     -2.46518    0.22331
  0   296     -2.44036    0.21679
  0   297     -2.29100    0.14862

  1   294     -2.55251    0.23812
  1   295     -2.53518    0.23599
  1   296     -2.49112    0.22889
  1   297     -2.38759    0.19847


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00118    0.04359
  1 Cu    0.00258    0.00100    0.04225
  2 Cu    0.00072   -0.00166    0.04415
  3 Cu    0.00150    0.00220    0.04520
  4 Cu    0.00632   -0.00164   -0.02312
  5 Cu    0.00499    0.00763   -0.00954
  6 Cu    0.00349   -0.00401   -0.02041
  7 Cu    0.00067    0.00226    0.00029
  8 Cu    0.00051   -0.00086    0.00007
  9 Cu    0.00094   -0.00113    0.00376
 10 Cu   -0.00055   -0.00091   -0.00018
 11 Cu   -0.00139   -0.00074    0.00394
 12 Cu   -0.00062   -0.00127    0.00030
 13 Cu    0.00125   -0.00241   -0.00547
 14 Cu    0.00079   -0.00053    0.00097
 15 Cu   -0.00103   -0.00262   -0.00394
 16 Cu    0.00060    0.00052    0.04463
 17 Cu    0.00253    0.00095    0.03827
 18 Cu    0.00018    0.00269    0.04073
 19 Cu   -0.00182    0.00200    0.04297
 20 Cu    0.00078   -0.00307    0.00276
 21 Cu    0.00817    0.00909   -0.00535
 22 Cu   -0.00446    0.01031   -0.00245
 23 Cu   -0.00035   -0.00163    0.00291
 24 Cu   -0.00126   -0.00129    0.00092
 25 Cu   -0.00093   -0.00116    0.00167
 26 Cu   -0.00016   -0.00066    0.00089
 27 Cu   -0.00100   -0.00324    0.00014
 28 Cu    0.00009   -0.00326   -0.00003
 29 Cu    0.00025   -0.00256    0.00085
 30 Cu    0.00003    0.00121    0.04658
 31 Cu   -0.00267    0.00094    0.04280
 32 Cu    0.00158    0.00100    0.00273
 33 Cu   -0.00379   -0.00178   -0.03407
 34 Cu   -0.00085   -0.00065   -0.00038
 35 Cu   -0.00057   -0.00069    0.00164
 36 Cu   -0.00184   -0.00140   -0.00227
 37 Cu   -0.00059   -0.00090   -0.00149
 38 Cu    0.00054    0.00418    0.04185
 39 Cu    0.00025    0.00134    0.04596
 40 Cu   -0.00340    0.00744   -0.00680
 41 Cu    0.00901    0.01147   -0.01306
 42 Cu    0.00214    0.00775   -0.02066
 43 Cu    0.00021   -0.00099    0.00154
 44 Cu    0.00035   -0.00129    0.00050
 45 Cu   -0.00068   -0.00241   -0.00156
 46 Cu   -0.00088   -0.00140   -0.00015
 47 Cu   -0.00079   -0.00277    0.00051
 48 H    -0.00913    0.00327   -0.00033
 49 H    -0.00281    0.00442   -0.00237
 50 H     0.00588   -0.00041   -0.00593
 51 H    -0.02183   -0.00334    0.02413
 52 H     0.01451    0.01910    0.08161
 53 H    -0.00818    0.00429   -0.01177
 54 H    -0.00672    0.00015   -0.01727
 55 H     0.00253    0.00141   -0.00251
 56 H     0.00320   -0.01209    0.03460
 57 H    -0.00133   -0.01899   -0.01957
 58 H     0.01574    0.00168   -0.00157
 59 H    -0.00903    0.01291    0.00145
 60 H    -0.00495    0.01254   -0.00624
 61 H    -0.00503    0.00803   -0.00116
 62 H     0.00085    0.00784    0.00224
 63 H    -0.06979   -0.12314   -0.09608
 64 H     0.05845   -0.12796    0.05163
 65 O    -0.01292    0.00261   -0.00529
 66 O     0.00152   -0.00000    0.03108
 67 O    -0.00541    0.01119   -0.00362
 68 O     0.00609   -0.01436    0.01055
 69 O    -0.02576    0.01780    0.00252
 70 O     0.00128    0.01304    0.00133
 71 O    -0.01518    0.00496   -0.02347
 72 O    -0.01536    0.27022    0.04116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166945    1.486600   14.200045    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448636    3.707613   14.190904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737636    1.487222   14.202435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025389    3.707580   14.196432    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308849    4.449221   16.311671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022734    2.232005   16.325161    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736653    4.453947   16.274014    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454721    2.231600   16.311761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735457    5.940434   14.195521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023935    8.164783   14.202397    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306800    5.934916   14.206736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589488    8.162951   14.202515    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596451    6.680868   16.307467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307777    8.912729   16.316484    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683966   16.300452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305270    1.484472   14.202947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590186    3.708694   14.196929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166037    4.453401   16.291534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592839    2.228642   16.308571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166508    5.938037   14.198225    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164518   14.197153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737059    8.909187   16.301503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450109    6.683506   16.304432    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167605    8.909738   16.298428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160009    1.280694   20.063854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109185    2.151288   18.980863    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872340    2.109132   20.669692    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840106    4.156703   19.731797    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941401    3.871626   18.605787    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616039    3.604876   20.042634    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937234    4.678691   18.950182    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436687    1.260968   20.632506    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429376    2.928574   20.434786    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402795    5.926690   20.739852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701968    6.645646   20.935115    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803712    8.856486   20.047915    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992409    8.907882   18.995412    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635708    7.993137   20.404561    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006158    8.653925   18.980064    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630430    5.680917   20.271567    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526960    7.239920   20.506563    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297135    2.135323   19.964502    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843169    4.037176   19.593998    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099392    8.838316   19.956657    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881060    2.142981   21.004947    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010605    6.780054   21.052083    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825929    8.887437   19.980386    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138544    4.456974   19.902618    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984041    6.420590   20.835131    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:17  -5.04   +inf  -266.934858    3             
iter:   2  03:04:20  -5.37  -3.63  -266.934652    2             
iter:   3  03:05:23  -6.16  -3.69  -266.933630    2             
iter:   4  03:06:26  -5.22  -4.23  -266.933825    3             
iter:   5  03:07:29  -6.00  -4.25  -266.933434    2             
iter:   6  03:08:32  -6.41  -4.53  -266.933365    2             
iter:   7  03:09:35  -7.19  -4.83  -266.933359    2             
iter:   8  03:10:38  -7.74  -5.02  -266.933355    2             

Converged after 8 iterations.

Dipole moment: (29.828833, 8.980431, 0.083218) |e|*Ang

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

Kinetic:       -620.025255
Potential:     +464.607671
External:        +0.000000
XC:            -122.147074
Entropy (-ST):   -0.553047
Local:          +10.907827
--------------------------
Free energy:   -267.209879
Extrapolated:  -266.933355

Fermi level: -2.25314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49409    0.22939
  0   295     -2.46556    0.22331
  0   296     -2.44077    0.21680
  0   297     -2.29140    0.14862

  1   294     -2.55291    0.23812
  1   295     -2.53559    0.23600
  1   296     -2.49151    0.22889
  1   297     -2.38779    0.19839


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00083    0.03992
  1 Cu    0.00277    0.00045    0.03955
  2 Cu    0.00067   -0.00120    0.04077
  3 Cu    0.00135    0.00152    0.04230
  4 Cu    0.00654   -0.00031   -0.02402
  5 Cu    0.00473    0.00779   -0.01156
  6 Cu    0.00368   -0.00288   -0.02131
  7 Cu    0.00121    0.00235   -0.00149
  8 Cu   -0.00001   -0.00037    0.00104
  9 Cu    0.00065   -0.00009    0.00292
 10 Cu   -0.00020   -0.00050    0.00099
 11 Cu   -0.00147   -0.00016    0.00231
 12 Cu   -0.00043   -0.00196   -0.00169
 13 Cu    0.00099   -0.00442   -0.00598
 14 Cu   -0.00039   -0.00111   -0.00120
 15 Cu   -0.00088   -0.00372   -0.00416
 16 Cu    0.00063    0.00011    0.04335
 17 Cu    0.00240    0.00151    0.03628
 18 Cu    0.00033    0.00231    0.03927
 19 Cu   -0.00171    0.00250    0.04105
 20 Cu    0.00091   -0.00417    0.00209
 21 Cu    0.00841    0.00901   -0.00525
 22 Cu   -0.00468    0.01021   -0.00221
 23 Cu   -0.00069   -0.00203    0.00135
 24 Cu   -0.00059   -0.00176    0.00154
 25 Cu   -0.00057   -0.00111   -0.00016
 26 Cu   -0.00058   -0.00136    0.00127
 27 Cu   -0.00029   -0.00150   -0.00174
 28 Cu    0.00016   -0.00261   -0.00050
 29 Cu   -0.00006   -0.00086   -0.00098
 30 Cu    0.00008    0.00162    0.04353
 31 Cu   -0.00272    0.00042    0.04011
 32 Cu    0.00128    0.00122    0.00096
 33 Cu   -0.00422   -0.00061   -0.03491
 34 Cu   -0.00065   -0.00077    0.00038
 35 Cu   -0.00017   -0.00001    0.00016
 36 Cu   -0.00083   -0.00185   -0.00421
 37 Cu   -0.00043   -0.00274   -0.00207
 38 Cu    0.00036    0.00369    0.04044
 39 Cu    0.00027    0.00191    0.04381
 40 Cu   -0.00385    0.00630   -0.00767
 41 Cu    0.00932    0.01018   -0.01397
 42 Cu    0.00212    0.00761   -0.02036
 43 Cu    0.00020   -0.00145    0.00029
 44 Cu    0.00010   -0.00224    0.00122
 45 Cu   -0.00041   -0.00158   -0.00170
 46 Cu   -0.00126   -0.00030   -0.00161
 47 Cu   -0.00113   -0.00221    0.00018
 48 H    -0.00895    0.00261   -0.00037
 49 H    -0.00326    0.00421   -0.00485
 50 H     0.00564   -0.00111   -0.00594
 51 H    -0.01672   -0.00341    0.02305
 52 H     0.01724    0.01563    0.05792
 53 H    -0.00929    0.00259   -0.01178
 54 H    -0.00810    0.00141   -0.02319
 55 H    -0.00097   -0.00618   -0.00570
 56 H     0.00703   -0.01875    0.03891
 57 H    -0.01177    0.00498   -0.01064
 58 H    -0.00374    0.00485   -0.00289
 59 H    -0.00054    0.01376    0.00082
 60 H    -0.00625    0.01266    0.00118
 61 H    -0.00529    0.00965   -0.00174
 62 H     0.00075    0.00745    0.00003
 63 H     0.01463    0.05559    0.04210
 64 H    -0.03274    0.04028   -0.01434
 65 O    -0.01221    0.00383   -0.00231
 66 O    -0.00541    0.01270    0.06115
 67 O    -0.00605    0.01103   -0.00063
 68 O     0.00626   -0.00159    0.00954
 69 O     0.00860   -0.00956   -0.00516
 70 O    -0.00981    0.02324   -0.00838
 71 O    -0.01161    0.00556   -0.01667
 72 O    -0.00974   -0.09458   -0.03471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166945    1.486601   14.200046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448636    3.707614   14.190905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737635    1.487223   14.202436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025387    3.707580   14.196433    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308849    4.449222   16.311669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022733    2.232005   16.325160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736652    4.453947   16.274015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454721    2.231599   16.311760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735456    5.940433   14.195522    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023934    8.164783   14.202397    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306799    5.934916   14.206736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589487    8.162952   14.202515    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596451    6.680870   16.307465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307776    8.912729   16.316483    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683967   16.300451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305269    1.484473   14.202948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590186    3.708695   14.196929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166036    4.453402   16.291531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592839    2.228643   16.308569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166508    5.938037   14.198224    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164518   14.197154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737058    8.909187   16.301501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450107    6.683508   16.304430    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167605    8.909738   16.298427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160013    1.280693   20.063856    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109188    2.151288   18.980866    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872338    2.109137   20.669697    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840099    4.156694   19.731793    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941407    3.871614   18.605788    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616043    3.604875   20.042628    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937227    4.678696   18.950174    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436688    1.260970   20.632507    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429370    2.928578   20.434772    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402789    5.926688   20.739852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701965    6.645642   20.935115    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803713    8.856481   20.047917    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992407    8.907878   18.995416    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635703    7.993133   20.404561    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006156    8.653917   18.980064    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630443    5.680945   20.271590    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526940    7.239938   20.506556    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297140    2.135325   19.964504    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843168    4.037171   19.594006    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099389    8.838312   19.956655    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881058    2.142990   21.004943    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010600    6.780043   21.052082    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825924    8.887438   19.980383    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138546    4.456976   19.902609    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984037    6.420524   20.835110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:34  -5.68   +inf  -266.934048    3             
iter:   2  03:13:37  -5.93  -3.97  -266.933589    2             
iter:   3  03:14:40  -6.64  -4.08  -266.933437    2             
iter:   4  03:15:43  -6.81  -4.80  -266.933380    2             
iter:   5  03:16:46  -7.35  -5.25  -266.933374    2             
iter:   6  03:17:49  -8.49  -5.71  -266.933374    2             

Converged after 6 iterations.

Dipole moment: (29.828500, 8.980419, 0.082741) |e|*Ang

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

Kinetic:       -620.045838
Potential:     +464.625254
External:        +0.000000
XC:            -122.145881
Entropy (-ST):   -0.553027
Local:          +10.909604
--------------------------
Free energy:   -267.209888
Extrapolated:  -266.933374

Fermi level: -2.25308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49404    0.22939
  0   295     -2.46551    0.22331
  0   296     -2.44071    0.21680
  0   297     -2.29132    0.14861

  1   294     -2.55283    0.23812
  1   295     -2.53549    0.23599
  1   296     -2.49144    0.22889
  1   297     -2.38784    0.19843


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00116    0.04209
  1 Cu    0.00291    0.00109    0.04127
  2 Cu    0.00046   -0.00158    0.04286
  3 Cu    0.00126    0.00221    0.04410
  4 Cu    0.00646   -0.00064   -0.02330
  5 Cu    0.00463    0.00776   -0.01002
  6 Cu    0.00380   -0.00312   -0.02068
  7 Cu    0.00123    0.00234   -0.00013
  8 Cu   -0.00001   -0.00067    0.00042
  9 Cu    0.00054   -0.00064    0.00285
 10 Cu   -0.00038   -0.00075    0.00022
 11 Cu   -0.00119   -0.00046    0.00269
 12 Cu   -0.00028   -0.00187   -0.00175
 13 Cu    0.00119   -0.00336   -0.00559
 14 Cu    0.00011   -0.00122   -0.00015
 15 Cu   -0.00103   -0.00313   -0.00387
 16 Cu    0.00078    0.00045    0.04445
 17 Cu    0.00240    0.00086    0.03773
 18 Cu    0.00033    0.00266    0.04038
 19 Cu   -0.00154    0.00189    0.04240
 20 Cu    0.00108   -0.00395    0.00268
 21 Cu    0.00854    0.00901   -0.00524
 22 Cu   -0.00460    0.01023   -0.00228
 23 Cu   -0.00051   -0.00175    0.00178
 24 Cu   -0.00068   -0.00147    0.00101
 25 Cu   -0.00055   -0.00110    0.00044
 26 Cu   -0.00037   -0.00094    0.00085
 27 Cu   -0.00052   -0.00220   -0.00130
 28 Cu    0.00026   -0.00296   -0.00013
 29 Cu    0.00020   -0.00123   -0.00115
 30 Cu    0.00021    0.00126    0.04546
 31 Cu   -0.00277    0.00104    0.04184
 32 Cu    0.00136    0.00116    0.00233
 33 Cu   -0.00426   -0.00082   -0.03423
 34 Cu   -0.00050   -0.00078   -0.00018
 35 Cu   -0.00036   -0.00041    0.00050
 36 Cu   -0.00151   -0.00162   -0.00310
 37 Cu   -0.00052   -0.00195   -0.00191
 38 Cu    0.00021    0.00410    0.04160
 39 Cu    0.00010    0.00126    0.04528
 40 Cu   -0.00391    0.00653   -0.00694
 41 Cu    0.00921    0.01046   -0.01316
 42 Cu    0.00192    0.00763   -0.02042
 43 Cu   -0.00001   -0.00117    0.00051
 44 Cu   -0.00003   -0.00170    0.00073
 45 Cu   -0.00054   -0.00212   -0.00226
 46 Cu   -0.00132   -0.00062   -0.00145
 47 Cu   -0.00112   -0.00251    0.00007
 48 H    -0.00909    0.00237   -0.00051
 49 H    -0.00322    0.00399   -0.00490
 50 H     0.00555   -0.00183   -0.00608
 51 H    -0.01642   -0.00387    0.02222
 52 H     0.01650    0.01543    0.05797
 53 H    -0.00904    0.00260   -0.01213
 54 H    -0.00778    0.00095   -0.02319
 55 H    -0.00083   -0.00696   -0.00587
 56 H     0.00712   -0.01968    0.03887
 57 H    -0.01133    0.00544   -0.01060
 58 H    -0.00450    0.00648   -0.00286
 59 H    -0.00059    0.01362    0.00112
 60 H    -0.00565    0.01243    0.00086
 61 H    -0.00575    0.00977   -0.00168
 62 H     0.00048    0.00758    0.00005
 63 H     0.01487    0.05494    0.04214
 64 H    -0.03241    0.04065   -0.01487
 65 O    -0.01208    0.00292   -0.00253
 66 O    -0.00951    0.00677    0.05727
 67 O    -0.00740    0.01059   -0.00027
 68 O     0.00624   -0.00386    0.00927
 69 O     0.00844   -0.00796   -0.00510
 70 O    -0.00627    0.01796   -0.00546
 71 O    -0.01111    0.00430   -0.01819
 72 O    -0.00895   -0.10740   -0.03726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166946    1.486603   14.200047    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448637    3.707616   14.190909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737635    1.487225   14.202437    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025385    3.707582   14.196437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308849    4.449224   16.311665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022732    2.232006   16.325159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736651    4.453948   16.274016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454719    2.231599   16.311757    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735455    5.940431   14.195525    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023933    8.164783   14.202398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306798    5.934916   14.206735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589486    8.162953   14.202516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596450    6.680872   16.307462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307775    8.912730   16.316481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683970   16.300447    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305267    1.484475   14.202949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590185    3.708696   14.196929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166033    4.453403   16.291524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592837    2.228643   16.308565    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166508    5.938037   14.198224    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164517   14.197154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737057    8.909188   16.301496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450105    6.683510   16.304425    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167603    8.909739   16.298425    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160021    1.280691   20.063858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109195    2.151287   18.980871    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872335    2.109147   20.669706    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840085    4.156675   19.731784    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941421    3.871590   18.605793    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616051    3.604872   20.042616    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937213    4.678707   18.950159    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436691    1.260973   20.632510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429359    2.928584   20.434747    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402779    5.926684   20.739854    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701959    6.645636   20.935114    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803714    8.856471   20.047919    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992403    8.907870   18.995423    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635692    7.993127   20.404561    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006153    8.653902   18.980064    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630469    5.681001   20.271637    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526901    7.239973   20.506543    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297151    2.135328   19.964508    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843161    4.037159   19.594021    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099381    8.838302   19.956653    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881054    2.143007   21.004935    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010591    6.780023   21.052078    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825916    8.887436   19.980379    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138550    4.456978   19.902591    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984029    6.420384   20.835066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:45  -7.47   +inf  -266.933389    2             
iter:   2  03:20:48  -7.91  -4.92  -266.933408    2             
iter:   3  03:21:51  -8.66  -4.98  -266.933397    2             

Converged after 3 iterations.

Dipole moment: (29.828283, 8.981712, 0.082635) |e|*Ang

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

Kinetic:       -620.025367
Potential:     +464.607282
External:        +0.000000
XC:            -122.148623
Entropy (-ST):   -0.553030
Local:          +10.909827
--------------------------
Free energy:   -267.209911
Extrapolated:  -266.933397

Fermi level: -2.25319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49413    0.22939
  0   295     -2.46561    0.22331
  0   296     -2.44081    0.21679
  0   297     -2.29142    0.14861

  1   294     -2.55293    0.23812
  1   295     -2.53561    0.23599
  1   296     -2.49155    0.22889
  1   297     -2.38792    0.19842


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00135    0.04238
  1 Cu    0.00288    0.00138    0.04135
  2 Cu    0.00046   -0.00178    0.04314
  3 Cu    0.00126    0.00255    0.04425
  4 Cu    0.00638   -0.00086   -0.02362
  5 Cu    0.00463    0.00771   -0.01002
  6 Cu    0.00381   -0.00331   -0.02098
  7 Cu    0.00114    0.00231   -0.00017
  8 Cu    0.00008   -0.00091    0.00009
  9 Cu    0.00051   -0.00100    0.00268
 10 Cu   -0.00050   -0.00097   -0.00014
 11 Cu   -0.00117   -0.00076    0.00257
 12 Cu   -0.00047   -0.00144   -0.00004
 13 Cu    0.00135   -0.00318   -0.00573
 14 Cu    0.00052   -0.00056    0.00072
 15 Cu   -0.00116   -0.00330   -0.00421
 16 Cu    0.00080    0.00063    0.04412
 17 Cu    0.00244    0.00058    0.03763
 18 Cu    0.00028    0.00282    0.04010
 19 Cu   -0.00154    0.00159    0.04229
 20 Cu    0.00111   -0.00376    0.00233
 21 Cu    0.00851    0.00904   -0.00586
 22 Cu   -0.00453    0.01029   -0.00291
 23 Cu   -0.00053   -0.00151    0.00170
 24 Cu   -0.00076   -0.00120    0.00076
 25 Cu   -0.00051   -0.00093    0.00041
 26 Cu   -0.00023   -0.00067    0.00061
 27 Cu   -0.00073   -0.00259   -0.00046
 28 Cu    0.00030   -0.00307   -0.00073
 29 Cu    0.00020   -0.00195    0.00015
 30 Cu    0.00024    0.00106    0.04567
 31 Cu   -0.00273    0.00134    0.04195
 32 Cu    0.00146    0.00111    0.00230
 33 Cu   -0.00419   -0.00103   -0.03455
 34 Cu   -0.00044   -0.00093   -0.00049
 35 Cu   -0.00035   -0.00072    0.00041
 36 Cu   -0.00171   -0.00143   -0.00240
 37 Cu   -0.00051   -0.00170   -0.00197
 38 Cu    0.00025    0.00428    0.04131
 39 Cu    0.00007    0.00098    0.04520
 40 Cu   -0.00386    0.00673   -0.00724
 41 Cu    0.00913    0.01068   -0.01349
 42 Cu    0.00186    0.00767   -0.02106
 43 Cu   -0.00002   -0.00094    0.00042
 44 Cu   -0.00008   -0.00135    0.00043
 45 Cu   -0.00077   -0.00223   -0.00240
 46 Cu   -0.00110   -0.00082   -0.00054
 47 Cu   -0.00091   -0.00260   -0.00020
 48 H    -0.00898    0.00259   -0.00045
 49 H    -0.00322    0.00431   -0.00487
 50 H     0.00549   -0.00125   -0.00600
 51 H    -0.01638   -0.00371    0.02257
 52 H     0.01672    0.01565    0.05867
 53 H    -0.00911    0.00275   -0.01208
 54 H    -0.00795    0.00110   -0.02311
 55 H    -0.00085   -0.00630   -0.00575
 56 H     0.00708   -0.01899    0.03881
 57 H    -0.01103    0.00440   -0.01090
 58 H    -0.00379    0.00567   -0.00289
 59 H    -0.00086    0.01368    0.00099
 60 H    -0.00588    0.01250    0.00055
 61 H    -0.00558    0.00952   -0.00171
 62 H     0.00057    0.00742   -0.00003
 63 H     0.01205    0.04819    0.03755
 64 H    -0.02981    0.03440   -0.01296
 65 O    -0.01194    0.00415   -0.00253
 66 O    -0.00743    0.00771    0.05889
 67 O    -0.00649    0.01063   -0.00050
 68 O     0.00671   -0.00274    0.00967
 69 O     0.00884   -0.00955   -0.00513
 70 O    -0.00802    0.01916   -0.00633
 71 O    -0.01179    0.00466   -0.01741
 72 O    -0.00928   -0.10490   -0.03578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166946    1.486605   14.200048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448638    3.707617   14.190915    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737634    1.487227   14.202439    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025382    3.707583   14.196443    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308848    4.449227   16.311660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022730    2.232008   16.325158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736651    4.453950   16.274019    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454716    2.231599   16.311753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735454    5.940428   14.195529    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023931    8.164783   14.202398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306796    5.934917   14.206734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589485    8.162955   14.202516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596448    6.680874   16.307457    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307774    8.912731   16.316478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683972   16.300443    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305263    1.484478   14.202951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590184    3.708698   14.196928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166029    4.453407   16.291516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592835    2.228645   16.308558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166507    5.938038   14.198223    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164517   14.197153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737055    8.909189   16.301489    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450102    6.683514   16.304420    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167600    8.909740   16.298421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160032    1.280688   20.063862    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109206    2.151286   18.980878    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872331    2.109162   20.669719    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840065    4.156646   19.731772    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941441    3.871554   18.605801    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616063    3.604868   20.042597    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937193    4.678722   18.950136    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436694    1.260979   20.632514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429343    2.928593   20.434709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402763    5.926678   20.739855    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701950    6.645627   20.935113    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803716    8.856455   20.047923    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992398    8.907859   18.995433    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635677    7.993117   20.404562    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006148    8.653880   18.980064    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630507    5.681080   20.271704    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526844    7.240022   20.506523    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297167    2.135332   19.964513    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843152    4.037139   19.594044    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099369    8.838288   19.956650    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881049    2.143032   21.004923    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010578    6.779992   21.052073    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825904    8.887433   19.980373    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138556    4.456982   19.902563    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984017    6.420171   20.835000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:35  -6.56   +inf  -266.933483    2             
iter:   2  03:25:38  -7.55  -4.78  -266.933433    2             
iter:   3  03:26:41  -8.00  -4.87  -266.933435    2             

Converged after 3 iterations.

Dipole moment: (29.827765, 8.983566, 0.082786) |e|*Ang

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

Kinetic:       -620.056180
Potential:     +464.635622
External:        +0.000000
XC:            -122.146336
Entropy (-ST):   -0.553020
Local:          +10.909968
--------------------------
Free energy:   -267.209945
Extrapolated:  -266.933435

Fermi level: -2.25303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49399    0.22939
  0   295     -2.46544    0.22331
  0   296     -2.44066    0.21680
  0   297     -2.29126    0.14861

  1   294     -2.55277    0.23812
  1   295     -2.53542    0.23599
  1   296     -2.49139    0.22889
  1   297     -2.38780    0.19844


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00070    0.04107
  1 Cu    0.00291    0.00036    0.04075
  2 Cu    0.00053   -0.00107    0.04187
  3 Cu    0.00131    0.00142    0.04345
  4 Cu    0.00663   -0.00008   -0.02279
  5 Cu    0.00469    0.00781   -0.01053
  6 Cu    0.00371   -0.00265   -0.02018
  7 Cu    0.00138    0.00236   -0.00045
  8 Cu   -0.00019   -0.00021    0.00124
  9 Cu    0.00058    0.00012    0.00293
 10 Cu   -0.00010   -0.00031    0.00115
 11 Cu   -0.00132    0.00004    0.00235
 12 Cu   -0.00021   -0.00253   -0.00370
 13 Cu    0.00096   -0.00456   -0.00590
 14 Cu   -0.00058   -0.00189   -0.00196
 15 Cu   -0.00082   -0.00363   -0.00393
 16 Cu    0.00068   -0.00000    0.04489
 17 Cu    0.00234    0.00161    0.03775
 18 Cu    0.00041    0.00222    0.04075
 19 Cu   -0.00160    0.00259    0.04250
 20 Cu    0.00095   -0.00442    0.00323
 21 Cu    0.00853    0.00897   -0.00394
 22 Cu   -0.00476    0.01016   -0.00091
 23 Cu   -0.00060   -0.00217    0.00125
 24 Cu   -0.00045   -0.00196    0.00158
 25 Cu   -0.00054   -0.00131   -0.00020
 26 Cu   -0.00066   -0.00155    0.00139
 27 Cu   -0.00018   -0.00111   -0.00276
 28 Cu    0.00016   -0.00243   -0.00001
 29 Cu    0.00002   -0.00002   -0.00264
 30 Cu    0.00013    0.00176    0.04467
 31 Cu   -0.00281    0.00030    0.04132
 32 Cu    0.00116    0.00124    0.00199
 33 Cu   -0.00435   -0.00034   -0.03372
 34 Cu   -0.00057   -0.00060    0.00059
 35 Cu   -0.00025    0.00016    0.00026
 36 Cu   -0.00085   -0.00212   -0.00490
 37 Cu   -0.00045   -0.00300   -0.00217
 38 Cu    0.00023    0.00361    0.04195
 39 Cu    0.00022    0.00201    0.04521
 40 Cu   -0.00399    0.00603   -0.00654
 41 Cu    0.00942    0.00990   -0.01274
 42 Cu    0.00207    0.00757   -0.01906
 43 Cu    0.00007   -0.00166    0.00024
 44 Cu    0.00005   -0.00245    0.00133
 45 Cu   -0.00019   -0.00148   -0.00193
 46 Cu   -0.00145   -0.00002   -0.00272
 47 Cu   -0.00132   -0.00207    0.00034
 48 H    -0.00909    0.00253   -0.00059
 49 H    -0.00316    0.00395   -0.00495
 50 H     0.00559   -0.00158   -0.00611
 51 H    -0.01630   -0.00400    0.02235
 52 H     0.01641    0.01536    0.05951
 53 H    -0.00884    0.00281   -0.01228
 54 H    -0.00781    0.00093   -0.02291
 55 H    -0.00058   -0.00614   -0.00567
 56 H     0.00681   -0.01893    0.03846
 57 H    -0.01044    0.00331   -0.01136
 58 H    -0.00308    0.00585   -0.00284
 59 H    -0.00139    0.01361    0.00101
 60 H    -0.00561    0.01249   -0.00026
 61 H    -0.00564    0.00970   -0.00178
 62 H     0.00042    0.00752   -0.00009
 63 H     0.00755    0.03885    0.03023
 64 H    -0.02608    0.02761   -0.01034
 65 O    -0.01184    0.00279   -0.00269
 66 O    -0.00860    0.00534    0.05655
 67 O    -0.00745    0.01058   -0.00014
 68 O     0.00676   -0.00580    0.00964
 69 O     0.00617   -0.00679   -0.00449
 70 O    -0.00575    0.01731   -0.00494
 71 O    -0.01118    0.00405   -0.01790
 72 O    -0.00928   -0.08869   -0.03238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166947    1.486609   14.200051    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448639    3.707620   14.190922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737633    1.487230   14.202442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025378    3.707586   14.196450    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308848    4.449231   16.311652    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022728    2.232010   16.325156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736650    4.453952   16.274022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454713    2.231599   16.311748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735452    5.940424   14.195535    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023928    8.164782   14.202399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306794    5.934918   14.206732    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589482    8.162957   14.202516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596446    6.680878   16.307450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307772    8.912733   16.316474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683977   16.300436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305258    1.484481   14.202954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590183    3.708701   14.196927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166023    4.453410   16.291502    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592832    2.228646   16.308550    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166507    5.938038   14.198222    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451169    8.164516   14.197153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737053    8.909191   16.301479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450098    6.683519   16.304411    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167596    8.909741   16.298417    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160047    1.280684   20.063867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109220    2.151284   18.980888    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872326    2.109183   20.669737    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840037    4.156608   19.731755    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941467    3.871506   18.605813    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616079    3.604863   20.042572    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937167    4.678742   18.950105    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436700    1.260986   20.632520    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429320    2.928605   20.434659    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402743    5.926669   20.739856    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701939    6.645616   20.935111    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803718    8.856435   20.047928    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992391    8.907844   18.995446    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635656    7.993105   20.404562    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006141    8.653850   18.980063    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630553    5.681176   20.271785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526772    7.240079   20.506500    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297189    2.135338   19.964519    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843139    4.037111   19.594073    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099354    8.838270   19.956646    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881042    2.143063   21.004907    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010561    6.779953   21.052067    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825890    8.887427   19.980368    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138564    4.456986   19.902526    ( 0.0000,  0.0000,  0.0000)
  72 O      4.984002    6.419898   20.834916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:30  -5.56   +inf  -266.933756    2             
iter:   2  03:32:33  -6.51  -4.29  -266.933625    2             
iter:   3  03:33:36  -6.99  -4.37  -266.933508    2             
iter:   4  03:34:39  -6.36  -4.77  -266.933455    2             
iter:   5  03:35:42  -7.50  -5.33  -266.933451    2             

Converged after 5 iterations.

Dipole moment: (29.827251, 8.986077, 0.082840) |e|*Ang

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

Kinetic:       -620.014293
Potential:     +464.599036
External:        +0.000000
XC:            -122.151639
Entropy (-ST):   -0.553030
Local:          +10.909961
--------------------------
Free energy:   -267.209967
Extrapolated:  -266.933451

Fermi level: -2.25308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49403    0.22939
  0   295     -2.46550    0.22331
  0   296     -2.44070    0.21679
  0   297     -2.29132    0.14861

  1   294     -2.55283    0.23812
  1   295     -2.53551    0.23599
  1   296     -2.49144    0.22889
  1   297     -2.38781    0.19842


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00110    0.04169
  1 Cu    0.00283    0.00098    0.04088
  2 Cu    0.00053   -0.00150    0.04246
  3 Cu    0.00130    0.00211    0.04373
  4 Cu    0.00644   -0.00058   -0.02344
  5 Cu    0.00466    0.00775   -0.01025
  6 Cu    0.00374   -0.00310   -0.02082
  7 Cu    0.00119    0.00232   -0.00032
  8 Cu    0.00002   -0.00076    0.00053
  9 Cu    0.00053   -0.00067    0.00273
 10 Cu   -0.00040   -0.00082    0.00032
 11 Cu   -0.00126   -0.00051    0.00252
 12 Cu   -0.00044   -0.00164   -0.00081
 13 Cu    0.00122   -0.00350   -0.00565
 14 Cu    0.00023   -0.00079    0.00028
 15 Cu   -0.00104   -0.00342   -0.00402
 16 Cu    0.00072    0.00039    0.04424
 17 Cu    0.00242    0.00100    0.03749
 18 Cu    0.00031    0.00258    0.04019
 19 Cu   -0.00161    0.00198    0.04217
 20 Cu    0.00104   -0.00396    0.00253
 21 Cu    0.00845    0.00903   -0.00530
 22 Cu   -0.00458    0.01027   -0.00230
 23 Cu   -0.00057   -0.00167    0.00166
 24 Cu   -0.00067   -0.00141    0.00108
 25 Cu   -0.00053   -0.00102    0.00037
 26 Cu   -0.00036   -0.00095    0.00093
 27 Cu   -0.00054   -0.00229   -0.00093
 28 Cu    0.00022   -0.00298   -0.00044
 29 Cu    0.00005   -0.00156   -0.00051
 30 Cu    0.00018    0.00134    0.04507
 31 Cu   -0.00273    0.00093    0.04147
 32 Cu    0.00137    0.00114    0.00213
 33 Cu   -0.00418   -0.00079   -0.03436
 34 Cu   -0.00047   -0.00090   -0.00010
 35 Cu   -0.00026   -0.00046    0.00042
 36 Cu   -0.00144   -0.00151   -0.00279
 37 Cu   -0.00048   -0.00202   -0.00188
 38 Cu    0.00029    0.00402    0.04140
 39 Cu    0.00016    0.00138    0.04502
 40 Cu   -0.00387    0.00650   -0.00709
 41 Cu    0.00921    0.01041   -0.01333
 42 Cu    0.00197    0.00764   -0.02040
 43 Cu    0.00005   -0.00113    0.00045
 44 Cu   -0.00004   -0.00166    0.00083
 45 Cu   -0.00067   -0.00212   -0.00219
 46 Cu   -0.00113   -0.00064   -0.00095
 47 Cu   -0.00090   -0.00250    0.00000
 48 H    -0.00915    0.00279   -0.00054
 49 H    -0.00320    0.00421   -0.00496
 50 H     0.00555   -0.00126   -0.00612
 51 H    -0.01595   -0.00391    0.02240
 52 H     0.01635    0.01572    0.06050
 53 H    -0.00886    0.00306   -0.01233
 54 H    -0.00785    0.00093   -0.02282
 55 H    -0.00036   -0.00541   -0.00539
 56 H     0.00675   -0.01842    0.03846
 57 H    -0.00977    0.00176   -0.01194
 58 H    -0.00213    0.00537   -0.00278
 59 H    -0.00195    0.01359    0.00101
 60 H    -0.00562    0.01245   -0.00091
 61 H    -0.00551    0.00943   -0.00173
 62 H     0.00047    0.00740   -0.00026
 63 H     0.00197    0.02704    0.02114
 64 H    -0.02069    0.01747   -0.00642
 65 O    -0.01174    0.00341   -0.00257
 66 O    -0.00820    0.00565    0.05570
 67 O    -0.00669    0.01052   -0.00020
 68 O     0.00654   -0.00532    0.00992
 69 O     0.00499   -0.00574   -0.00402
 70 O    -0.00605    0.01743   -0.00421
 71 O    -0.01192    0.00407   -0.01799
 72 O    -0.00804   -0.06497   -0.02528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166948    1.486613   14.200054    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448641    3.707623   14.190931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737631    1.487234   14.202445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025373    3.707589   14.196459    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308847    4.449235   16.311642    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022725    2.232012   16.325153    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736648    4.453954   16.274027    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454709    2.231599   16.311742    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735450    5.940419   14.195542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023925    8.164782   14.202400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306792    5.934919   14.206730    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589480    8.162960   14.202517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596443    6.680883   16.307441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307769    8.912734   16.316469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683983   16.300428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305252    1.484486   14.202958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590181    3.708704   14.196926    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166017    4.453415   16.291487    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592828    2.228648   16.308540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166506    5.938039   14.198220    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451168    8.164514   14.197153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737049    8.909193   16.301467    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450093    6.683526   16.304401    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167591    8.909743   16.298412    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160065    1.280680   20.063874    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109237    2.151281   18.980900    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872319    2.109208   20.669758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840002    4.156561   19.731735    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941500    3.871446   18.605830    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616098    3.604857   20.042541    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937133    4.678768   18.950066    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436706    1.260996   20.632528    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429292    2.928621   20.434595    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402719    5.926655   20.739856    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701926    6.645601   20.935109    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803719    8.856409   20.047934    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992383    8.907826   18.995460    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635631    7.993089   20.404563    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006132    8.653813   18.980063    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630601    5.681277   20.271873    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526690    7.240136   20.506476    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297216    2.135345   19.964528    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843122    4.037073   19.594108    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099334    8.838246   19.956641    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881033    2.143101   21.004888    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010543    6.779905   21.052060    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825873    8.887418   19.980362    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138574    4.456991   19.902478    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983983    6.419584   20.834817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:22  -6.98   +inf  -266.933503    2             
iter:   2  03:38:25  -7.93  -4.89  -266.933476    2             
iter:   3  03:39:28  -8.24  -5.05  -266.933480    2             

Converged after 3 iterations.

Dipole moment: (29.826797, 8.989477, 0.082475) |e|*Ang

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

Kinetic:       -620.049512
Potential:     +464.631812
External:        +0.000000
XC:            -122.149372
Entropy (-ST):   -0.553015
Local:          +10.910101
--------------------------
Free energy:   -267.209987
Extrapolated:  -266.933480

Fermi level: -2.25304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49398    0.22938
  0   295     -2.46546    0.22331
  0   296     -2.44065    0.21679
  0   297     -2.29126    0.14860

  1   294     -2.55277    0.23811
  1   295     -2.53545    0.23599
  1   296     -2.49139    0.22889
  1   297     -2.38784    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00156    0.04358
  1 Cu    0.00302    0.00174    0.04243
  2 Cu    0.00034   -0.00202    0.04437
  3 Cu    0.00116    0.00291    0.04534
  4 Cu    0.00642   -0.00100   -0.02304
  5 Cu    0.00454    0.00770   -0.00915
  6 Cu    0.00390   -0.00337   -0.02039
  7 Cu    0.00120    0.00234    0.00064
  8 Cu   -0.00007   -0.00100   -0.00004
  9 Cu    0.00039   -0.00120    0.00286
 10 Cu   -0.00048   -0.00105   -0.00027
 11 Cu   -0.00086   -0.00088    0.00285
 12 Cu   -0.00031   -0.00176   -0.00058
 13 Cu    0.00140   -0.00310   -0.00536
 14 Cu    0.00038   -0.00107    0.00071
 15 Cu   -0.00112   -0.00293   -0.00369
 16 Cu    0.00094    0.00087    0.04478
 17 Cu    0.00242    0.00019    0.03836
 18 Cu    0.00030    0.00307    0.04071
 19 Cu   -0.00140    0.00125    0.04299
 20 Cu    0.00122   -0.00369    0.00281
 21 Cu    0.00868    0.00899   -0.00554
 22 Cu   -0.00456    0.01025   -0.00279
 23 Cu   -0.00039   -0.00134    0.00193
 24 Cu   -0.00069   -0.00114    0.00073
 25 Cu   -0.00040   -0.00101    0.00082
 26 Cu   -0.00016   -0.00058    0.00057
 27 Cu   -0.00077   -0.00250   -0.00045
 28 Cu    0.00036   -0.00303    0.00003
 29 Cu    0.00042   -0.00170    0.00003
 30 Cu    0.00032    0.00083    0.04684
 31 Cu   -0.00278    0.00173    0.04305
 32 Cu    0.00148    0.00116    0.00311
 33 Cu   -0.00433   -0.00113   -0.03401
 34 Cu   -0.00028   -0.00089   -0.00056
 35 Cu   -0.00051   -0.00085    0.00078
 36 Cu   -0.00170   -0.00168   -0.00228
 37 Cu   -0.00055   -0.00165   -0.00155
 38 Cu    0.00008    0.00455    0.04195
 39 Cu   -0.00006    0.00063    0.04595
 40 Cu   -0.00395    0.00685   -0.00673
 41 Cu    0.00910    0.01080   -0.01290
 42 Cu    0.00172    0.00767   -0.02087
 43 Cu   -0.00025   -0.00088    0.00076
 44 Cu   -0.00016   -0.00118    0.00039
 45 Cu   -0.00050   -0.00216   -0.00184
 46 Cu   -0.00125   -0.00092   -0.00061
 47 Cu   -0.00118   -0.00256    0.00029
 48 H    -0.00917    0.00289   -0.00059
 49 H    -0.00313    0.00421   -0.00494
 50 H     0.00568   -0.00117   -0.00617
 51 H    -0.01585   -0.00404    0.02244
 52 H     0.01627    0.01570    0.06163
 53 H    -0.00866    0.00329   -0.01252
 54 H    -0.00788    0.00090   -0.02264
 55 H    -0.00013   -0.00490   -0.00522
 56 H     0.00644   -0.01776    0.03806
 57 H    -0.00906    0.00008   -0.01259
 58 H    -0.00094    0.00482   -0.00283
 59 H    -0.00258    0.01349    0.00099
 60 H    -0.00555    0.01238   -0.00163
 61 H    -0.00541    0.00941   -0.00184
 62 H     0.00038    0.00730   -0.00017
 63 H    -0.00411    0.01351    0.01111
 64 H    -0.01573    0.00688   -0.00300
 65 O    -0.01153    0.00318   -0.00300
 66 O    -0.00777    0.00312    0.05424
 67 O    -0.00711    0.01044   -0.00011
 68 O     0.00716   -0.00770    0.01017
 69 O     0.00285   -0.00454   -0.00362
 70 O    -0.00494    0.01601   -0.00371
 71 O    -0.01170    0.00362   -0.01829
 72 O    -0.00864   -0.05248   -0.02225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166949    1.486618   14.200057    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448643    3.707626   14.190943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737629    1.487238   14.202448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025368    3.707592   14.196471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308846    4.449242   16.311632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022721    2.232016   16.325150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736647    4.453957   16.274033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454704    2.231599   16.311734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735448    5.940413   14.195551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023921    8.164781   14.202400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306789    5.934921   14.206728    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589477    8.162964   14.202517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596439    6.680888   16.307431    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307766    8.912736   16.316463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683990   16.300419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305245    1.484491   14.202962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590178    3.708708   14.196925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166008    4.453421   16.291469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592823    2.228651   16.308527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166505    5.938041   14.198219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451168    8.164513   14.197153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737046    8.909195   16.301453    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450086    6.683534   16.304389    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167586    8.909744   16.298406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160087    1.280675   20.063881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109258    2.151279   18.980914    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872310    2.109239   20.669785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839961    4.156503   19.731710    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941540    3.871374   18.605854    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616122    3.604850   20.042502    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937093    4.678798   18.950020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436715    1.261009   20.632537    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429258    2.928641   20.434519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402692    5.926635   20.739855    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701913    6.645582   20.935107    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803720    8.856379   20.047941    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992373    8.907803   18.995476    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635600    7.993069   20.404563    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006122    8.653768   18.980062    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630648    5.681372   20.271959    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526601    7.240182   20.506455    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297248    2.135353   19.964537    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843102    4.037024   19.594148    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099310    8.838218   19.956636    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881024    2.143143   21.004866    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010525    6.779851   21.052053    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825854    8.887405   19.980356    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138585    4.456997   19.902421    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983961    6.419240   20.834708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:29  -5.95   +inf  -266.933719    2             
iter:   2  03:45:32  -5.97  -3.99  -266.933779    2             
iter:   3  03:46:35  -6.80  -4.08  -266.933484    2             
iter:   4  03:47:38  -6.98  -4.92  -266.933476    2             
iter:   5  03:48:41  -7.70  -5.32  -266.933479    2             

Converged after 5 iterations.

Dipole moment: (29.826472, 8.993632, 0.082771) |e|*Ang

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

Kinetic:       -620.005149
Potential:     +464.593356
External:        +0.000000
XC:            -122.155104
Entropy (-ST):   -0.553025
Local:          +10.909929
--------------------------
Free energy:   -267.209991
Extrapolated:  -266.933479

Fermi level: -2.25295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49388    0.22938
  0   295     -2.46536    0.22331
  0   296     -2.44056    0.21679
  0   297     -2.29117    0.14860

  1   294     -2.55268    0.23811
  1   295     -2.53537    0.23599
  1   296     -2.49129    0.22889
  1   297     -2.38772    0.19844


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00130    0.04264
  1 Cu    0.00285    0.00129    0.04171
  2 Cu    0.00051   -0.00172    0.04342
  3 Cu    0.00127    0.00243    0.04458
  4 Cu    0.00637   -0.00081   -0.02323
  5 Cu    0.00462    0.00774   -0.00977
  6 Cu    0.00376   -0.00330   -0.02061
  7 Cu    0.00113    0.00232    0.00011
  8 Cu    0.00001   -0.00096    0.00022
  9 Cu    0.00047   -0.00096    0.00266
 10 Cu   -0.00049   -0.00101   -0.00000
 11 Cu   -0.00110   -0.00072    0.00260
 12 Cu   -0.00044   -0.00158   -0.00032
 13 Cu    0.00128   -0.00320   -0.00540
 14 Cu    0.00035   -0.00072    0.00088
 15 Cu   -0.00107   -0.00316   -0.00377
 16 Cu    0.00078    0.00058    0.04451
 17 Cu    0.00245    0.00067    0.03795
 18 Cu    0.00027    0.00277    0.04048
 19 Cu   -0.00158    0.00168    0.04263
 20 Cu    0.00109   -0.00375    0.00267
 21 Cu    0.00845    0.00900   -0.00539
 22 Cu   -0.00454    0.01026   -0.00254
 23 Cu   -0.00050   -0.00143    0.00180
 24 Cu   -0.00071   -0.00121    0.00090
 25 Cu   -0.00051   -0.00095    0.00062
 26 Cu   -0.00023   -0.00070    0.00077
 27 Cu   -0.00063   -0.00256   -0.00039
 28 Cu    0.00026   -0.00304   -0.00021
 29 Cu    0.00012   -0.00180    0.00002
 30 Cu    0.00022    0.00112    0.04597
 31 Cu   -0.00272    0.00124    0.04230
 32 Cu    0.00146    0.00115    0.00260
 33 Cu   -0.00415   -0.00101   -0.03418
 34 Cu   -0.00035   -0.00101   -0.00039
 35 Cu   -0.00035   -0.00073    0.00057
 36 Cu   -0.00154   -0.00145   -0.00213
 37 Cu   -0.00048   -0.00171   -0.00156
 38 Cu    0.00027    0.00422    0.04166
 39 Cu    0.00009    0.00107    0.04553
 40 Cu   -0.00386    0.00673   -0.00692
 41 Cu    0.00913    0.01061   -0.01312
 42 Cu    0.00191    0.00762   -0.02060
 43 Cu   -0.00003   -0.00095    0.00062
 44 Cu   -0.00009   -0.00135    0.00067
 45 Cu   -0.00071   -0.00224   -0.00194
 46 Cu   -0.00109   -0.00091   -0.00045
 47 Cu   -0.00088   -0.00260    0.00016
 48 H    -0.00935    0.00310   -0.00064
 49 H    -0.00317    0.00422   -0.00505
 50 H     0.00567   -0.00118   -0.00629
 51 H    -0.01542   -0.00409    0.02225
 52 H     0.01598    0.01592    0.06260
 53 H    -0.00864    0.00346   -0.01266
 54 H    -0.00777    0.00075   -0.02251
 55 H     0.00024   -0.00425   -0.00491
 56 H     0.00638   -0.01763    0.03811
 57 H    -0.00821   -0.00163   -0.01330
 58 H     0.00005    0.00476   -0.00269
 59 H    -0.00326    0.01348    0.00102
 60 H    -0.00538    0.01236   -0.00259
 61 H    -0.00534    0.00926   -0.00179
 62 H     0.00034    0.00732   -0.00050
 63 H    -0.01124   -0.00052   -0.00033
 64 H    -0.00912   -0.00425    0.00188
 65 O    -0.01154    0.00289   -0.00264
 66 O    -0.00842    0.00375    0.05192
 67 O    -0.00673    0.01037    0.00013
 68 O     0.00632   -0.00815    0.01030
 69 O     0.00004   -0.00147   -0.00274
 70 O    -0.00411    0.01571   -0.00196
 71 O    -0.01219    0.00366   -0.01884
 72 O    -0.00650   -0.01228   -0.01112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166951    1.486624   14.200060    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448645    3.707630   14.190956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737627    1.487243   14.202451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025361    3.707596   14.196484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308846    4.449249   16.311620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022717    2.232021   16.325148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736646    4.453961   16.274042    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454697    2.231599   16.311725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735445    5.940407   14.195562    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023916    8.164782   14.202401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306786    5.934923   14.206726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589474    8.162968   14.202518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596435    6.680893   16.307421    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307763    8.912738   16.316457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.683996   16.300410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305237    1.484497   14.202966    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590175    3.708712   14.196924    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165997    4.453427   16.291449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592817    2.228655   16.308514    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166504    5.938043   14.198217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451167    8.164513   14.197152    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737041    8.909197   16.301436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450079    6.683542   16.304376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167579    8.909746   16.298399    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160113    1.280669   20.063890    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109283    2.151276   18.980930    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872301    2.109275   20.669815    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839914    4.156435   19.731681    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941586    3.871290   18.605885    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616151    3.604842   20.042456    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937046    4.678833   18.949965    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436727    1.261026   20.632549    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429218    2.928665   20.434430    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402662    5.926608   20.739852    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701900    6.645559   20.935104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803718    8.856343   20.047950    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992362    8.907777   18.995492    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635564    7.993046   20.404564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006110    8.653716   18.980060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630685    5.681447   20.272031    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526513    7.240208   20.506441    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297287    2.135363   19.964548    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843078    4.036964   19.594190    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099282    8.838184   19.956630    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881013    2.143188   21.004840    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010510    6.779794   21.052045    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825834    8.887387   19.980353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138597    4.457003   19.902352    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983938    6.418905   20.834599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:35  -6.43   +inf  -266.933550    2             
iter:   2  03:51:38  -6.35  -4.18  -266.933621    2             
iter:   3  03:52:41  -7.23  -4.25  -266.933477    2             
iter:   4  03:53:44  -7.20  -5.18  -266.933470    2             
iter:   5  03:54:47  -8.43  -5.41  -266.933474    2             

Converged after 5 iterations.

Dipole moment: (29.826553, 8.998798, 0.082791) |e|*Ang

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

Kinetic:       -619.999335
Potential:     +464.589530
External:        +0.000000
XC:            -122.156878
Entropy (-ST):   -0.553023
Local:          +10.909722
--------------------------
Free energy:   -267.209985
Extrapolated:  -266.933474

Fermi level: -2.25284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49377    0.22938
  0   295     -2.46525    0.22331
  0   296     -2.44044    0.21679
  0   297     -2.29106    0.14860

  1   294     -2.55257    0.23811
  1   295     -2.53526    0.23599
  1   296     -2.49118    0.22889
  1   297     -2.38765    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00141    0.04312
  1 Cu    0.00290    0.00148    0.04210
  2 Cu    0.00046   -0.00185    0.04390
  3 Cu    0.00125    0.00264    0.04499
  4 Cu    0.00640   -0.00090   -0.02308
  5 Cu    0.00461    0.00773   -0.00943
  6 Cu    0.00377   -0.00334   -0.02046
  7 Cu    0.00114    0.00234    0.00041
  8 Cu   -0.00005   -0.00101    0.00010
  9 Cu    0.00044   -0.00108    0.00274
 10 Cu   -0.00048   -0.00105   -0.00014
 11 Cu   -0.00099   -0.00080    0.00267
 12 Cu   -0.00042   -0.00164   -0.00036
 13 Cu    0.00130   -0.00318   -0.00528
 14 Cu    0.00031   -0.00085    0.00084
 15 Cu   -0.00107   -0.00304   -0.00362
 16 Cu    0.00082    0.00070    0.04472
 17 Cu    0.00243    0.00048    0.03820
 18 Cu    0.00029    0.00289    0.04069
 19 Cu   -0.00152    0.00150    0.04286
 20 Cu    0.00111   -0.00370    0.00276
 21 Cu    0.00851    0.00898   -0.00541
 22 Cu   -0.00456    0.01025   -0.00260
 23 Cu   -0.00045   -0.00134    0.00188
 24 Cu   -0.00071   -0.00118    0.00088
 25 Cu   -0.00048   -0.00096    0.00079
 26 Cu   -0.00020   -0.00066    0.00077
 27 Cu   -0.00068   -0.00252   -0.00033
 28 Cu    0.00027   -0.00305    0.00007
 29 Cu    0.00019   -0.00175    0.00010
 30 Cu    0.00023    0.00100    0.04641
 31 Cu   -0.00275    0.00145    0.04269
 32 Cu    0.00146    0.00118    0.00289
 33 Cu   -0.00419   -0.00107   -0.03405
 34 Cu   -0.00030   -0.00098   -0.00046
 35 Cu   -0.00043   -0.00081    0.00070
 36 Cu   -0.00152   -0.00155   -0.00211
 37 Cu   -0.00050   -0.00168   -0.00144
 38 Cu    0.00021    0.00436    0.04189
 39 Cu    0.00005    0.00088    0.04579
 40 Cu   -0.00387    0.00681   -0.00680
 41 Cu    0.00912    0.01069   -0.01296
 42 Cu    0.00188    0.00763   -0.02063
 43 Cu   -0.00011   -0.00089    0.00077
 44 Cu   -0.00012   -0.00126    0.00056
 45 Cu   -0.00061   -0.00221   -0.00169
 46 Cu   -0.00112   -0.00093   -0.00040
 47 Cu   -0.00099   -0.00257    0.00033
 48 H    -0.00947    0.00326   -0.00070
 49 H    -0.00319    0.00421   -0.00513
 50 H     0.00582   -0.00116   -0.00646
 51 H    -0.01513   -0.00408    0.02225
 52 H     0.01579    0.01608    0.06339
 53 H    -0.00860    0.00364   -0.01276
 54 H    -0.00768    0.00062   -0.02233
 55 H     0.00050   -0.00376   -0.00472
 56 H     0.00625   -0.01725    0.03809
 57 H    -0.00744   -0.00322   -0.01394
 58 H     0.00114    0.00442   -0.00263
 59 H    -0.00388    0.01348    0.00098
 60 H    -0.00529    0.01235   -0.00338
 61 H    -0.00514    0.00927   -0.00185
 62 H     0.00030    0.00737   -0.00056
 63 H    -0.01776   -0.01391   -0.01086
 64 H    -0.00370   -0.01430    0.00574
 65 O    -0.01154    0.00260   -0.00254
 66 O    -0.00850    0.00353    0.05056
 67 O    -0.00661    0.01039    0.00035
 68 O     0.00594   -0.00903    0.01041
 69 O    -0.00243    0.00056   -0.00206
 70 O    -0.00317    0.01531   -0.00095
 71 O    -0.01230    0.00351   -0.01909
 72 O    -0.00562    0.01496   -0.00368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166952    1.486630   14.200064    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448647    3.707634   14.190972    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737624    1.487248   14.202455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025353    3.707600   14.196501    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308844    4.449258   16.311606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022712    2.232027   16.325144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736645    4.453967   16.274054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454689    2.231599   16.311714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735441    5.940400   14.195576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023910    8.164782   14.202401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306781    5.934926   14.206725    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589470    8.162975   14.202518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596429    6.680900   16.307408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307758    8.912741   16.316449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.684005   16.300399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305226    1.484504   14.202971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590172    3.708716   14.196923    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165984    4.453436   16.291424    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592810    2.228660   16.308496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166503    5.938045   14.198215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451166    8.164512   14.197151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737035    8.909199   16.301415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450070    6.683552   16.304360    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167571    8.909748   16.298391    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160145    1.280662   20.063901    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109315    2.151272   18.980951    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872289    2.109322   20.669854    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839854    4.156349   19.731644    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941644    3.871184   18.605928    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616187    3.604833   20.042397    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936986    4.678878   18.949897    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436742    1.261050   20.632565    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429166    2.928698   20.434315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402626    5.926566   20.739846    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701888    6.645529   20.935101    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803714    8.856297   20.047961    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992348    8.907744   18.995510    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635518    7.993017   20.404564    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006094    8.653649   18.980058    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630707    5.681493   20.272084    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526421    7.240201   20.506439    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297337    2.135374   19.964562    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843046    4.036885   19.594237    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099246    8.838141   19.956623    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880997    2.143243   21.004807    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010500    6.779727   21.052039    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825812    8.887362   19.980353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138612    4.457009   19.902263    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983911    6.418577   20.834487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:42  -6.07   +inf  -266.933732    2             
iter:   2  03:58:45  -5.89  -3.96  -266.933811    2             
iter:   3  03:59:48  -6.79  -4.03  -266.933466    2             
iter:   4  04:00:52  -7.08  -5.11  -266.933454    2             
iter:   5  04:01:55  -8.10  -5.39  -266.933458    2             

Converged after 5 iterations.

Dipole moment: (29.827303, 9.005532, 0.082826) |e|*Ang

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

Kinetic:       -619.992453
Potential:     +464.584842
External:        +0.000000
XC:            -122.158911
Entropy (-ST):   -0.553023
Local:          +10.909576
--------------------------
Free energy:   -267.209969
Extrapolated:  -266.933458

Fermi level: -2.25284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49376    0.22938
  0   295     -2.46525    0.22331
  0   296     -2.44044    0.21679
  0   297     -2.29105    0.14860

  1   294     -2.55256    0.23811
  1   295     -2.53526    0.23599
  1   296     -2.49118    0.22889
  1   297     -2.38763    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00139    0.04303
  1 Cu    0.00290    0.00146    0.04203
  2 Cu    0.00046   -0.00182    0.04380
  3 Cu    0.00125    0.00260    0.04490
  4 Cu    0.00640   -0.00085   -0.02307
  5 Cu    0.00460    0.00774   -0.00951
  6 Cu    0.00376   -0.00331   -0.02046
  7 Cu    0.00115    0.00234    0.00035
  8 Cu   -0.00009   -0.00103    0.00008
  9 Cu    0.00040   -0.00109    0.00254
 10 Cu   -0.00047   -0.00108   -0.00016
 11 Cu   -0.00096   -0.00083    0.00248
 12 Cu   -0.00045   -0.00168   -0.00027
 13 Cu    0.00131   -0.00324   -0.00534
 14 Cu    0.00032   -0.00084    0.00083
 15 Cu   -0.00104   -0.00310   -0.00366
 16 Cu    0.00082    0.00068    0.04467
 17 Cu    0.00243    0.00051    0.03814
 18 Cu    0.00030    0.00287    0.04064
 19 Cu   -0.00152    0.00153    0.04281
 20 Cu    0.00111   -0.00372    0.00274
 21 Cu    0.00850    0.00897   -0.00538
 22 Cu   -0.00456    0.01025   -0.00259
 23 Cu   -0.00045   -0.00129    0.00169
 24 Cu   -0.00066   -0.00115    0.00083
 25 Cu   -0.00045   -0.00095    0.00066
 26 Cu   -0.00021   -0.00067    0.00073
 27 Cu   -0.00066   -0.00252   -0.00034
 28 Cu    0.00027   -0.00299   -0.00006
 29 Cu    0.00015   -0.00179    0.00013
 30 Cu    0.00023    0.00102    0.04633
 31 Cu   -0.00275    0.00142    0.04262
 32 Cu    0.00144    0.00119    0.00284
 33 Cu   -0.00418   -0.00103   -0.03404
 34 Cu   -0.00025   -0.00104   -0.00050
 35 Cu   -0.00041   -0.00083    0.00058
 36 Cu   -0.00145   -0.00158   -0.00205
 37 Cu   -0.00049   -0.00174   -0.00147
 38 Cu    0.00021    0.00433    0.04183
 39 Cu    0.00006    0.00092    0.04573
 40 Cu   -0.00389    0.00678   -0.00683
 41 Cu    0.00913    0.01064   -0.01298
 42 Cu    0.00188    0.00762   -0.02060
 43 Cu   -0.00012   -0.00089    0.00062
 44 Cu   -0.00014   -0.00124    0.00054
 45 Cu   -0.00061   -0.00217   -0.00169
 46 Cu   -0.00107   -0.00095   -0.00037
 47 Cu   -0.00094   -0.00253    0.00027
 48 H    -0.00951    0.00341   -0.00072
 49 H    -0.00314    0.00425   -0.00518
 50 H     0.00584   -0.00104   -0.00650
 51 H    -0.01489   -0.00425    0.02224
 52 H     0.01570    0.01598    0.06421
 53 H    -0.00849    0.00380   -0.01299
 54 H    -0.00774    0.00057   -0.02223
 55 H     0.00075   -0.00323   -0.00449
 56 H     0.00609   -0.01683    0.03796
 57 H    -0.00685   -0.00464   -0.01450
 58 H     0.00199    0.00392   -0.00261
 59 H    -0.00441    0.01338    0.00097
 60 H    -0.00526    0.01224   -0.00401
 61 H    -0.00504    0.00912   -0.00188
 62 H     0.00023    0.00724   -0.00063
 63 H    -0.02343   -0.02585   -0.02001
 64 H     0.00087   -0.02351    0.00907
 65 O    -0.01115    0.00271   -0.00272
 66 O    -0.00784    0.00149    0.04948
 67 O    -0.00662    0.01021    0.00043
 68 O     0.00642   -0.01089    0.01085
 69 O    -0.00436    0.00189   -0.00147
 70 O    -0.00271    0.01428   -0.00031
 71 O    -0.01241    0.00314   -0.01915
 72 O    -0.00514    0.03466    0.00231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.166954    1.486638   14.200068    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448650    3.707638   14.190993    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737619    1.487255   14.202460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025343    3.707605   14.196523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308843    4.449270   16.311590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022706    2.232035   16.325140    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736643    4.453974   16.274069    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454679    2.231600   16.311701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735437    5.940390   14.195594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023902    8.164783   14.202402    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306776    5.934929   14.206722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589465    8.162983   14.202518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596422    6.680908   16.307393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307753    8.912744   16.316438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020996    6.684015   16.300385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305214    1.484513   14.202977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590167    3.708722   14.196922    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165967    4.453448   16.291395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592801    2.228667   16.308475    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166501    5.938049   14.198213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451165    8.164512   14.197150    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737027    8.909202   16.301389    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450058    6.683565   16.304341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167561    8.909751   16.298380    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160185    1.280655   20.063915    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109355    2.151268   18.980977    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872274    2.109380   20.669902    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839780    4.156239   19.731597    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941716    3.871050   18.605988    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616234    3.604822   20.042322    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936911    4.678934   18.949811    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436763    1.261083   20.632586    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429099    2.928741   20.434170    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402585    5.926505   20.739835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701878    6.645490   20.935098    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803706    8.856239   20.047975    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992330    8.907701   18.995528    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635461    7.992979   20.404565    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006073    8.653564   18.980055    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630704    5.681484   20.272100    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526333    7.240141   20.506456    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297400    2.135388   19.964580    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843007    4.036780   19.594290    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099202    8.838087   19.956614    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880978    2.143305   21.004768    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010498    6.779653   21.052034    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825789    8.887326   19.980358    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138630    4.457017   19.902150    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983881    6.418286   20.834380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:38  -6.17   +inf  -266.933635    2             
iter:   2  04:05:41  -6.02  -4.02  -266.933715    2             
iter:   3  04:06:44  -6.90  -4.09  -266.933445    2             
iter:   4  04:07:47  -7.20  -5.12  -266.933436    2             
iter:   5  04:08:50  -8.27  -5.44  -266.933438    2             

Converged after 5 iterations.

Dipole moment: (29.829038, 9.014302, 0.082983) |e|*Ang

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

Kinetic:       -619.990374
Potential:     +464.584534
External:        +0.000000
XC:            -122.160320
Entropy (-ST):   -0.553024
Local:          +10.909234
--------------------------
Free energy:   -267.209950
Extrapolated:  -266.933438

Fermi level: -2.25279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49371    0.22938
  0   295     -2.46520    0.22330
  0   296     -2.44039    0.21679
  0   297     -2.29100    0.14859

  1   294     -2.55252    0.23811
  1   295     -2.53522    0.23599
  1   296     -2.49113    0.22889
  1   297     -2.38756    0.19844


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00133    0.04270
  1 Cu    0.00290    0.00135    0.04176
  2 Cu    0.00047   -0.00175    0.04347
  3 Cu    0.00126    0.00249    0.04462
  4 Cu    0.00641   -0.00077   -0.02312
  5 Cu    0.00461    0.00775   -0.00969
  6 Cu    0.00373   -0.00324   -0.02053
  7 Cu    0.00116    0.00234    0.00017
  8 Cu   -0.00014   -0.00101    0.00001
  9 Cu    0.00037   -0.00099    0.00230
 10 Cu   -0.00043   -0.00105   -0.00024
 11 Cu   -0.00093   -0.00076    0.00220
 12 Cu   -0.00047   -0.00179   -0.00051
 13 Cu    0.00128   -0.00338   -0.00535
 14 Cu    0.00021   -0.00093    0.00059
 15 Cu   -0.00099   -0.00312   -0.00362
 16 Cu    0.00080    0.00061    0.04456
 17 Cu    0.00243    0.00062    0.03798
 18 Cu    0.00030    0.00281    0.04052
 19 Cu   -0.00153    0.00163    0.04264
 20 Cu    0.00110   -0.00377    0.00265
 21 Cu    0.00848    0.00897   -0.00534
 22 Cu   -0.00458    0.01026   -0.00259
 23 Cu   -0.00045   -0.00127    0.00142
 24 Cu   -0.00060   -0.00122    0.00073
 25 Cu   -0.00043   -0.00097    0.00047
 26 Cu   -0.00024   -0.00076    0.00065
 27 Cu   -0.00061   -0.00240   -0.00053
 28 Cu    0.00025   -0.00293   -0.00001
 29 Cu    0.00009   -0.00168   -0.00007
 30 Cu    0.00023    0.00109    0.04602
 31 Cu   -0.00275    0.00131    0.04235
 32 Cu    0.00142    0.00121    0.00268
 33 Cu   -0.00418   -0.00096   -0.03411
 34 Cu   -0.00021   -0.00105   -0.00059
 35 Cu   -0.00039   -0.00077    0.00039
 36 Cu   -0.00130   -0.00165   -0.00221
 37 Cu   -0.00048   -0.00186   -0.00144
 38 Cu    0.00022    0.00426    0.04171
 39 Cu    0.00007    0.00102    0.04556
 40 Cu   -0.00390    0.00673   -0.00693
 41 Cu    0.00915    0.01055   -0.01306
 42 Cu    0.00191    0.00761   -0.02056
 43 Cu   -0.00012   -0.00094    0.00044
 44 Cu   -0.00015   -0.00132    0.00045
 45 Cu   -0.00056   -0.00211   -0.00155
 46 Cu   -0.00105   -0.00093   -0.00049
 47 Cu   -0.00094   -0.00248    0.00032
 48 H    -0.00956    0.00352   -0.00077
 49 H    -0.00308    0.00423   -0.00525
 50 H     0.00591   -0.00104   -0.00660
 51 H    -0.01464   -0.00444    0.02214
 52 H     0.01557    0.01581    0.06458
 53 H    -0.00842    0.00388   -0.01326
 54 H    -0.00778    0.00048   -0.02222
 55 H     0.00096   -0.00292   -0.00433
 56 H     0.00603   -0.01671    0.03801
 57 H    -0.00640   -0.00566   -0.01493
 58 H     0.00249    0.00364   -0.00258
 59 H    -0.00481    0.01330    0.00096
 60 H    -0.00522    0.01212   -0.00448
 61 H    -0.00494    0.00902   -0.00192
 62 H     0.00015    0.00717   -0.00067
 63 H    -0.02799   -0.03489   -0.02724
 64 H     0.00418   -0.02974    0.01159
 65 O    -0.01092    0.00266   -0.00274
 66 O    -0.00735    0.00032    0.04845
 67 O    -0.00655    0.01008    0.00061
 68 O     0.00656   -0.01240    0.01119
 69 O    -0.00637    0.00332   -0.00085
 70 O    -0.00213    0.01362    0.00040
 71 O    -0.01244    0.00289   -0.01921
 72 O    -0.00438    0.05616    0.00890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166957    1.486648   14.200073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448654    3.707643   14.191017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737614    1.487264   14.202465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025331    3.707611   14.196549    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308841    4.449286   16.311570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022699    2.232045   16.325135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736641    4.453982   16.274089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454667    2.231602   16.311685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735431    5.940380   14.195615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023893    8.164784   14.202402    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306769    5.934934   14.206720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589459    8.162994   14.202518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596412    6.680918   16.307375    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307746    8.912748   16.316426    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020996    6.684027   16.300369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305198    1.484524   14.202984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590161    3.708728   14.196920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165946    4.453462   16.291358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592789    2.228676   16.308448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166498    5.938054   14.198211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451163    8.164512   14.197147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737018    8.909206   16.301357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450044    6.683581   16.304318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167548    8.909754   16.298366    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160234    1.280646   20.063932    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109405    2.151262   18.981009    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872256    2.109454   20.669962    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839689    4.156101   19.731538    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941806    3.870883   18.606068    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616292    3.604810   20.042226    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936817    4.679004   18.949704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436790    1.261127   20.632614    ( 0.0000,  0.0000,  0.0000)
  56 H      4.429015    2.928797   20.433988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402538    5.926420   20.739817    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701871    6.645438   20.935093    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803692    8.856166   20.047993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992309    8.907647   18.995546    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635390    7.992932   20.404566    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006047    8.653458   18.980050    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630662    5.681395   20.272059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526254    7.240006   20.506500    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297481    2.135404   19.964601    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842959    4.036642   19.594346    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099147    8.838018   19.956605    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880954    2.143374   21.004721    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010510    6.779571   21.052031    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825764    8.887277   19.980370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138652    4.457024   19.902007    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983848    6.418078   20.834291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:45  -6.55   +inf  -266.933478    2             
iter:   2  04:12:48  -6.46  -4.24  -266.933548    2             
iter:   3  04:13:51  -7.34  -4.31  -266.933431    2             
iter:   4  04:14:54  -7.52  -5.21  -266.933428    2             

Converged after 4 iterations.

Dipole moment: (29.832238, 9.025610, 0.083233) |e|*Ang

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

Kinetic:       -619.986839
Potential:     +464.582942
External:        +0.000000
XC:            -122.161621
Entropy (-ST):   -0.553029
Local:          +10.908605
--------------------------
Free energy:   -267.209942
Extrapolated:  -266.933428

Fermi level: -2.25277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49369    0.22938
  0   295     -2.46517    0.22330
  0   296     -2.44036    0.21679
  0   297     -2.29096    0.14859

  1   294     -2.55248    0.23811
  1   295     -2.53519    0.23599
  1   296     -2.49109    0.22889
  1   297     -2.38748    0.19842


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00129    0.04228
  1 Cu    0.00290    0.00130    0.04136
  2 Cu    0.00048   -0.00171    0.04305
  3 Cu    0.00125    0.00244    0.04421
  4 Cu    0.00640   -0.00073   -0.02334
  5 Cu    0.00460    0.00777   -0.01001
  6 Cu    0.00372   -0.00321   -0.02077
  7 Cu    0.00117    0.00235   -0.00014
  8 Cu   -0.00019   -0.00104   -0.00029
  9 Cu    0.00030   -0.00099    0.00178
 10 Cu   -0.00041   -0.00110   -0.00055
 11 Cu   -0.00086   -0.00079    0.00165
 12 Cu   -0.00050   -0.00190   -0.00083
 13 Cu    0.00127   -0.00351   -0.00571
 14 Cu    0.00017   -0.00101    0.00014
 15 Cu   -0.00093   -0.00319   -0.00394
 16 Cu    0.00081    0.00057    0.04420
 17 Cu    0.00244    0.00066    0.03760
 18 Cu    0.00029    0.00276    0.04015
 19 Cu   -0.00154    0.00166    0.04226
 20 Cu    0.00111   -0.00378    0.00238
 21 Cu    0.00847    0.00896   -0.00555
 22 Cu   -0.00457    0.01027   -0.00283
 23 Cu   -0.00046   -0.00116    0.00091
 24 Cu   -0.00053   -0.00118    0.00041
 25 Cu   -0.00038   -0.00095    0.00008
 26 Cu   -0.00025   -0.00079    0.00033
 27 Cu   -0.00056   -0.00233   -0.00090
 28 Cu    0.00025   -0.00288   -0.00037
 29 Cu    0.00005   -0.00163   -0.00042
 30 Cu    0.00024    0.00114    0.04562
 31 Cu   -0.00274    0.00127    0.04195
 32 Cu    0.00141    0.00125    0.00237
 33 Cu   -0.00417   -0.00091   -0.03436
 34 Cu   -0.00013   -0.00113   -0.00092
 35 Cu   -0.00036   -0.00079   -0.00002
 36 Cu   -0.00118   -0.00173   -0.00250
 37 Cu   -0.00046   -0.00197   -0.00173
 38 Cu    0.00023    0.00421    0.04133
 39 Cu    0.00007    0.00105    0.04517
 40 Cu   -0.00392    0.00671   -0.00721
 41 Cu    0.00915    0.01051   -0.01332
 42 Cu    0.00190    0.00759   -0.02077
 43 Cu   -0.00014   -0.00094    0.00004
 44 Cu   -0.00018   -0.00128    0.00013
 45 Cu   -0.00053   -0.00205   -0.00178
 46 Cu   -0.00101   -0.00092   -0.00079
 47 Cu   -0.00090   -0.00243   -0.00002
 48 H    -0.00954    0.00358   -0.00077
 49 H    -0.00297    0.00424   -0.00532
 50 H     0.00594   -0.00105   -0.00663
 51 H    -0.01443   -0.00479    0.02204
 52 H     0.01557    0.01538    0.06451
 53 H    -0.00836    0.00387   -0.01362
 54 H    -0.00792    0.00043   -0.02231
 55 H     0.00109   -0.00284   -0.00421
 56 H     0.00602   -0.01674    0.03810
 57 H    -0.00633   -0.00602   -0.01512
 58 H     0.00244    0.00338   -0.00255
 59 H    -0.00497    0.01314    0.00097
 60 H    -0.00526    0.01191   -0.00459
 61 H    -0.00490    0.00888   -0.00196
 62 H     0.00005    0.00700   -0.00065
 63 H    -0.03007   -0.03847   -0.03034
 64 H     0.00504   -0.03152    0.01250
 65 O    -0.01037    0.00293   -0.00287
 66 O    -0.00604   -0.00198    0.04817
 67 O    -0.00658    0.00972    0.00081
 68 O     0.00737   -0.01464    0.01183
 69 O    -0.00788    0.00396   -0.00031
 70 O    -0.00205    0.01278    0.00069
 71 O    -0.01237    0.00249   -0.01897
 72 O    -0.00424    0.07021    0.01382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166959    1.486660   14.200077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448658    3.707650   14.191046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737608    1.487274   14.202470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025316    3.707618   14.196580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308838    4.449304   16.311546    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022689    2.232058   16.325129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736639    4.453993   16.274114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454652    2.231603   16.311664    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735425    5.940367   14.195640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023881    8.164785   14.202401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306761    5.934939   14.206715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589451    8.163007   14.202516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596401    6.680930   16.307351    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307737    8.912753   16.316410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020996    6.684043   16.300348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305179    1.484538   14.202991    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590153    3.708736   14.196917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165921    4.453479   16.291313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592775    2.228686   16.308415    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166495    5.938060   14.198206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451160    8.164512   14.197143    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737006    8.909210   16.301318    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450026    6.683600   16.304288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167533    8.909758   16.298349    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160295    1.280637   20.063953    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109467    2.151256   18.981048    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872235    2.109546   20.670035    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839579    4.155929   19.731464    ( 0.0000,  0.0000,  0.0000)
  52 H      3.941916    3.870674   18.606173    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616366    3.604796   20.042106    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936699    4.679090   18.949572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436826    1.261185   20.632650    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428910    2.928868   20.433762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402483    5.926304   20.739791    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701867    6.645371   20.935088    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803671    8.856075   20.048014    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992283    8.907579   18.995564    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635303    7.992871   20.404566    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006015    8.653325   18.980043    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630568    5.681201   20.271941    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526188    7.239777   20.506578    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297583    2.135425   19.964628    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842904    4.036459   19.594407    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099078    8.837932   19.956595    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880926    2.143446   21.004665    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010541    6.779482   21.052033    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825738    8.887209   19.980392    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138678    4.457031   19.901828    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983813    6.417999   20.834235    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:41  -6.77   +inf  -266.933545    2             
iter:   2  04:19:43  -6.63  -4.32  -266.933443    2             
iter:   3  04:20:46  -7.58  -4.38  -266.933437    2             

Converged after 3 iterations.

Dipole moment: (29.837401, 9.039949, 0.083405) |e|*Ang

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

Kinetic:       -619.984040
Potential:     +464.581919
External:        +0.000000
XC:            -122.162297
Entropy (-ST):   -0.553032
Local:          +10.907498
--------------------------
Free energy:   -267.209953
Extrapolated:  -266.933437

Fermi level: -2.25274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49366    0.22938
  0   295     -2.46514    0.22330
  0   296     -2.44033    0.21678
  0   297     -2.29093    0.14858

  1   294     -2.55246    0.23811
  1   295     -2.53517    0.23599
  1   296     -2.49107    0.22888
  1   297     -2.38745    0.19841


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00098    0.04115
  1 Cu    0.00291    0.00075    0.04044
  2 Cu    0.00046   -0.00140    0.04190
  3 Cu    0.00134    0.00190    0.04325
  4 Cu    0.00651   -0.00033   -0.02309
  5 Cu    0.00472    0.00769   -0.01032
  6 Cu    0.00360   -0.00282   -0.02058
  7 Cu    0.00121    0.00224   -0.00046
  8 Cu   -0.00023   -0.00077    0.00049
  9 Cu    0.00029   -0.00037    0.00198
 10 Cu   -0.00028   -0.00085    0.00018
 11 Cu   -0.00086   -0.00025    0.00170
 12 Cu   -0.00053   -0.00204   -0.00170
 13 Cu    0.00115   -0.00372   -0.00578
 14 Cu   -0.00006   -0.00116   -0.00077
 15 Cu   -0.00078   -0.00315   -0.00386
 16 Cu    0.00072    0.00028    0.04414
 17 Cu    0.00233    0.00119    0.03734
 18 Cu    0.00039    0.00247    0.04007
 19 Cu   -0.00152    0.00220    0.04199
 20 Cu    0.00101   -0.00413    0.00255
 21 Cu    0.00848    0.00906   -0.00474
 22 Cu   -0.00467    0.01038   -0.00204
 23 Cu   -0.00045   -0.00136    0.00093
 24 Cu   -0.00043   -0.00173    0.00090
 25 Cu   -0.00033   -0.00120    0.00019
 26 Cu   -0.00035   -0.00148    0.00088
 27 Cu   -0.00043   -0.00220   -0.00155
 28 Cu    0.00020   -0.00284   -0.00021
 29 Cu   -0.00006   -0.00149   -0.00115
 30 Cu    0.00015    0.00145    0.04452
 31 Cu   -0.00284    0.00073    0.04102
 32 Cu    0.00123    0.00117    0.00205
 33 Cu   -0.00417   -0.00047   -0.03412
 34 Cu   -0.00015   -0.00097   -0.00026
 35 Cu   -0.00030   -0.00017    0.00022
 36 Cu   -0.00085   -0.00182   -0.00311
 37 Cu   -0.00039   -0.00212   -0.00166
 38 Cu    0.00022    0.00392    0.04125
 39 Cu    0.00016    0.00158    0.04487
 40 Cu   -0.00399    0.00631   -0.00704
 41 Cu    0.00930    0.01010   -0.01313
 42 Cu    0.00197    0.00767   -0.01990
 43 Cu   -0.00015   -0.00128    0.00026
 44 Cu   -0.00012   -0.00190    0.00074
 45 Cu   -0.00044   -0.00195   -0.00149
 46 Cu   -0.00098   -0.00097   -0.00134
 47 Cu   -0.00086   -0.00238    0.00017
 48 H    -0.00945    0.00356   -0.00080
 49 H    -0.00276    0.00419   -0.00537
 50 H     0.00598   -0.00121   -0.00663
 51 H    -0.01428   -0.00543    0.02180
 52 H     0.01567    0.01450    0.06372
 53 H    -0.00828    0.00366   -0.01413
 54 H    -0.00817    0.00040   -0.02257
 55 H     0.00114   -0.00319   -0.00418
 56 H     0.00609   -0.01721    0.03824
 57 H    -0.00674   -0.00547   -0.01499
 58 H     0.00162    0.00339   -0.00253
 59 H    -0.00484    0.01290    0.00099
 60 H    -0.00535    0.01158   -0.00427
 61 H    -0.00495    0.00877   -0.00202
 62 H    -0.00009    0.00674   -0.00051
 63 H    -0.02893   -0.03445   -0.02796
 64 H     0.00258   -0.02663    0.01133
 65 O    -0.00955    0.00335   -0.00337
 66 O    -0.00405   -0.00534    0.04801
 67 O    -0.00680    0.00920    0.00081
 68 O     0.00872   -0.01787    0.01258
 69 O    -0.00927    0.00406    0.00013
 70 O    -0.00213    0.01171    0.00039
 71 O    -0.01206    0.00190   -0.01877
 72 O    -0.00485    0.07999    0.01752

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.166962    1.486675   14.200084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448662    3.707659   14.191080    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737600    1.487286   14.202477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025298    3.707628   14.196615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308834    4.449326   16.311512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022677    2.232073   16.325120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736635    4.454006   16.274140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454633    2.231605   16.311638    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735416    5.940351   14.195670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023867    8.164786   14.202401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306751    5.934946   14.206709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589442    8.163021   14.202515    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596387    6.680945   16.307320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307726    8.912759   16.316390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020995    6.684062   16.300321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305156    1.484555   14.203000    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590144    3.708747   14.196913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165891    4.453500   16.291255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592758    2.228699   16.308374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166491    5.938067   14.198200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451157    8.164511   14.197139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736992    8.909216   16.301270    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450005    6.683624   16.304251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167514    8.909764   16.298328    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160370    1.280626   20.063978    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109546    2.151247   18.981095    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872208    2.109660   20.670126    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839445    4.155713   19.731371    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942052    3.870413   18.606303    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616458    3.604780   20.041953    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936554    4.679195   18.949409    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436873    1.261259   20.632696    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428779    2.928958   20.433481    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402419    5.926153   20.739755    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701866    6.645285   20.935082    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803642    8.855960   20.048041    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992251    8.907494   18.995583    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635196    7.992796   20.404566    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005973    8.653160   18.980035    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630416    5.680890   20.271739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526130    7.239448   20.506695    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297714    2.135451   19.964659    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842846    4.036212   19.594472    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098994    8.837822   19.956583    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880898    2.143512   21.004602    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010601    6.779384   21.052042    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825710    8.887115   19.980424    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138712    4.457035   19.901607    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983773    6.418102   20.834227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:43  -6.23   +inf  -266.933605    2             
iter:   2  04:25:46  -6.70  -4.31  -266.933478    2             
iter:   3  04:26:49  -7.40  -4.41  -266.933474    2             
iter:   4  04:27:53  -7.00  -4.90  -266.933457    2             
iter:   5  04:28:56  -7.82  -5.20  -266.933459    2             

Converged after 5 iterations.

Dipole moment: (29.845262, 9.059494, 0.083564) |e|*Ang

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

Kinetic:       -619.976672
Potential:     +464.575328
External:        +0.000000
XC:            -122.163123
Entropy (-ST):   -0.553030
Local:          +10.907523
--------------------------
Free energy:   -267.209974
Extrapolated:  -266.933459

Fermi level: -2.25264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49356    0.22938
  0   295     -2.46502    0.22330
  0   296     -2.44022    0.21678
  0   297     -2.29081    0.14857

  1   294     -2.55233    0.23811
  1   295     -2.53504    0.23599
  1   296     -2.49094    0.22888
  1   297     -2.38734    0.19841


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00079    0.04117
  1 Cu    0.00291    0.00054    0.04052
  2 Cu    0.00045   -0.00121    0.04191
  3 Cu    0.00133    0.00169    0.04331
  4 Cu    0.00650   -0.00039   -0.02290
  5 Cu    0.00469    0.00780   -0.01037
  6 Cu    0.00356   -0.00295   -0.02041
  7 Cu    0.00125    0.00234   -0.00047
  8 Cu   -0.00034   -0.00081   -0.00012
  9 Cu    0.00027   -0.00050    0.00115
 10 Cu   -0.00027   -0.00085   -0.00040
 11 Cu   -0.00088   -0.00041    0.00083
 12 Cu   -0.00063   -0.00219   -0.00173
 13 Cu    0.00112   -0.00399   -0.00608
 14 Cu   -0.00014   -0.00120   -0.00097
 15 Cu   -0.00080   -0.00338   -0.00426
 16 Cu    0.00072    0.00007    0.04427
 17 Cu    0.00233    0.00141    0.03742
 18 Cu    0.00038    0.00226    0.04022
 19 Cu   -0.00152    0.00243    0.04209
 20 Cu    0.00099   -0.00398    0.00267
 21 Cu    0.00841    0.00896   -0.00449
 22 Cu   -0.00466    0.01029   -0.00187
 23 Cu   -0.00048   -0.00131    0.00006
 24 Cu   -0.00036   -0.00155    0.00031
 25 Cu   -0.00037   -0.00109   -0.00064
 26 Cu   -0.00039   -0.00122    0.00025
 27 Cu   -0.00040   -0.00197   -0.00190
 28 Cu    0.00017   -0.00257   -0.00062
 29 Cu   -0.00019   -0.00136   -0.00125
 30 Cu    0.00016    0.00164    0.04457
 31 Cu   -0.00284    0.00051    0.04107
 32 Cu    0.00120    0.00128    0.00209
 33 Cu   -0.00413   -0.00058   -0.03395
 34 Cu   -0.00010   -0.00107   -0.00088
 35 Cu   -0.00030   -0.00039   -0.00061
 36 Cu   -0.00072   -0.00196   -0.00352
 37 Cu   -0.00040   -0.00240   -0.00201
 38 Cu    0.00022    0.00371    0.04137
 39 Cu    0.00016    0.00180    0.04495
 40 Cu   -0.00401    0.00645   -0.00694
 41 Cu    0.00932    0.01015   -0.01300
 42 Cu    0.00203    0.00755   -0.01966
 43 Cu   -0.00012   -0.00121   -0.00060
 44 Cu   -0.00020   -0.00172    0.00011
 45 Cu   -0.00046   -0.00172   -0.00168
 46 Cu   -0.00093   -0.00083   -0.00153
 47 Cu   -0.00087   -0.00213   -0.00024
 48 H    -0.00973    0.00353   -0.00087
 49 H    -0.00302    0.00409   -0.00555
 50 H     0.00635   -0.00160   -0.00718
 51 H    -0.01302   -0.00464    0.02182
 52 H     0.01551    0.01518    0.06118
 53 H    -0.00901    0.00330   -0.01398
 54 H    -0.00775    0.00005   -0.02244
 55 H     0.00075   -0.00451   -0.00474
 56 H     0.00739   -0.01900    0.04069
 57 H    -0.00721   -0.00311   -0.01421
 58 H    -0.00034    0.00349   -0.00265
 59 H    -0.00415    0.01337    0.00081
 60 H    -0.00551    0.01180   -0.00346
 61 H    -0.00459    0.00876   -0.00189
 62 H    -0.00001    0.00729   -0.00038
 63 H    -0.02186   -0.01997   -0.01658
 64 H    -0.00421   -0.01302    0.00577
 65 O    -0.01122    0.00252   -0.00222
 66 O    -0.00740    0.00383    0.05070
 67 O    -0.00562    0.01004    0.00068
 68 O     0.00516   -0.01009    0.01132
 69 O    -0.00436    0.00210   -0.00072
 70 O    -0.00276    0.01521   -0.00036
 71 O    -0.01178    0.00371   -0.01943
 72 O    -0.00198    0.04622    0.01071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.166965    1.486695   14.200092    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448667    3.707672   14.191119    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737591    1.487303   14.202484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025276    3.707642   14.196655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308828    4.449352   16.311468    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022662    2.232090   16.325108    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736630    4.454021   16.274169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454611    2.231607   16.311605    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735406    5.940332   14.195701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023851    8.164786   14.202398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306739    5.934953   14.206699    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589429    8.163037   14.202512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596370    6.680965   16.307277    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307712    8.912769   16.316364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020994    6.684086   16.300284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305127    1.484575   14.203011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590133    3.708761   14.196904    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165855    4.453525   16.291180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592736    2.228713   16.308321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166485    5.938074   14.198189    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451152    8.164509   14.197132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736975    8.909225   16.301210    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449979    6.683654   16.304202    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167491    8.909772   16.298300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160463    1.280614   20.064009    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109644    2.151236   18.981154    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872177    2.109800   20.670238    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839285    4.155443   19.731252    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942219    3.870084   18.606456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616571    3.604757   20.041761    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936374    4.679324   18.949208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436932    1.261350   20.632754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428618    2.929067   20.433136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402341    5.925964   20.739711    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701860    6.645176   20.935074    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803604    8.855817   20.048073    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992211    8.907385   18.995606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635065    7.992699   20.404566    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005921    8.652953   18.980025    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630213    5.680481   20.271468    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526061    7.239037   20.506842    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297878    2.135482   19.964700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842771    4.035913   19.594550    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098892    8.837684   19.956570    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880855    2.143601   21.004522    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010678    6.779266   21.052057    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825677    8.886999   19.980466    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138756    4.457042   19.901331    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983736    6.418318   20.834257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:41  -5.88   +inf  -266.933897    2             
iter:   2  04:32:44  -5.99  -3.98  -266.933596    2             
iter:   3  04:33:47  -6.82  -4.07  -266.933478    2             
iter:   4  04:34:50  -6.64  -4.78  -266.933466    2             
iter:   5  04:35:53  -7.45  -5.01  -266.933459    2             

Converged after 5 iterations.

Dipole moment: (29.855405, 9.082882, 0.083731) |e|*Ang

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

Kinetic:       -619.991401
Potential:     +464.588586
External:        +0.000000
XC:            -122.160906
Entropy (-ST):   -0.553041
Local:          +10.906783
--------------------------
Free energy:   -267.209979
Extrapolated:  -266.933459

Fermi level: -2.25290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49379    0.22938
  0   295     -2.46527    0.22330
  0   296     -2.44047    0.21678
  0   297     -2.29106    0.14857

  1   294     -2.55260    0.23811
  1   295     -2.53535    0.23600
  1   296     -2.49120    0.22888
  1   297     -2.38748    0.19836


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00058    0.03952
  1 Cu    0.00292    0.00023    0.03900
  2 Cu    0.00044   -0.00099    0.04024
  3 Cu    0.00135    0.00138    0.04176
  4 Cu    0.00653   -0.00006   -0.02351
  5 Cu    0.00471    0.00782   -0.01136
  6 Cu    0.00350   -0.00266   -0.02108
  7 Cu    0.00129    0.00233   -0.00143
  8 Cu   -0.00044   -0.00073   -0.00002
  9 Cu    0.00022   -0.00019    0.00074
 10 Cu   -0.00020   -0.00076   -0.00027
 11 Cu   -0.00083   -0.00016    0.00038
 12 Cu   -0.00074   -0.00233   -0.00159
 13 Cu    0.00106   -0.00424   -0.00557
 14 Cu   -0.00025   -0.00129   -0.00094
 15 Cu   -0.00068   -0.00348   -0.00369
 16 Cu    0.00069   -0.00013    0.04324
 17 Cu    0.00231    0.00170    0.03625
 18 Cu    0.00040    0.00206    0.03917
 19 Cu   -0.00153    0.00271    0.04092
 20 Cu    0.00096   -0.00422    0.00195
 21 Cu    0.00839    0.00899   -0.00486
 22 Cu   -0.00469    0.01035   -0.00232
 23 Cu   -0.00050   -0.00134   -0.00039
 24 Cu   -0.00025   -0.00179    0.00036
 25 Cu   -0.00032   -0.00118   -0.00095
 26 Cu   -0.00044   -0.00155    0.00030
 27 Cu   -0.00035   -0.00176   -0.00171
 28 Cu    0.00013   -0.00249   -0.00007
 29 Cu   -0.00032   -0.00121   -0.00104
 30 Cu    0.00014    0.00186    0.04296
 31 Cu   -0.00286    0.00020    0.03954
 32 Cu    0.00111    0.00130    0.00114
 33 Cu   -0.00412   -0.00026   -0.03461
 34 Cu   -0.00002   -0.00106   -0.00078
 35 Cu   -0.00026   -0.00014   -0.00088
 36 Cu   -0.00044   -0.00205   -0.00325
 37 Cu   -0.00038   -0.00268   -0.00144
 38 Cu    0.00024    0.00350    0.04031
 39 Cu    0.00019    0.00207    0.04377
 40 Cu   -0.00407    0.00617   -0.00766
 41 Cu    0.00938    0.00982   -0.01368
 42 Cu    0.00206    0.00755   -0.02000
 43 Cu   -0.00013   -0.00135   -0.00090
 44 Cu   -0.00021   -0.00199    0.00021
 45 Cu   -0.00038   -0.00165   -0.00092
 46 Cu   -0.00082   -0.00079   -0.00126
 47 Cu   -0.00085   -0.00205    0.00035
 48 H    -0.00965    0.00339   -0.00086
 49 H    -0.00287    0.00406   -0.00554
 50 H     0.00636   -0.00199   -0.00729
 51 H    -0.01250   -0.00493    0.02173
 52 H     0.01562    0.01453    0.05906
 53 H    -0.00924    0.00290   -0.01436
 54 H    -0.00782   -0.00011   -0.02268
 55 H     0.00044   -0.00585   -0.00511
 56 H     0.00812   -0.02046    0.04207
 57 H    -0.00834   -0.00032   -0.01324
 58 H    -0.00278    0.00374   -0.00271
 59 H    -0.00327    0.01333    0.00078
 60 H    -0.00574    0.01152   -0.00225
 61 H    -0.00456    0.00862   -0.00187
 62 H    -0.00012    0.00724   -0.00004
 63 H    -0.01196    0.00144   -0.00013
 64 H    -0.01387    0.00541   -0.00094
 65 O    -0.01088    0.00313   -0.00257
 66 O    -0.00668    0.00294    0.05242
 67 O    -0.00555    0.00972    0.00038
 68 O     0.00563   -0.00955    0.01164
 69 O    -0.00152   -0.00071   -0.00123
 70 O    -0.00374    0.01531   -0.00186
 71 O    -0.01125    0.00369   -0.01953
 72 O    -0.00312    0.01309    0.00369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166967    1.486719   14.200101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448673    3.707691   14.191160    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737580    1.487323   14.202492    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025249    3.707660   14.196698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308821    4.449383   16.311412    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022642    2.232109   16.325093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736622    4.454038   16.274202    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454585    2.231610   16.311565    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735393    5.940308   14.195735    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023832    8.164785   14.202392    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306725    5.934962   14.206680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589414    8.163056   14.202506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596350    6.680993   16.307222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307694    8.912783   16.316331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020990    6.684118   16.300236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305093    1.484600   14.203022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590119    3.708781   14.196888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165814    4.453555   16.291086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592710    2.228728   16.308256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166479    5.938083   14.198171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451146    8.164506   14.197121    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736954    8.909238   16.301139    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449948    6.683691   16.304139    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167463    8.909784   16.298266    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160578    1.280598   20.064047    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109768    2.151221   18.981225    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872139    2.109971   20.670375    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839097    4.155108   19.731100    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942425    3.869669   18.606625    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616711    3.604727   20.041519    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936151    4.679482   18.948958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437005    1.261456   20.632825    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428424    2.929195   20.432716    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402241    5.925740   20.739660    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701840    6.645038   20.935065    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803560    8.855637   20.048113    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992160    8.907246   18.995638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634904    7.992577   20.404567    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005854    8.652696   18.980015    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629991    5.680041   20.271179    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525938    7.238601   20.506998    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298083    2.135522   19.964751    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842681    4.035549   19.594648    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098770    8.837509   19.956553    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880797    2.143718   21.004425    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010767    6.779114   21.052077    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825635    8.886856   19.980516    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138816    4.457052   19.900986    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983698    6.418535   20.834304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:35  -5.36   +inf  -266.935243    3             
iter:   2  04:38:38  -5.30  -3.66  -266.934285    2             
iter:   3  04:39:41  -6.17  -3.74  -266.933479    2             
iter:   4  04:40:44  -6.39  -4.65  -266.933417    2             
iter:   5  04:41:47  -7.05  -4.95  -266.933420    2             
iter:   6  04:42:51  -7.89  -4.89  -266.933433    2             

Converged after 6 iterations.

Dipole moment: (29.867454, 9.112312, 0.082727) |e|*Ang

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

Kinetic:       -619.984109
Potential:     +464.581000
External:        +0.000000
XC:            -122.161024
Entropy (-ST):   -0.553004
Local:          +10.907201
--------------------------
Free energy:   -267.209936
Extrapolated:  -266.933433

Fermi level: -2.25286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49370    0.22937
  0   295     -2.46520    0.22329
  0   296     -2.44041    0.21677
  0   297     -2.29098    0.14854

  1   294     -2.55252    0.23811
  1   295     -2.53527    0.23599
  1   296     -2.49112    0.22887
  1   297     -2.38765    0.19845


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00085    0.04226
  1 Cu    0.00287    0.00069    0.04169
  2 Cu    0.00049   -0.00125    0.04300
  3 Cu    0.00126    0.00181    0.04446
  4 Cu    0.00641   -0.00001   -0.02200
  5 Cu    0.00458    0.00784   -0.00970
  6 Cu    0.00352   -0.00266   -0.01952
  7 Cu    0.00128    0.00235    0.00031
  8 Cu   -0.00063   -0.00100   -0.00016
  9 Cu    0.00013   -0.00044    0.00057
 10 Cu   -0.00024   -0.00097   -0.00039
 11 Cu   -0.00073   -0.00039    0.00030
 12 Cu   -0.00088   -0.00223    0.00002
 13 Cu    0.00117   -0.00421   -0.00458
 14 Cu   -0.00015   -0.00106    0.00067
 15 Cu   -0.00074   -0.00345   -0.00284
 16 Cu    0.00076    0.00015    0.04553
 17 Cu    0.00245    0.00130    0.03865
 18 Cu    0.00028    0.00234    0.04150
 19 Cu   -0.00158    0.00229    0.04333
 20 Cu    0.00103   -0.00420    0.00341
 21 Cu    0.00830    0.00890   -0.00369
 22 Cu   -0.00461    0.01027   -0.00130
 23 Cu   -0.00045   -0.00110   -0.00037
 24 Cu   -0.00018   -0.00156    0.00046
 25 Cu   -0.00031   -0.00101   -0.00080
 26 Cu   -0.00038   -0.00123    0.00036
 27 Cu   -0.00048   -0.00177   -0.00039
 28 Cu    0.00013   -0.00248    0.00077
 29 Cu   -0.00036   -0.00138    0.00062
 30 Cu    0.00024    0.00160    0.04571
 31 Cu   -0.00273    0.00064    0.04225
 32 Cu    0.00123    0.00135    0.00291
 33 Cu   -0.00406   -0.00028   -0.03313
 34 Cu    0.00019   -0.00128   -0.00081
 35 Cu   -0.00030   -0.00049   -0.00083
 36 Cu   -0.00041   -0.00199   -0.00190
 37 Cu   -0.00045   -0.00267   -0.00043
 38 Cu    0.00028    0.00376    0.04257
 39 Cu    0.00010    0.00167    0.04612
 40 Cu   -0.00403    0.00622   -0.00624
 41 Cu    0.00925    0.00972   -0.01221
 42 Cu    0.00205    0.00747   -0.01891
 43 Cu   -0.00020   -0.00114   -0.00082
 44 Cu   -0.00036   -0.00165    0.00022
 45 Cu   -0.00035   -0.00168    0.00019
 46 Cu   -0.00068   -0.00091    0.00016
 47 Cu   -0.00089   -0.00202    0.00116
 48 H    -0.00980    0.00322   -0.00090
 49 H    -0.00300    0.00399   -0.00549
 50 H     0.00640   -0.00239   -0.00774
 51 H    -0.01153   -0.00423    0.02174
 52 H     0.01545    0.01508    0.05686
 53 H    -0.00978    0.00273   -0.01450
 54 H    -0.00751   -0.00038   -0.02286
 55 H    -0.00006   -0.00745   -0.00580
 56 H     0.00946   -0.02237    0.04469
 57 H    -0.00910    0.00287   -0.01220
 58 H    -0.00528    0.00395   -0.00290
 59 H    -0.00233    0.01372    0.00061
 60 H    -0.00595    0.01158   -0.00107
 61 H    -0.00429    0.00843   -0.00173
 62 H    -0.00012    0.00765    0.00027
 63 H    -0.00021    0.02470    0.01871
 64 H    -0.02369    0.02415   -0.00874
 65 O    -0.01255    0.00278   -0.00256
 66 O    -0.00908    0.01011    0.05333
 67 O    -0.00463    0.01038   -0.00047
 68 O     0.00333   -0.00268    0.01048
 69 O     0.00445   -0.00410   -0.00270
 70 O    -0.00450    0.01810   -0.00367
 71 O    -0.01100    0.00491   -0.02080
 72 O    -0.00322   -0.04476   -0.01125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.166968    1.486750   14.200110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448679    3.707714   14.191205    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737567    1.487349   14.202501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025217    3.707683   14.196744    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308809    4.449421   16.311348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022616    2.232130   16.325081    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736610    4.454061   16.274247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454553    2.231612   16.311520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735377    5.940281   14.195770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023810    8.164783   14.202385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306707    5.934974   14.206654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589394    8.163078   14.202498    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596326    6.681029   16.307157    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307672    8.912802   16.316296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020984    6.684159   16.300183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305052    1.484631   14.203036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590102    3.708805   14.196865    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165765    4.453591   16.290973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592678    2.228744   16.308182    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166470    5.938094   14.198144    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451138    8.164501   14.197107    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736928    8.909255   16.301060    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449911    6.683736   16.304068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167427    8.909801   16.298228    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160721    1.280577   20.064094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.109923    2.151200   18.981313    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872094    2.110178   20.670542    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838878    4.154694   19.730907    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942679    3.869150   18.606803    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616881    3.604685   20.041215    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935877    4.679676   18.948649    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437093    1.261571   20.632909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.428196    2.929337   20.432215    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402111    5.925489   20.739608    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701788    6.644865   20.935052    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803513    8.855414   20.048160    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992094    8.907069   18.995688    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634708    7.992421   20.404569    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005771    8.652376   18.980005    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629802    5.679678   20.270966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525697    7.238230   20.507127    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298331    2.135570   19.964816    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842559    4.035139   19.594775    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098627    8.837293   19.956528    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880709    2.143906   21.004299    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010839    6.778901   21.052096    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825577    8.886693   19.980565    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138897    4.457072   19.900549    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983658    6.418459   20.834297    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:42  -5.62   +inf  -266.933764    2             
iter:   2  04:45:45  -5.85  -3.91  -266.933768    2             
iter:   3  04:46:48  -6.64  -3.99  -266.933389    2             
iter:   4  04:47:51  -6.71  -4.71  -266.933372    2             
iter:   5  04:48:54  -6.93  -4.88  -266.933384    2             
iter:   6  04:49:57  -7.85  -4.98  -266.933384    2             

Converged after 6 iterations.

Dipole moment: (29.879683, 9.147278, 0.082915) |e|*Ang

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

Kinetic:       -620.008623
Potential:     +464.602728
External:        +0.000000
XC:            -122.158025
Entropy (-ST):   -0.553016
Local:          +10.907045
--------------------------
Free energy:   -267.209892
Extrapolated:  -266.933384

Fermi level: -2.25324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49405    0.22936
  0   295     -2.46557    0.22329
  0   296     -2.44077    0.21677
  0   297     -2.29134    0.14853

  1   294     -2.55290    0.23810
  1   295     -2.53572    0.23600
  1   296     -2.49150    0.22887
  1   297     -2.38784    0.19837


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00077    0.04066
  1 Cu    0.00285    0.00057    0.04016
  2 Cu    0.00051   -0.00115    0.04139
  3 Cu    0.00126    0.00168    0.04292
  4 Cu    0.00640    0.00012   -0.02308
  5 Cu    0.00456    0.00791   -0.01095
  6 Cu    0.00345   -0.00258   -0.02064
  7 Cu    0.00129    0.00240   -0.00093
  8 Cu   -0.00075   -0.00104   -0.00067
  9 Cu    0.00009   -0.00045   -0.00029
 10 Cu   -0.00018   -0.00100   -0.00090
 11 Cu   -0.00063   -0.00041   -0.00053
 12 Cu   -0.00104   -0.00236    0.00062
 13 Cu    0.00120   -0.00436   -0.00376
 14 Cu   -0.00016   -0.00111    0.00121
 15 Cu   -0.00060   -0.00347   -0.00204
 16 Cu    0.00074    0.00004    0.04420
 17 Cu    0.00246    0.00140    0.03723
 18 Cu    0.00027    0.00224    0.04019
 19 Cu   -0.00162    0.00236    0.04192
 20 Cu    0.00099   -0.00420    0.00221
 21 Cu    0.00821    0.00887   -0.00468
 22 Cu   -0.00463    0.01027   -0.00242
 23 Cu   -0.00040   -0.00097   -0.00111
 24 Cu   -0.00008   -0.00152    0.00002
 25 Cu   -0.00032   -0.00103   -0.00129
 26 Cu   -0.00040   -0.00124   -0.00006
 27 Cu   -0.00050   -0.00166    0.00025
 28 Cu    0.00006   -0.00243    0.00170
 29 Cu   -0.00048   -0.00133    0.00131
 30 Cu    0.00024    0.00170    0.04412
 31 Cu   -0.00271    0.00051    0.04071
 32 Cu    0.00121    0.00144    0.00172
 33 Cu   -0.00400   -0.00019   -0.03428
 34 Cu    0.00032   -0.00135   -0.00131
 35 Cu   -0.00032   -0.00057   -0.00143
 36 Cu   -0.00017   -0.00208   -0.00120
 37 Cu   -0.00052   -0.00281    0.00046
 38 Cu    0.00032    0.00366    0.04124
 39 Cu    0.00012    0.00175    0.04471
 40 Cu   -0.00404    0.00622   -0.00753
 41 Cu    0.00926    0.00960   -0.01340
 42 Cu    0.00213    0.00743   -0.01991
 43 Cu   -0.00020   -0.00114   -0.00138
 44 Cu   -0.00037   -0.00161   -0.00020
 45 Cu   -0.00020   -0.00169    0.00127
 46 Cu   -0.00049   -0.00096    0.00090
 47 Cu   -0.00087   -0.00198    0.00199
 48 H    -0.00978    0.00309   -0.00089
 49 H    -0.00286    0.00393   -0.00542
 50 H     0.00591   -0.00260   -0.00782
 51 H    -0.01153   -0.00429    0.02163
 52 H     0.01513    0.01485    0.05648
 53 H    -0.00965    0.00302   -0.01516
 54 H    -0.00757   -0.00049   -0.02360
 55 H    -0.00017   -0.00802   -0.00595
 56 H     0.00987   -0.02314    0.04602
 57 H    -0.00930    0.00421   -0.01181
 58 H    -0.00619    0.00410   -0.00281
 59 H    -0.00195    0.01373    0.00061
 60 H    -0.00598    0.01129   -0.00071
 61 H    -0.00412    0.00815   -0.00165
 62 H    -0.00031    0.00761    0.00041
 63 H     0.00579    0.03642    0.02853
 64 H    -0.02731    0.03142   -0.01136
 65 O    -0.01266    0.00301   -0.00280
 66 O    -0.00838    0.00921    0.05218
 67 O    -0.00450    0.01014   -0.00046
 68 O     0.00424   -0.00334    0.01089
 69 O     0.00551   -0.00531   -0.00290
 70 O    -0.00440    0.01737   -0.00389
 71 O    -0.01088    0.00409   -0.02096
 72 O    -0.00608   -0.06776   -0.01815

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.166967    1.486786   14.200117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448685    3.707744   14.191248    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737553    1.487380   14.202508    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025179    3.707713   14.196788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308793    4.449465   16.311279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022585    2.232154   16.325077    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736595    4.454088   16.274308    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454516    2.231614   16.311476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735358    5.940249   14.195803    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023785    8.164781   14.202372    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306686    5.934988   14.206616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589370    8.163105   14.202484    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596295    6.681076   16.307085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307643    8.912827   16.316262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020974    6.684209   16.300128    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305004    1.484666   14.203048    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590082    3.708834   14.196830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165710    4.453634   16.290845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592637    2.228761   16.308102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166459    5.938107   14.198104    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451126    8.164495   14.197087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736899    8.909277   16.300977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449869    6.683792   16.303991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167385    8.909823   16.298191    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160896    1.280549   20.064152    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110114    2.151174   18.981421    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872037    2.110426   20.670743    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838624    4.154190   19.730666    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942986    3.868510   18.606990    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617086    3.604632   20.040834    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935545    4.679908   18.948267    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437197    1.261696   20.633008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.427929    2.929491   20.431629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401944    5.925214   20.739554    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701694    6.644653   20.935035    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803465    8.855142   20.048216    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992012    8.906848   18.995760    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634471    7.992224   20.404572    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005666    8.651986   18.979997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629688    5.679475   20.270897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525299    7.237976   20.507207    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298628    2.135629   19.964894    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842404    4.034672   19.594929    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098461    8.837028   19.956493    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880591    2.144171   21.004143    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010886    6.778609   21.052112    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825502    8.886503   19.980612    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139004    4.457098   19.900006    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983598    6.417908   20.834186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:50  -5.53   +inf  -266.934030    2             
iter:   2  04:52:53  -5.88  -3.95  -266.933589    2             
iter:   3  04:53:56  -6.72  -4.00  -266.933410    2             
iter:   4  04:54:59  -6.24  -4.58  -266.933369    2             
iter:   5  04:56:02  -7.65  -4.84  -266.933374    2             

Converged after 5 iterations.

Dipole moment: (29.892063, 9.189359, 0.083083) |e|*Ang

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

Kinetic:       -620.013403
Potential:     +464.608784
External:        +0.000000
XC:            -122.158310
Entropy (-ST):   -0.553019
Local:          +10.906065
--------------------------
Free energy:   -267.209883
Extrapolated:  -266.933374

Fermi level: -2.25306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49387    0.22936
  0   295     -2.46539    0.22329
  0   296     -2.44059    0.21677
  0   297     -2.29115    0.14852

  1   294     -2.55270    0.23810
  1   295     -2.53551    0.23600
  1   296     -2.49130    0.22887
  1   297     -2.38766    0.19837


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00105    0.04142
  1 Cu    0.00287    0.00091    0.04068
  2 Cu    0.00051   -0.00146    0.04215
  3 Cu    0.00127    0.00203    0.04347
  4 Cu    0.00639   -0.00015   -0.02297
  5 Cu    0.00458    0.00782   -0.01052
  6 Cu    0.00342   -0.00272   -0.02058
  7 Cu    0.00117    0.00234   -0.00053
  8 Cu   -0.00073   -0.00134   -0.00110
  9 Cu   -0.00009   -0.00084   -0.00044
 10 Cu   -0.00023   -0.00137   -0.00144
 11 Cu   -0.00030   -0.00072   -0.00060
 12 Cu   -0.00089   -0.00243   -0.00039
 13 Cu    0.00119   -0.00394   -0.00513
 14 Cu   -0.00019   -0.00131   -0.00005
 15 Cu   -0.00049   -0.00294   -0.00298
 16 Cu    0.00076    0.00035    0.04419
 17 Cu    0.00244    0.00101    0.03736
 18 Cu    0.00030    0.00253    0.04014
 19 Cu   -0.00157    0.00199    0.04204
 20 Cu    0.00103   -0.00402    0.00217
 21 Cu    0.00826    0.00891   -0.00498
 22 Cu   -0.00464    0.01037   -0.00286
 23 Cu   -0.00033   -0.00048   -0.00101
 24 Cu   -0.00008   -0.00128   -0.00022
 25 Cu   -0.00011   -0.00100   -0.00076
 26 Cu   -0.00023   -0.00120   -0.00023
 27 Cu   -0.00037   -0.00219   -0.00084
 28 Cu    0.00019   -0.00264    0.00011
 29 Cu   -0.00037   -0.00184   -0.00012
 30 Cu    0.00024    0.00140    0.04479
 31 Cu   -0.00273    0.00089    0.04124
 32 Cu    0.00126    0.00145    0.00210
 33 Cu   -0.00398   -0.00036   -0.03423
 34 Cu    0.00053   -0.00157   -0.00185
 35 Cu   -0.00034   -0.00080   -0.00108
 36 Cu   -0.00008   -0.00218   -0.00154
 37 Cu   -0.00033   -0.00231   -0.00061
 38 Cu    0.00026    0.00398    0.04120
 39 Cu    0.00010    0.00141    0.04488
 40 Cu   -0.00405    0.00644   -0.00751
 41 Cu    0.00920    0.00981   -0.01327
 42 Cu    0.00205    0.00750   -0.02024
 43 Cu   -0.00036   -0.00096   -0.00096
 44 Cu   -0.00040   -0.00125   -0.00046
 45 Cu   -0.00025   -0.00180   -0.00024
 46 Cu   -0.00056   -0.00146   -0.00020
 47 Cu   -0.00072   -0.00219    0.00058
 48 H    -0.00929    0.00307   -0.00094
 49 H    -0.00225    0.00409   -0.00558
 50 H     0.00501   -0.00213   -0.00754
 51 H    -0.01221   -0.00549    0.02132
 52 H     0.01482    0.01337    0.05841
 53 H    -0.00862    0.00383   -0.01680
 54 H    -0.00821   -0.00032   -0.02499
 55 H     0.00006   -0.00705   -0.00560
 56 H     0.00890   -0.02177    0.04524
 57 H    -0.00869    0.00269   -0.01251
 58 H    -0.00465    0.00309   -0.00266
 59 H    -0.00254    0.01311    0.00059
 60 H    -0.00605    0.01048   -0.00157
 61 H    -0.00399    0.00749   -0.00188
 62 H    -0.00071    0.00672    0.00029
 63 H     0.00266    0.02770    0.02355
 64 H    -0.02267    0.02028   -0.00743
 65 O    -0.01032    0.00444   -0.00451
 66 O    -0.00359   -0.00414    0.05078
 67 O    -0.00510    0.00855   -0.00045
 68 O     0.00947   -0.01289    0.01295
 69 O     0.00265   -0.00613   -0.00223
 70 O    -0.00406    0.01127   -0.00375
 71 O    -0.01074    0.00099   -0.02065
 72 O    -0.01207   -0.06747   -0.01790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166962    1.486827   14.200119    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448690    3.707779   14.191288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737535    1.487414   14.202509    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025137    3.707746   14.196830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308771    4.449516   16.311198    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022546    2.232182   16.325070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736576    4.454119   16.274381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454472    2.231619   16.311423    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735336    5.940217   14.195833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023757    8.164779   14.202351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306661    5.935006   14.206566    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589341    8.163137   14.202462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596258    6.681131   16.306997    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307608    8.912858   16.316219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020961    6.684267   16.300062    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304950    1.484706   14.203055    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590056    3.708867   14.196782    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165647    4.453684   16.290694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592588    2.228781   16.308007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166444    5.938124   14.198051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451110    8.164491   14.197056    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736864    8.909303   16.300879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449818    6.683855   16.303899    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167334    8.909851   16.298145    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161108    1.280515   20.064220    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110352    2.151142   18.981548    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871961    2.110724   20.670985    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838320    4.153570   19.730372    ( 0.0000,  0.0000,  0.0000)
  52 H      3.943358    3.867720   18.607216    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617338    3.604573   20.040348    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935136    4.680188   18.947781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437322    1.261835   20.633124    ( 0.0000,  0.0000,  0.0000)
  56 H      4.427613    2.929664   20.430948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401736    5.924901   20.739492    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701561    6.644388   20.935015    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803410    8.854811   20.048283    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991907    8.906572   18.995853    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634187    7.991977   20.404576    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005533    8.651508   18.979990    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629640    5.679405   20.270969    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524742    7.237787   20.507256    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298997    2.135713   19.964975    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842244    4.034044   19.595121    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098262    8.836696   19.956446    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880477    2.144458   21.003970    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010922    6.778219   21.052130    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825407    8.886242   19.980657    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139140    4.457111   19.899334    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983471    6.416785   20.833951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:49  -5.65   +inf  -266.934258    2             
iter:   2  05:00:52  -5.57  -3.79  -266.933751    2             
iter:   3  05:01:55  -6.51  -3.84  -266.933367    2             
iter:   4  05:02:58  -6.59  -4.69  -266.933384    2             
iter:   5  05:04:01  -7.34  -4.78  -266.933376    2             
iter:   6  05:05:04  -7.44  -4.86  -266.933368    2             

Converged after 6 iterations.

Dipole moment: (29.905021, 9.245017, 0.082598) |e|*Ang

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

Kinetic:       -620.030434
Potential:     +464.624478
External:        +0.000000
XC:            -122.159281
Entropy (-ST):   -0.553007
Local:          +10.908373
--------------------------
Free energy:   -267.209871
Extrapolated:  -266.933368

Fermi level: -2.25316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49387    0.22934
  0   295     -2.46546    0.22328
  0   296     -2.44065    0.21676
  0   297     -2.29123    0.14851

  1   294     -2.55280    0.23810
  1   295     -2.53567    0.23600
  1   296     -2.49139    0.22887
  1   297     -2.38782    0.19840


No gap

Forces in eV/Ang:
  0 Cu    0.00046   -0.00092    0.04179
  1 Cu    0.00284    0.00080    0.04118
  2 Cu    0.00054   -0.00131    0.04250
  3 Cu    0.00127    0.00187    0.04395
  4 Cu    0.00637   -0.00008   -0.02240
  5 Cu    0.00452    0.00797   -0.01010
  6 Cu    0.00325   -0.00284   -0.02006
  7 Cu    0.00121    0.00246   -0.00010
  8 Cu   -0.00093   -0.00147   -0.00018
  9 Cu    0.00005   -0.00096    0.00045
 10 Cu   -0.00022   -0.00134   -0.00040
 11 Cu   -0.00043   -0.00085    0.00028
 12 Cu   -0.00095   -0.00252    0.00127
 13 Cu    0.00121   -0.00431   -0.00294
 14 Cu   -0.00037   -0.00116    0.00175
 15 Cu   -0.00062   -0.00322   -0.00109
 16 Cu    0.00074    0.00024    0.04466
 17 Cu    0.00247    0.00117    0.03776
 18 Cu    0.00028    0.00243    0.04072
 19 Cu   -0.00162    0.00212    0.04250
 20 Cu    0.00093   -0.00382    0.00249
 21 Cu    0.00803    0.00876   -0.00453
 22 Cu   -0.00467    0.01024   -0.00268
 23 Cu   -0.00028   -0.00049   -0.00007
 24 Cu   -0.00007   -0.00108    0.00090
 25 Cu   -0.00034   -0.00090    0.00021
 26 Cu   -0.00028   -0.00083    0.00090
 27 Cu   -0.00044   -0.00182    0.00131
 28 Cu    0.00002   -0.00241    0.00293
 29 Cu   -0.00057   -0.00139    0.00228
 30 Cu    0.00025    0.00155    0.04519
 31 Cu   -0.00270    0.00073    0.04170
 32 Cu    0.00123    0.00159    0.00261
 33 Cu   -0.00385   -0.00049   -0.03375
 34 Cu    0.00059   -0.00165   -0.00075
 35 Cu   -0.00046   -0.00114   -0.00011
 36 Cu    0.00003   -0.00219   -0.00026
 37 Cu   -0.00040   -0.00256    0.00167
 38 Cu    0.00031    0.00386    0.04163
 39 Cu    0.00011    0.00154    0.04531
 40 Cu   -0.00401    0.00665   -0.00723
 41 Cu    0.00920    0.00976   -0.01288
 42 Cu    0.00228    0.00733   -0.01986
 43 Cu   -0.00029   -0.00084    0.00006
 44 Cu   -0.00047   -0.00098    0.00071
 45 Cu   -0.00022   -0.00165    0.00277
 46 Cu   -0.00046   -0.00125    0.00209
 47 Cu   -0.00073   -0.00193    0.00308
 48 H    -0.01041    0.00336   -0.00124
 49 H    -0.00307    0.00369   -0.00625
 50 H     0.00538   -0.00301   -0.00881
 51 H    -0.01048   -0.00351    0.02085
 52 H     0.01327    0.01606    0.05857
 53 H    -0.00956    0.00423   -0.01656
 54 H    -0.00694   -0.00112   -0.02524
 55 H     0.00059   -0.00697   -0.00557
 56 H     0.00996   -0.02284    0.04842
 57 H    -0.00585    0.00001   -0.01397
 58 H    -0.00165    0.00381   -0.00229
 59 H    -0.00320    0.01403    0.00050
 60 H    -0.00533    0.01100   -0.00346
 61 H    -0.00300    0.00753   -0.00150
 62 H    -0.00071    0.00811   -0.00057
 63 H    -0.01130   -0.00196    0.00024
 64 H    -0.00453   -0.00731    0.00390
 65 O    -0.01522    0.00039   -0.00226
 66 O    -0.01020    0.01442    0.04246
 67 O    -0.00320    0.01082    0.00032
 68 O     0.00270   -0.00482    0.01067
 69 O    -0.00319    0.00203   -0.00195
 70 O    -0.00064    0.01672    0.00042
 71 O    -0.01161    0.00329   -0.02333
 72 O    -0.01098    0.00790   -0.00766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166953    1.486873   14.200122    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448695    3.707819   14.191331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737513    1.487452   14.202510    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025088    3.707784   14.196877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308742    4.449575   16.311114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022499    2.232215   16.325082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736549    4.454158   16.274484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454420    2.231626   16.311379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735310    5.940183   14.195869    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023725    8.164781   14.202329    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306631    5.935028   14.206512    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589305    8.163179   14.202441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596214    6.681201   16.306906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307564    8.912898   16.316189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020941    6.684340   16.300001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304888    1.484751   14.203066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590024    3.708902   14.196727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165576    4.453743   16.290527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592529    2.228804   16.307913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166425    5.938147   14.197992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451088    8.164491   14.197024    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736822    8.909337   16.300789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449760    6.683930   16.303809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167272    8.909888   16.298109    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161361    1.280474   20.064300    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110644    2.151099   18.981696    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871864    2.111078   20.671272    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837973    4.152823   19.729997    ( 0.0000,  0.0000,  0.0000)
  52 H      3.943794    3.866757   18.607471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617644    3.604507   20.039736    ( 0.0000,  0.0000,  0.0000)
  54 H      0.934648    4.680522   18.947172    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437478    1.261997   20.633266    ( 0.0000,  0.0000,  0.0000)
  56 H      4.427240    2.929864   20.430155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401504    5.924513   20.739411    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701405    6.644061   20.934993    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803342    8.854407   20.048362    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991783    8.906224   18.995954    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633853    7.991663   20.404583    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005365    8.650927   18.979978    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629553    5.679234   20.271007    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524151    7.237431   20.507369    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299418    2.135791   19.965080    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842019    4.033378   19.595265    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098039    8.836295   19.956392    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880306    2.144847   21.003751    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010997    6.777776   21.052152    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825319    8.885933   19.980735    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139311    4.457124   19.898483    ( 0.0000,  0.0000,  0.0000)
  72 O      4.983271    6.415619   20.833655    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:52  -5.62   +inf  -266.933672    2             
iter:   2  05:09:55  -5.83  -3.88  -266.933694    2             
iter:   3  05:10:58  -6.65  -3.96  -266.933300    2             
iter:   4  05:12:01  -6.37  -4.53  -266.933274    2             
iter:   5  05:13:04  -7.45  -4.69  -266.933290    2             

Converged after 5 iterations.

Dipole moment: (29.923432, 9.310304, 0.082519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.988227
Potential:     +464.591406
External:        +0.000000
XC:            -122.167234
Entropy (-ST):   -0.552990
Local:          +10.907260
--------------------------
Free energy:   -267.209785
Extrapolated:  -266.933290

Fermi level: -2.25303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49373    0.22934
  0   295     -2.46534    0.22328
  0   296     -2.44053    0.21676
  0   297     -2.29109    0.14850

  1   294     -2.55266    0.23810
  1   295     -2.53550    0.23600
  1   296     -2.49125    0.22886
  1   297     -2.38775    0.19841


No gap

Forces in eV/Ang:
  0 Cu    0.00036   -0.00054    0.04167
  1 Cu    0.00279    0.00034    0.04132
  2 Cu    0.00062   -0.00088    0.04232
  3 Cu    0.00124    0.00137    0.04400
  4 Cu    0.00636    0.00044   -0.02168
  5 Cu    0.00450    0.00800   -0.01017
  6 Cu    0.00315   -0.00239   -0.01939
  7 Cu    0.00127    0.00244    0.00007
  8 Cu   -0.00110   -0.00148    0.00013
  9 Cu   -0.00008   -0.00072   -0.00044
 10 Cu   -0.00001   -0.00143   -0.00013
 11 Cu   -0.00026   -0.00071   -0.00063
 12 Cu   -0.00107   -0.00299   -0.00064
 13 Cu    0.00132   -0.00532   -0.00461
 14 Cu   -0.00040   -0.00150   -0.00107
 15 Cu   -0.00033   -0.00389   -0.00227
 16 Cu    0.00068   -0.00008    0.04572
 17 Cu    0.00253    0.00162    0.03849
 18 Cu    0.00025    0.00213    0.04174
 19 Cu   -0.00173    0.00252    0.04325
 20 Cu    0.00089   -0.00419    0.00311
 21 Cu    0.00793    0.00872   -0.00339
 22 Cu   -0.00471    0.01024   -0.00167
 23 Cu   -0.00024   -0.00036   -0.00102
 24 Cu    0.00019   -0.00126    0.00115
 25 Cu   -0.00017   -0.00099   -0.00036
 26 Cu   -0.00036   -0.00124    0.00117
 27 Cu   -0.00030   -0.00104   -0.00053
 28 Cu    0.00007   -0.00225    0.00150
 29 Cu   -0.00066   -0.00080    0.00032
 30 Cu    0.00028    0.00198    0.04517
 31 Cu   -0.00262    0.00023    0.04181
 32 Cu    0.00113    0.00167    0.00269
 33 Cu   -0.00379    0.00001   -0.03317
 34 Cu    0.00083   -0.00186   -0.00045
 35 Cu   -0.00029   -0.00094   -0.00055
 36 Cu    0.00051   -0.00266   -0.00184
 37 Cu   -0.00035   -0.00349    0.00038
 38 Cu    0.00040    0.00350    0.04261
 39 Cu    0.00017    0.00197    0.04594
 40 Cu   -0.00408    0.00626   -0.00676
 41 Cu    0.00926    0.00919   -0.01229
 42 Cu    0.00237    0.00725   -0.01869
 43 Cu   -0.00029   -0.00107   -0.00046
 44 Cu   -0.00040   -0.00124    0.00106
 45 Cu    0.00004   -0.00147    0.00182
 46 Cu   -0.00020   -0.00070    0.00034
 47 Cu   -0.00065   -0.00180    0.00197
 48 H    -0.00986    0.00378   -0.00129
 49 H    -0.00217    0.00396   -0.00648
 50 H     0.00418   -0.00200   -0.00833
 51 H    -0.01202   -0.00525    0.02040
 52 H     0.01308    0.01323    0.05982
 53 H    -0.00851    0.00463   -0.01882
 54 H    -0.00803   -0.00088   -0.02725
 55 H     0.00124   -0.00459   -0.00467
 56 H     0.00822   -0.01986    0.04660
 57 H    -0.00499   -0.00321   -0.01528
 58 H     0.00144    0.00128   -0.00205
 59 H    -0.00361    0.01293    0.00049
 60 H    -0.00550    0.00967   -0.00439
 61 H    -0.00252    0.00676   -0.00199
 62 H    -0.00126    0.00669   -0.00085
 63 H    -0.02492   -0.03248   -0.02122
 64 H     0.00637   -0.03323    0.01275
 65 O    -0.01085    0.00298   -0.00471
 66 O    -0.00210   -0.00716    0.04187
 67 O    -0.00387    0.00772    0.00031
 68 O     0.01113   -0.02015    0.01457
 69 O    -0.00904    0.00117   -0.00039
 70 O    -0.00119    0.00761   -0.00031
 71 O    -0.01162   -0.00160   -0.02234
 72 O    -0.01733    0.03695    0.00397

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166935    1.486924   14.200130    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448697    3.707866   14.191370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737489    1.487494   14.202516    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025032    3.707828   14.196918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308703    4.449637   16.311010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022443    2.232238   16.325096    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736514    4.454200   16.274591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454361    2.231628   16.311332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735280    5.940149   14.195901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023691    8.164784   14.202310    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306595    5.935055   14.206446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589262    8.163227   14.202422    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596160    6.681296   16.306794    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307509    8.912951   16.316160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020912    6.684435   16.299928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304819    1.484799   14.203083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589984    3.708942   14.196660    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165499    4.453807   16.290324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592457    2.228819   16.307806    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166400    5.938174   14.197919    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451060    8.164493   14.196992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736776    8.909381   16.300699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449694    6.684024   16.303702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167199    8.909936   16.298075    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161662    1.280430   20.064394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111006    2.151047   18.981862    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871733    2.111506   20.671612    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837553    4.151910   19.729537    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944311    3.865573   18.607811    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618021    3.604440   20.038943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.934050    4.680921   18.946383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437680    1.262207   20.633446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.426787    2.930115   20.429241    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401248    5.924004   20.739285    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701255    6.643635   20.934971    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803252    8.853917   20.048454    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991629    8.905787   18.996053    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633464    7.991268   20.404590    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005149    8.650216   18.979956    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629262    5.678611   20.270772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523635    7.236593   20.507653    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299938    2.135890   19.965185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841802    4.032444   19.595375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097779    8.835787   19.956328    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880162    2.145187   21.003527    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011184    6.777262   21.052197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825231    8.885480   19.980845    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139516    4.457088   19.897418    ( 0.0000,  0.0000,  0.0000)
  72 O      4.982908    6.414726   20.833409    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:04  -5.27   +inf  -266.934054    3             
iter:   2  05:18:07  -5.60  -3.78  -266.933913    2             
iter:   3  05:19:11  -6.39  -3.86  -266.933271    2             
iter:   4  05:20:14  -6.07  -4.49  -266.933198    2             
iter:   5  05:21:17  -7.07  -4.67  -266.933197    2             
iter:   6  05:22:20  -7.60  -4.80  -266.933181    2             

Converged after 6 iterations.

Dipole moment: (29.951959, 9.398513, 0.083594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.988480
Potential:     +464.595061
External:        +0.000000
XC:            -122.171237
Entropy (-ST):   -0.553027
Local:          +10.907989
--------------------------
Free energy:   -267.209694
Extrapolated:  -266.933181

Fermi level: -2.25289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49356    0.22933
  0   295     -2.46521    0.22328
  0   296     -2.44038    0.21676
  0   297     -2.29094    0.14850

  1   294     -2.55253    0.23810
  1   295     -2.53541    0.23601
  1   296     -2.49110    0.22886
  1   297     -2.38738    0.19832


No gap

Forces in eV/Ang:
  0 Cu    0.00036   -0.00096    0.04056
  1 Cu    0.00284    0.00077    0.03995
  2 Cu    0.00058   -0.00131    0.04123
  3 Cu    0.00122    0.00177    0.04273
  4 Cu    0.00630    0.00013   -0.02336
  5 Cu    0.00442    0.00804   -0.01140
  6 Cu    0.00304   -0.00278   -0.02123
  7 Cu    0.00118    0.00248   -0.00130
  8 Cu   -0.00105   -0.00182   -0.00131
  9 Cu   -0.00004   -0.00128   -0.00118
 10 Cu   -0.00022   -0.00167   -0.00150
 11 Cu   -0.00021   -0.00107   -0.00117
 12 Cu   -0.00106   -0.00251    0.00062
 13 Cu    0.00147   -0.00445   -0.00469
 14 Cu   -0.00015   -0.00069   -0.00094
 15 Cu   -0.00053   -0.00342   -0.00283
 16 Cu    0.00073    0.00033    0.04336
 17 Cu    0.00251    0.00113    0.03638
 18 Cu    0.00029    0.00253    0.03952
 19 Cu   -0.00165    0.00203    0.04118
 20 Cu    0.00084   -0.00370    0.00107
 21 Cu    0.00778    0.00871   -0.00577
 22 Cu   -0.00474    0.01027   -0.00432
 23 Cu   -0.00019    0.00003   -0.00129
 24 Cu   -0.00001   -0.00080    0.00010
 25 Cu   -0.00032   -0.00081   -0.00037
 26 Cu   -0.00018   -0.00071    0.00009
 27 Cu   -0.00039   -0.00207    0.00043
 28 Cu    0.00004   -0.00253    0.00163
 29 Cu   -0.00071   -0.00185    0.00143
 30 Cu    0.00031    0.00153    0.04397
 31 Cu   -0.00265    0.00067    0.04043
 32 Cu    0.00122    0.00176    0.00144
 33 Cu   -0.00369   -0.00044   -0.03497
 34 Cu    0.00090   -0.00199   -0.00190
 35 Cu   -0.00049   -0.00146   -0.00099
 36 Cu    0.00012   -0.00210   -0.00162
 37 Cu   -0.00043   -0.00250    0.00056
 38 Cu    0.00032    0.00392    0.04025
 39 Cu    0.00012    0.00152    0.04398
 40 Cu   -0.00404    0.00687   -0.00878
 41 Cu    0.00919    0.00956   -0.01409
 42 Cu    0.00248    0.00723   -0.02114
 43 Cu   -0.00030   -0.00061   -0.00070
 44 Cu   -0.00048   -0.00059    0.00002
 45 Cu   -0.00029   -0.00183    0.00227
 46 Cu   -0.00023   -0.00140    0.00134
 47 Cu   -0.00043   -0.00211    0.00190
 48 H    -0.01092    0.00387   -0.00151
 49 H    -0.00315    0.00362   -0.00750
 50 H     0.00559   -0.00314   -0.01004
 51 H    -0.00992   -0.00285    0.01953
 52 H     0.01208    0.01530    0.05346
 53 H    -0.01089    0.00315   -0.01836
 54 H    -0.00665   -0.00172   -0.02784
 55 H     0.00086   -0.00640   -0.00538
 56 H     0.01008   -0.02214    0.05093
 57 H    -0.00429   -0.00157   -0.01527
 58 H     0.00069    0.00170   -0.00198
 59 H    -0.00220    0.01405    0.00030
 60 H    -0.00520    0.01017   -0.00376
 61 H    -0.00111    0.00741   -0.00179
 62 H    -0.00104    0.00825   -0.00125
 63 H    -0.02928   -0.03935   -0.02826
 64 H     0.00780   -0.03058    0.01212
 65 O    -0.01640   -0.00043   -0.00099
 66 O    -0.00717    0.01733    0.04419
 67 O    -0.00190    0.00954    0.00168
 68 O     0.00331   -0.00865    0.01310
 69 O    -0.00881    0.00417   -0.00149
 70 O    -0.00152    0.01786    0.00087
 71 O    -0.01164    0.00465   -0.02489
 72 O    -0.00632    0.07172    0.01524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166909    1.486979   14.200125    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448697    3.707917   14.191393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737460    1.487539   14.202509    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024970    3.707877   14.196947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308652    4.449712   16.310894    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022376    2.232266   16.325116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736470    4.454258   16.274707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454291    2.231631   16.311275    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735245    5.940120   14.195926    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023653    8.164795   14.202280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306551    5.935090   14.206366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589211    8.163291   14.202392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596096    6.681408   16.306668    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307441    8.913017   16.316132    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020871    6.684545   16.299852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304742    1.484851   14.203090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589934    3.708981   14.196572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165411    4.453885   16.290081    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592368    2.228838   16.307686    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166370    5.938212   14.197827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451022    8.164507   14.196949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736718    8.909434   16.300612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449618    6.684134   16.303587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167115    8.909997   16.298038    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162017    1.280382   20.064501    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111447    2.150976   18.982043    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871572    2.112011   20.672007    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837078    4.150825   19.728940    ( 0.0000,  0.0000,  0.0000)
  52 H      3.944907    3.864124   18.608120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618462    3.604350   20.037947    ( 0.0000,  0.0000,  0.0000)
  54 H      0.933344    4.681390   18.945386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437932    1.262457   20.633668    ( 0.0000,  0.0000,  0.0000)
  56 H      4.426250    2.930422   20.428185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400977    5.923365   20.739119    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701101    6.643089   20.934951    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803156    8.853321   20.048560    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991448    8.905235   18.996161    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633026    7.990772   20.404599    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004877    8.649356   18.979917    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628686    5.677367   20.270127    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523225    7.235218   20.508131    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300521    2.135971   19.965340    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841533    4.031493   19.595430    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097500    8.835160   19.956271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879943    2.145628   21.003265    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011499    6.776696   21.052254    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825143    8.884968   19.981009    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139776    4.457069   19.896077    ( 0.0000,  0.0000,  0.0000)
  72 O      4.982498    6.414575   20.833364    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:22  -5.34   +inf  -266.934420    2             
iter:   2  05:27:25  -5.49  -3.71  -266.933696    2             
iter:   3  05:28:28  -6.35  -3.78  -266.933205    2             
iter:   4  05:29:31  -6.29  -4.41  -266.933138    2             
iter:   5  05:30:35  -6.72  -4.55  -266.933151    2             
iter:   6  05:31:38  -7.15  -4.63  -266.933144    2             
iter:   7  05:32:41  -6.88  -4.79  -266.933128    2             
iter:   8  05:33:44  -8.01  -4.99  -266.933130    2             

Converged after 8 iterations.

Dipole moment: (29.992477, 9.502426, 0.082956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.932649
Potential:     +464.546252
External:        +0.000000
XC:            -122.177481
Entropy (-ST):   -0.553009
Local:          +10.907252
--------------------------
Free energy:   -267.209635
Extrapolated:  -266.933130

Fermi level: -2.25282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49344    0.22932
  0   295     -2.46515    0.22329
  0   296     -2.44028    0.21675
  0   297     -2.29084    0.14848

  1   294     -2.55243    0.23810
  1   295     -2.53533    0.23600
  1   296     -2.49101    0.22886
  1   297     -2.38745    0.19838


No gap

Forces in eV/Ang:
  0 Cu    0.00074   -0.00175    0.04365
  1 Cu    0.00294    0.00196    0.04246
  2 Cu    0.00038   -0.00228    0.04435
  3 Cu    0.00143    0.00320    0.04537
  4 Cu    0.00630   -0.00100   -0.02267
  5 Cu    0.00460    0.00806   -0.00907
  6 Cu    0.00291   -0.00362   -0.02073
  7 Cu    0.00087    0.00260    0.00039
  8 Cu   -0.00059   -0.00232   -0.00231
  9 Cu   -0.00020   -0.00250   -0.00049
 10 Cu   -0.00072   -0.00220   -0.00257
 11 Cu    0.00011   -0.00199   -0.00013
 12 Cu   -0.00129   -0.00177    0.00379
 13 Cu    0.00127   -0.00211   -0.00390
 14 Cu    0.00048   -0.00029    0.00192
 15 Cu   -0.00052   -0.00180   -0.00247
 16 Cu    0.00080    0.00094    0.04401
 17 Cu    0.00232    0.00002    0.03776
 18 Cu    0.00040    0.00308    0.04012
 19 Cu   -0.00137    0.00109    0.04239
 20 Cu    0.00092   -0.00293    0.00138
 21 Cu    0.00793    0.00870   -0.00632
 22 Cu   -0.00469    0.01039   -0.00518
 23 Cu   -0.00011    0.00089    0.00001
 24 Cu   -0.00056   -0.00011   -0.00060
 25 Cu   -0.00014   -0.00063    0.00125
 26 Cu    0.00041   -0.00024   -0.00059
 27 Cu   -0.00068   -0.00428    0.00226
 28 Cu    0.00015   -0.00302    0.00137
 29 Cu   -0.00057   -0.00425    0.00359
 30 Cu    0.00013    0.00061    0.04671
 31 Cu   -0.00295    0.00204    0.04298
 32 Cu    0.00124    0.00186    0.00331
 33 Cu   -0.00363   -0.00126   -0.03422
 34 Cu    0.00094   -0.00201   -0.00309
 35 Cu   -0.00065   -0.00220    0.00009
 36 Cu   -0.00028   -0.00172    0.00118
 37 Cu   -0.00022   -0.00037    0.00124
 38 Cu    0.00014    0.00468    0.04095
 39 Cu    0.00003    0.00047    0.04549
 40 Cu   -0.00404    0.00762   -0.00799
 41 Cu    0.00902    0.01054   -0.01322
 42 Cu    0.00221    0.00737   -0.02171
 43 Cu   -0.00059    0.00008    0.00054
 44 Cu   -0.00052    0.00054   -0.00061
 45 Cu   -0.00074   -0.00213    0.00176
 46 Cu   -0.00010   -0.00319    0.00292
 47 Cu   -0.00008   -0.00242    0.00133
 48 H    -0.01111    0.00338   -0.00125
 49 H    -0.00354    0.00378   -0.00726
 50 H     0.00587   -0.00362   -0.01109
 51 H    -0.00943   -0.00085    0.01882
 52 H     0.01115    0.01669    0.04890
 53 H    -0.01201    0.00304   -0.01869
 54 H    -0.00568   -0.00246   -0.02909
 55 H    -0.00041   -0.00859   -0.00640
 56 H     0.01140   -0.02340    0.05435
 57 H    -0.00603    0.00425   -0.01356
 58 H    -0.00423    0.00159   -0.00227
 59 H    -0.00040    0.01471    0.00044
 60 H    -0.00520    0.01013   -0.00117
 61 H     0.00015    0.00815   -0.00183
 62 H    -0.00081    0.00928    0.00008
 63 H    -0.01159   -0.00102    0.00107
 64 H    -0.01301    0.00882   -0.00392
 65 O    -0.01847   -0.00010   -0.00153
 66 O    -0.00536    0.02523    0.04714
 67 O    -0.00146    0.00881    0.00111
 68 O     0.00184   -0.00350    0.01304
 69 O    -0.00023   -0.00132   -0.00373
 70 O    -0.00415    0.02326   -0.00233
 71 O    -0.01224    0.00636   -0.02778
 72 O    -0.00007   -0.00839    0.00244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166879    1.487032   14.200088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448693    3.707952   14.191407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737415    1.487579   14.202469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024902    3.707916   14.196976    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308583    4.449816   16.310816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022292    2.232340   16.325157    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736426    4.454343   16.274880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454206    2.231663   16.311212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735207    5.940112   14.195963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023599    8.164828   14.202224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306499    5.935139   14.206294    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589159    8.163384   14.202336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596012    6.681510   16.306552    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307357    8.913093   16.316099    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020818    6.684637   16.299808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304655    1.484908   14.203065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589867    3.709007   14.196474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165301    4.453988   16.289830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592262    2.228899   16.307558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166326    5.938277   14.197730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450972    8.164553   14.196879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736640    8.909494   16.300520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449532    6.684235   16.303487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167022    8.910068   16.297990    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162441    1.280317   20.064632    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111986    2.150882   18.982247    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871378    2.112608   20.672460    ( 0.0000,  0.0000,  0.0000)
  51 H      2.836547    4.149556   19.728147    ( 0.0000,  0.0000,  0.0000)
  52 H      3.945585    3.862353   18.608292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618976    3.604225   20.036691    ( 0.0000,  0.0000,  0.0000)
  54 H      0.932520    4.681939   18.944113    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438229    1.262726   20.633933    ( 0.0000,  0.0000,  0.0000)
  56 H      4.425620    2.930795   20.426979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400661    5.922652   20.738934    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700863    6.642383   20.934930    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803082    8.852595   20.048686    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991232    8.904529   18.996321    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632547    7.990157   20.404611    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004538    8.648317   18.979879    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628032    5.675946   20.269429    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522616    7.233789   20.508599    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301160    2.136034   19.965551    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841229    4.030648   19.595443    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097206    8.834366   19.956212    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879602    2.146285   21.002951    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011841    6.775972   21.052293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825010    8.884460   19.981191    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140105    4.457097   19.894343    ( 0.0000,  0.0000,  0.0000)
  72 O      4.982125    6.414083   20.833372    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:27  -5.35   +inf  -266.933297    2             
iter:   2  05:36:30  -6.17  -4.00  -266.933217    2             
iter:   3  05:37:33  -6.77  -4.08  -266.933016    2             
iter:   4  05:38:35  -5.85  -4.36  -266.932994    2             
iter:   5  05:39:38  -7.19  -4.50  -266.932975    2             
iter:   6  05:40:41  -6.87  -4.68  -266.932939    2             
iter:   7  05:41:44  -7.19  -4.93  -266.932938    2             
iter:   8  05:42:47  -8.03  -5.01  -266.932938    2             

Converged after 8 iterations.

Dipole moment: (30.037245, 9.622871, 0.083292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.940817
Potential:     +464.551841
External:        +0.000000
XC:            -122.173960
Entropy (-ST):   -0.553012
Local:          +10.906504
--------------------------
Free energy:   -267.209444
Extrapolated:  -266.932938

Fermi level: -2.25305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49362    0.22932
  0   295     -2.46538    0.22329
  0   296     -2.44053    0.21675
  0   297     -2.29108    0.14849

  1   294     -2.55268    0.23810
  1   295     -2.53556    0.23600
  1   296     -2.49124    0.22886
  1   297     -2.38752    0.19832


No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00081    0.04054
  1 Cu    0.00283    0.00058    0.03999
  2 Cu    0.00060   -0.00121    0.04117
  3 Cu    0.00125    0.00160    0.04269
  4 Cu    0.00627    0.00035   -0.02308
  5 Cu    0.00437    0.00810   -0.01146
  6 Cu    0.00283   -0.00261   -0.02107
  7 Cu    0.00119    0.00247   -0.00128
  8 Cu   -0.00118   -0.00167   -0.00138
  9 Cu   -0.00022   -0.00106   -0.00125
 10 Cu   -0.00016   -0.00156   -0.00151
 11 Cu   -0.00012   -0.00094   -0.00135
 12 Cu   -0.00112   -0.00290    0.00128
 13 Cu    0.00101   -0.00328   -0.00444
 14 Cu   -0.00037   -0.00155   -0.00060
 15 Cu   -0.00035   -0.00216   -0.00262
 16 Cu    0.00075    0.00024    0.04384
 17 Cu    0.00250    0.00125    0.03677
 18 Cu    0.00030    0.00240    0.03992
 19 Cu   -0.00161    0.00218    0.04153
 20 Cu    0.00082   -0.00373    0.00114
 21 Cu    0.00769    0.00875   -0.00538
 22 Cu   -0.00482    0.01041   -0.00435
 23 Cu   -0.00028    0.00011   -0.00169
 24 Cu    0.00013   -0.00090   -0.00012
 25 Cu   -0.00008   -0.00094   -0.00040
 26 Cu   -0.00019   -0.00120   -0.00014
 27 Cu   -0.00012   -0.00289   -0.00008
 28 Cu    0.00025   -0.00244    0.00069
 29 Cu   -0.00083   -0.00277    0.00124
 30 Cu    0.00031    0.00166    0.04396
 31 Cu   -0.00266    0.00053    0.04048
 32 Cu    0.00106    0.00187    0.00149
 33 Cu   -0.00362   -0.00017   -0.03480
 34 Cu    0.00105   -0.00198   -0.00210
 35 Cu   -0.00037   -0.00113   -0.00081
 36 Cu    0.00050   -0.00263   -0.00143
 37 Cu    0.00002   -0.00153    0.00078
 38 Cu    0.00028    0.00383    0.04056
 39 Cu    0.00008    0.00166    0.04431
 40 Cu   -0.00422    0.00682   -0.00877
 41 Cu    0.00919    0.00929   -0.01379
 42 Cu    0.00250    0.00726   -0.02075
 43 Cu   -0.00046   -0.00078   -0.00068
 44 Cu   -0.00054   -0.00072    0.00001
 45 Cu   -0.00051   -0.00146    0.00151
 46 Cu   -0.00035   -0.00235    0.00097
 47 Cu   -0.00031   -0.00187    0.00098
 48 H    -0.01142    0.00266   -0.00081
 49 H    -0.00380    0.00355   -0.00615
 50 H     0.00445   -0.00345   -0.01152
 51 H    -0.01069    0.00144    0.01787
 52 H     0.00938    0.01865    0.05052
 53 H    -0.01135    0.00548   -0.01997
 54 H    -0.00535   -0.00263   -0.03303
 55 H    -0.00171   -0.00868   -0.00688
 56 H     0.01176   -0.02315    0.05658
 57 H    -0.00667    0.00768   -0.01272
 58 H    -0.00774    0.00178   -0.00228
 59 H    -0.00057    0.01534    0.00090
 60 H    -0.00472    0.01006   -0.00011
 61 H     0.00092    0.00840   -0.00155
 62 H    -0.00068    0.01024    0.00148
 63 H     0.00594    0.03599    0.03015
 64 H    -0.02739    0.03700   -0.01501
 65 O    -0.02026   -0.00054   -0.00287
 66 O    -0.00171    0.02785    0.04341
 67 O    -0.00140    0.00890    0.00015
 68 O     0.00395   -0.00608    0.01377
 69 O     0.00517   -0.00350   -0.00441
 70 O    -0.00317    0.02609   -0.00315
 71 O    -0.01397    0.00358   -0.02852
 72 O    -0.00145   -0.07723   -0.01580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166835    1.487094   14.200031    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448682    3.707998   14.191398    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737363    1.487626   14.202412    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024826    3.707965   14.196984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308495    4.449932   16.310734    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022182    2.232446   16.325214    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736366    4.454438   16.275072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454108    2.231723   16.311142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735160    5.940114   14.195983    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023540    8.164872   14.202147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306438    5.935198   14.206201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589096    8.163491   14.202258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595915    6.681626   16.306404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307255    8.913193   16.316048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020746    6.684736   16.299755    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304557    1.484972   14.203024    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589786    3.709040   14.196350    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165180    4.454106   16.289525    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592140    2.228986   16.307413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166271    5.938355   14.197605    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450908    8.164614   14.196790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736542    8.909574   16.300417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449429    6.684342   16.303368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166914    8.910162   16.297921    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162941    1.280222   20.064797    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112631    2.150757   18.982497    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871120    2.113310   20.672980    ( 0.0000,  0.0000,  0.0000)
  51 H      2.835931    4.148123   19.727112    ( 0.0000,  0.0000,  0.0000)
  52 H      3.946323    3.860249   18.608327    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619587    3.604104   20.035124    ( 0.0000,  0.0000,  0.0000)
  54 H      0.931576    4.682575   18.942467    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438556    1.263017   20.634242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.424890    2.931260   20.425629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400283    5.921911   20.738747    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700467    6.641498   20.934908    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803029    8.851729   20.048841    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990985    8.903645   18.996557    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632035    7.989407   20.404633    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004125    8.647091   18.979866    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627604    5.674986   20.269191    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521529    7.232800   20.508858    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301834    2.136069   19.965800    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840954    4.029969   19.595331    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096895    8.833382   19.956136    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879164    2.147141   21.002586    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012117    6.775029   21.052300    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824846    8.884001   19.981376    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140487    4.457126   19.892160    ( 0.0000,  0.0000,  0.0000)
  72 O      4.981770    6.411979   20.833114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:44  -5.24   +inf  -266.933779    2             
iter:   2  05:45:47  -5.66  -3.78  -266.933231    2             
iter:   3  05:46:50  -6.49  -3.84  -266.932928    2             
iter:   4  05:47:53  -6.05  -4.35  -266.932867    2             
iter:   5  05:48:56  -7.09  -4.49  -266.932858    2             
iter:   6  05:49:59  -6.93  -4.55  -266.932848    2             
iter:   7  05:51:02  -7.02  -4.81  -266.932842    2             
iter:   8  05:52:06  -8.24  -4.96  -266.932845    2             

Converged after 8 iterations.

Dipole moment: (30.079425, 9.757228, 0.082691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.956700
Potential:     +464.565071
External:        +0.000000
XC:            -122.171467
Entropy (-ST):   -0.552992
Local:          +10.906747
--------------------------
Free energy:   -267.209341
Extrapolated:  -266.932845

Fermi level: -2.25303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49352    0.22930
  0   295     -2.46539    0.22329
  0   296     -2.44049    0.21675
  0   297     -2.29105    0.14848

  1   294     -2.55266    0.23810
  1   295     -2.53557    0.23601
  1   296     -2.49122    0.22886
  1   297     -2.38759    0.19835


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00166    0.04347
  1 Cu    0.00293    0.00174    0.04232
  2 Cu    0.00038   -0.00221    0.04413
  3 Cu    0.00143    0.00298    0.04520
  4 Cu    0.00624   -0.00072   -0.02283
  5 Cu    0.00450    0.00814   -0.00979
  6 Cu    0.00266   -0.00346   -0.02110
  7 Cu    0.00088    0.00260   -0.00026
  8 Cu   -0.00072   -0.00212   -0.00172
  9 Cu   -0.00025   -0.00209   -0.00019
 10 Cu   -0.00058   -0.00202   -0.00187
 11 Cu    0.00011   -0.00173    0.00023
 12 Cu   -0.00119   -0.00225    0.00376
 13 Cu    0.00113   -0.00191   -0.00339
 14 Cu    0.00026   -0.00098    0.00136
 15 Cu   -0.00034   -0.00132   -0.00204
 16 Cu    0.00083    0.00088    0.04411
 17 Cu    0.00234    0.00021    0.03781
 18 Cu    0.00039    0.00300    0.04020
 19 Cu   -0.00134    0.00128    0.04242
 20 Cu    0.00088   -0.00294    0.00087
 21 Cu    0.00773    0.00876   -0.00628
 22 Cu   -0.00477    0.01053   -0.00567
 23 Cu   -0.00021    0.00083    0.00014
 24 Cu   -0.00044   -0.00039    0.00012
 25 Cu   -0.00002   -0.00082    0.00177
 26 Cu    0.00037   -0.00085    0.00000
 27 Cu   -0.00051   -0.00446    0.00230
 28 Cu    0.00023   -0.00305    0.00215
 29 Cu   -0.00061   -0.00418    0.00380
 30 Cu    0.00016    0.00069    0.04650
 31 Cu   -0.00295    0.00185    0.04286
 32 Cu    0.00110    0.00200    0.00269
 33 Cu   -0.00353   -0.00100   -0.03459
 34 Cu    0.00108   -0.00202   -0.00256
 35 Cu   -0.00050   -0.00183    0.00076
 36 Cu    0.00006   -0.00216    0.00066
 37 Cu    0.00004   -0.00021    0.00207
 38 Cu    0.00013    0.00462    0.04085
 39 Cu   -0.00002    0.00067    0.04551
 40 Cu   -0.00417    0.00765   -0.00863
 41 Cu    0.00896    0.01020   -0.01344
 42 Cu    0.00229    0.00741   -0.02174
 43 Cu   -0.00056   -0.00017    0.00107
 44 Cu   -0.00046    0.00017    0.00014
 45 Cu   -0.00062   -0.00203    0.00258
 46 Cu   -0.00011   -0.00342    0.00289
 47 Cu   -0.00002   -0.00232    0.00172
 48 H    -0.01268    0.00283   -0.00037
 49 H    -0.00443    0.00334   -0.00558
 50 H     0.00263   -0.00276   -0.01206
 51 H    -0.00982    0.00404    0.01590
 52 H     0.00699    0.02166    0.05593
 53 H    -0.01080    0.00819   -0.02189
 54 H    -0.00522   -0.00283   -0.03814
 55 H    -0.00226   -0.00558   -0.00643
 56 H     0.01127   -0.02093    0.05731
 57 H    -0.00392    0.00365   -0.01506
 58 H    -0.00391    0.00151   -0.00188
 59 H    -0.00304    0.01592    0.00165
 60 H    -0.00330    0.00996   -0.00235
 61 H     0.00144    0.00778   -0.00100
 62 H    -0.00076    0.01075    0.00145
 63 H    -0.00567    0.01058    0.01086
 64 H    -0.00597    0.00162   -0.00075
 65 O    -0.02142   -0.00270   -0.00392
 66 O    -0.00137    0.02536    0.03215
 67 O    -0.00096    0.01020    0.00019
 68 O     0.00632   -0.01433    0.01477
 69 O    -0.00255    0.00382   -0.00270
 70 O     0.00206    0.02407    0.00078
 71 O    -0.01585    0.00072   -0.03334
 72 O    -0.00883   -0.00796   -0.00977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166783    1.487158   14.199943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448662    3.708033   14.191385    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737292    1.487672   14.202325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024742    3.708007   14.197001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308383    4.450079   16.310704    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022043    2.232622   16.325317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736300    4.454556   16.275333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453994    2.231837   16.311077    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735105    5.940143   14.196024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023462    8.164941   14.202049    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306368    5.935272   14.206130    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589031    8.163624   14.202157    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595795    6.681724   16.306270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307132    8.913308   16.316006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020655    6.684813   16.299750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304447    1.485044   14.202950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589684    3.709065   14.196228    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165034    4.454251   16.289200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591999    2.229136   16.307272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166199    5.938464   14.197485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450827    8.164713   14.196680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736416    8.909667   16.300322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449309    6.684434   16.303268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166794    8.910276   16.297840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163509    1.280091   20.065013    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113400    2.150587   18.982816    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870740    2.114156   20.673578    ( 0.0000,  0.0000,  0.0000)
  51 H      2.835233    4.146548   19.725722    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947083    3.857791   18.608291    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620339    3.604045   20.033129    ( 0.0000,  0.0000,  0.0000)
  54 H      0.930494    4.683316   18.940248    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438911    1.263407   20.634622    ( 0.0000,  0.0000,  0.0000)
  56 H      4.424019    2.931903   20.424095    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399889    5.921043   20.738510    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699957    6.640378   20.934893    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802948    8.850699   20.049049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990732    8.902533   18.996837    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631493    7.988474   20.404679    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003616    8.645638   18.979887    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627200    5.674038   20.269101    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520317    7.231572   20.509172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302533    2.136022   19.966071    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840728    4.029447   19.594793    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096573    8.832184   19.956038    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878655    2.148064   21.002180    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012484    6.773972   21.052305    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824760    8.883553   19.981652    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140902    4.457091   19.889316    ( 0.0000,  0.0000,  0.0000)
  72 O      4.981270    6.409394   20.832657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:02  -5.17   +inf  -266.932981    2             
iter:   2  05:55:05  -6.23  -4.01  -266.932906    2             
iter:   3  05:56:08  -6.85  -4.09  -266.932747    2             
iter:   4  05:57:11  -5.53  -4.26  -266.932788    2             
iter:   5  05:58:14  -6.67  -4.38  -266.932650    2             
iter:   6  05:59:17  -6.53  -4.54  -266.932614    2             
iter:   7  06:00:20  -7.17  -4.69  -266.932623    2             
iter:   8  06:01:23  -7.99  -4.84  -266.932626    2             

Converged after 8 iterations.

Dipole moment: (30.130260, 9.912502, 0.083654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.978675
Potential:     +464.587222
External:        +0.000000
XC:            -122.172340
Entropy (-ST):   -0.552986
Local:          +10.907660
--------------------------
Free energy:   -267.209119
Extrapolated:  -266.932626

Fermi level: -2.25281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49322    0.22929
  0   295     -2.46519    0.22330
  0   296     -2.44029    0.21675
  0   297     -2.29084    0.14849

  1   294     -2.55246    0.23810
  1   295     -2.53536    0.23601
  1   296     -2.49101    0.22886
  1   297     -2.38717    0.19827


No gap

Forces in eV/Ang:
  0 Cu    0.00034   -0.00085    0.04069
  1 Cu    0.00283    0.00057    0.04000
  2 Cu    0.00062   -0.00127    0.04127
  3 Cu    0.00128    0.00157    0.04271
  4 Cu    0.00623    0.00042   -0.02350
  5 Cu    0.00429    0.00816   -0.01230
  6 Cu    0.00251   -0.00261   -0.02174
  7 Cu    0.00111    0.00245   -0.00204
  8 Cu   -0.00128   -0.00163   -0.00066
  9 Cu   -0.00014   -0.00068   -0.00065
 10 Cu    0.00009   -0.00158   -0.00059
 11 Cu   -0.00015   -0.00074   -0.00057
 12 Cu   -0.00075   -0.00329    0.00156
 13 Cu    0.00106   -0.00359   -0.00402
 14 Cu   -0.00069   -0.00191   -0.00231
 15 Cu   -0.00021   -0.00197   -0.00176
 16 Cu    0.00077    0.00034    0.04363
 17 Cu    0.00250    0.00117    0.03664
 18 Cu    0.00034    0.00248    0.03974
 19 Cu   -0.00158    0.00212    0.04138
 20 Cu    0.00073   -0.00355    0.00041
 21 Cu    0.00746    0.00886   -0.00572
 22 Cu   -0.00496    0.01059   -0.00532
 23 Cu   -0.00032    0.00015   -0.00120
 24 Cu    0.00022   -0.00112    0.00089
 25 Cu   -0.00010   -0.00098    0.00040
 26 Cu   -0.00034   -0.00170    0.00067
 27 Cu    0.00011   -0.00299    0.00108
 28 Cu    0.00026   -0.00261    0.00183
 29 Cu   -0.00081   -0.00233    0.00156
 30 Cu    0.00029    0.00161    0.04405
 31 Cu   -0.00269    0.00055    0.04050
 32 Cu    0.00093    0.00202    0.00076
 33 Cu   -0.00352   -0.00011   -0.03548
 34 Cu    0.00110   -0.00219   -0.00131
 35 Cu   -0.00025   -0.00083    0.00004
 36 Cu    0.00073   -0.00289   -0.00080
 37 Cu    0.00024   -0.00150    0.00214
 38 Cu    0.00026    0.00393    0.04012
 39 Cu    0.00006    0.00165    0.04418
 40 Cu   -0.00432    0.00710   -0.00970
 41 Cu    0.00911    0.00919   -0.01421
 42 Cu    0.00263    0.00735   -0.02122
 43 Cu   -0.00031   -0.00091    0.00005
 44 Cu   -0.00030   -0.00107    0.00092
 45 Cu   -0.00026   -0.00152    0.00326
 46 Cu   -0.00041   -0.00234    0.00180
 47 Cu   -0.00024   -0.00200    0.00225
 48 H    -0.01418    0.00312   -0.00016
 49 H    -0.00556    0.00292   -0.00761
 50 H     0.00237   -0.00227   -0.01332
 51 H    -0.00602    0.00686    0.01302
 52 H     0.00560    0.02290    0.05224
 53 H    -0.01262    0.00752   -0.02422
 54 H    -0.00542   -0.00370   -0.04381
 55 H    -0.00392   -0.00380   -0.00719
 56 H     0.01203   -0.02040    0.05902
 57 H    -0.00219    0.00158   -0.01694
 58 H     0.00182    0.00061   -0.00149
 59 H    -0.00235    0.01696    0.00201
 60 H    -0.00204    0.01028   -0.00383
 61 H     0.00226    0.00746   -0.00082
 62 H    -0.00072    0.01103   -0.00046
 63 H    -0.02688   -0.03468   -0.02404
 64 H     0.01722   -0.03801    0.01472
 65 O    -0.02037   -0.00382   -0.00272
 66 O    -0.00374    0.01877    0.03700
 67 O     0.00046    0.01089    0.00224
 68 O     0.00674   -0.01697    0.01606
 69 O    -0.01035    0.00642   -0.00171
 70 O     0.00116    0.02041    0.00240
 71 O    -0.01453    0.00184   -0.04888
 72 O    -0.00964    0.08178    0.01238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166710    1.487239   14.199844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448636    3.708091   14.191354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737216    1.487727   14.202237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024642    3.708067   14.197008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308254    4.450236   16.310674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021867    2.232838   16.325460    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736202    4.454677   16.275583    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453865    2.231996   16.311026    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735037    5.940185   14.196056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023379    8.165019   14.201946    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306285    5.935359   14.206050    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588946    8.163767   14.202044    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595662    6.681842   16.306120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306985    8.913453   16.315964    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020538    6.684912   16.299741    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304321    1.485123   14.202871    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589565    3.709107   14.196089    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164878    4.454410   16.288814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591840    2.229325   16.307137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166112    5.938589   14.197344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450731    8.164824   14.196566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736268    8.909789   16.300252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449164    6.684535   16.303162    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166656    8.910420   16.297760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164121    1.279925   20.065294    ( 0.0000,  0.0000,  0.0000)
  49 H      7.114285    2.150355   18.983165    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870217    2.115174   20.674245    ( 0.0000,  0.0000,  0.0000)
  51 H      2.834543    4.144886   19.723850    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947832    3.854960   18.608053    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621216    3.604036   20.030601    ( 0.0000,  0.0000,  0.0000)
  54 H      0.929266    4.684156   18.937256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439257    1.263953   20.635071    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423003    2.932783   20.422366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399522    5.919975   20.738180    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699461    6.638962   20.934899    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802854    8.849504   20.049322    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990503    8.901164   18.997128    ( 0.0000,  0.0000,  0.0000)
  61 H      0.630940    7.987319   20.404759    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003000    8.643931   18.979897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626295    5.671970   20.268302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519546    7.229085   20.509932    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303295    2.135855   19.966397    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840504    4.028939   19.593877    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096273    8.830758   19.955967    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878079    2.148999   21.001756    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013150    6.772844   21.052331    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824739    8.883015   19.982068    ( 0.0000,  0.0000,  0.0000)
  71 O      1.141401    4.457007   19.885351    ( 0.0000,  0.0000,  0.0000)
  72 O      4.980585    6.408508   20.832531    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:13  -5.00   +inf  -266.933890    2             
iter:   2  06:06:16  -5.49  -3.69  -266.933223    2             
iter:   3  06:07:19  -6.34  -3.74  -266.932765    2             
iter:   4  06:08:22  -5.63  -4.19  -266.932720    2             
iter:   5  06:09:25  -6.82  -4.27  -266.932624    2             
iter:   6  06:10:28  -6.34  -4.38  -266.932620    2             
iter:   7  06:11:31  -7.13  -4.62  -266.932617    2             
iter:   8  06:12:34  -7.97  -4.78  -266.932618    2             

Converged after 8 iterations.

Dipole moment: (30.205535, 10.095154, 0.083295) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.960126
Potential:     +464.574284
External:        +0.000000
XC:            -122.177846
Entropy (-ST):   -0.552954
Local:          +10.907546
--------------------------
Free energy:   -267.209095
Extrapolated:  -266.932618

Fermi level: -2.25253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49283    0.22926
  0   295     -2.46496    0.22331
  0   296     -2.44000    0.21675
  0   297     -2.29058    0.14850

  1   294     -2.55221    0.23811
  1   295     -2.53509    0.23601
  1   296     -2.49075    0.22887
  1   297     -2.38698    0.19831


No gap

Forces in eV/Ang:
  0 Cu    0.00079   -0.00167    0.04367
  1 Cu    0.00292    0.00149    0.04254
  2 Cu    0.00036   -0.00229    0.04425
  3 Cu    0.00151    0.00280    0.04536
  4 Cu    0.00621   -0.00083   -0.02311
  5 Cu    0.00443    0.00814   -0.01052
  6 Cu    0.00233   -0.00358   -0.02162
  7 Cu    0.00079    0.00253   -0.00102
  8 Cu   -0.00075   -0.00198   -0.00063
  9 Cu   -0.00030   -0.00172    0.00055
 10 Cu   -0.00037   -0.00201   -0.00071
 11 Cu    0.00014   -0.00153    0.00103
 12 Cu   -0.00061   -0.00242    0.00530
 13 Cu    0.00125   -0.00243   -0.00298
 14 Cu   -0.00030   -0.00111   -0.00028
 15 Cu   -0.00046   -0.00130   -0.00095
 16 Cu    0.00084    0.00083    0.04427
 17 Cu    0.00231    0.00048    0.03810
 18 Cu    0.00039    0.00291    0.04031
 19 Cu   -0.00128    0.00160    0.04263
 20 Cu    0.00080   -0.00267    0.00027
 21 Cu    0.00756    0.00899   -0.00631
 22 Cu   -0.00492    0.01085   -0.00629
 23 Cu   -0.00033    0.00088    0.00060
 24 Cu   -0.00042   -0.00070    0.00131
 25 Cu    0.00005   -0.00087    0.00247
 26 Cu    0.00030   -0.00147    0.00099
 27 Cu   -0.00003   -0.00466    0.00402
 28 Cu    0.00059   -0.00308    0.00277
 29 Cu   -0.00052   -0.00409    0.00455
 30 Cu    0.00012    0.00065    0.04669
 31 Cu   -0.00300    0.00166    0.04309
 32 Cu    0.00090    0.00210    0.00196
 33 Cu   -0.00349   -0.00102   -0.03507
 34 Cu    0.00115   -0.00211   -0.00140
 35 Cu   -0.00031   -0.00145    0.00160
 36 Cu    0.00037   -0.00239    0.00179
 37 Cu    0.00050   -0.00034    0.00361
 38 Cu    0.00014    0.00462    0.04074
 39 Cu   -0.00004    0.00096    0.04570
 40 Cu   -0.00432    0.00802   -0.00941
 41 Cu    0.00885    0.01026   -0.01369
 42 Cu    0.00231    0.00768   -0.02193
 43 Cu   -0.00040   -0.00032    0.00175
 44 Cu   -0.00021   -0.00034    0.00121
 45 Cu   -0.00059   -0.00184    0.00428
 46 Cu   -0.00046   -0.00348    0.00415
 47 Cu   -0.00006   -0.00234    0.00333
 48 H    -0.01499    0.00159    0.00034
 49 H    -0.00685    0.00239   -0.00868
 50 H     0.00403   -0.00279   -0.01525
 51 H    -0.00477    0.01145    0.01058
 52 H     0.00594    0.02479    0.04269
 53 H    -0.01542    0.00666   -0.02824
 54 H    -0.00838   -0.00330   -0.05951
 55 H    -0.00786   -0.00715   -0.01053
 56 H     0.01584   -0.02498    0.06442
 57 H    -0.00499    0.00957   -0.01560
 58 H    -0.00233    0.00063   -0.00221
 59 H     0.00248    0.01875    0.00201
 60 H    -0.00172    0.01105    0.00091
 61 H     0.00311    0.00857   -0.00104
 62 H    -0.00007    0.01193    0.00012
 63 H    -0.00729    0.00640    0.00731
 64 H    -0.01035    0.01408   -0.00610
 65 O    -0.02141   -0.00152   -0.00303
 66 O    -0.00197    0.01998    0.04971
 67 O     0.00100    0.01085    0.00151
 68 O     0.00369   -0.00547    0.01550
 69 O     0.00046   -0.00353   -0.00437
 70 O    -0.00587    0.02484   -0.00507
 71 O    -0.01114    0.00456   -0.07124
 72 O     0.00122   -0.02299   -0.00047

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166626    1.487333   14.199735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448597    3.708151   14.191343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737120    1.487786   14.202146    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024531    3.708128   14.197056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308109    4.450437   16.310760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021648    2.233145   16.325694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736076    4.454830   16.275888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453707    2.232236   16.311022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734952    5.940266   14.196136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023269    8.165125   14.201847    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306191    5.935468   14.206022    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588855    8.163930   14.201925    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595508    6.681938   16.306039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306815    8.913626   16.315948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020396    6.684988   16.299817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304174    1.485217   14.202785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589421    3.709153   14.195976    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164695    4.454606   16.288434    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591666    2.229602   16.307052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166006    5.938755   14.197229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450619    8.164973   14.196452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736080    8.909939   16.300240    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448982    6.684617   16.303118    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166498    8.910595   16.297709    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164782    1.279663   20.065671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115287    2.150023   18.983523    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869563    2.116392   20.674968    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833921    4.143257   19.721267    ( 0.0000,  0.0000,  0.0000)
  52 H      3.948572    3.851687   18.607182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622189    3.604052   20.027298    ( 0.0000,  0.0000,  0.0000)
  54 H      0.927789    4.685136   18.932849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439480    1.264599   20.635523    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421903    2.933867   20.420469    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399107    5.918887   20.737796    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698852    6.637159   20.934911    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802896    8.848133   20.049677    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990313    8.899477   18.997578    ( 0.0000,  0.0000,  0.0000)
  61 H      0.630396    7.985903   20.404875    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002266    8.641911   18.979915    ( 0.0000,  0.0000,  0.0000)
  63 H      4.625377    5.669771   20.267589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518470    7.226631   20.510604    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304135    2.135611   19.966783    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840348    4.028470   19.592813    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096019    8.829022   19.955907    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877317    2.150322   21.001273    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013855    6.771306   21.052303    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824583    8.882470   19.982425    ( 0.0000,  0.0000,  0.0000)
  71 O      1.142142    4.456941   19.879329    ( 0.0000,  0.0000,  0.0000)
  72 O      4.980004    6.406484   20.832422    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:40  -4.89   +inf  -266.933352    3             
iter:   2  06:17:43  -5.96  -3.86  -266.933251    2             
iter:   3  06:18:46  -6.58  -3.97  -266.932999    2             
iter:   4  06:19:49  -5.39  -4.11  -266.933046    3             
iter:   5  06:20:52  -6.43  -4.22  -266.932834    2             
iter:   6  06:21:55  -6.18  -4.41  -266.932808    2             
iter:   7  06:22:58  -7.06  -4.53  -266.932825    2             
iter:   8  06:24:01  -7.73  -4.73  -266.932824    2             

Converged after 8 iterations.

Dipole moment: (30.286611, 10.306305, 0.084189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.972220
Potential:     +464.587054
External:        +0.000000
XC:            -122.178368
Entropy (-ST):   -0.552927
Local:          +10.907174
--------------------------
Free energy:   -267.209288
Extrapolated:  -266.932824

Fermi level: -2.25204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49228    0.22925
  0   295     -2.46454    0.22333
  0   296     -2.43957    0.21677
  0   297     -2.29013    0.14852

  1   294     -2.55176    0.23811
  1   295     -2.53454    0.23600
  1   296     -2.49029    0.22887
  1   297     -2.38639    0.19827


No gap

Forces in eV/Ang:
  0 Cu    0.00038   -0.00089    0.04242
  1 Cu    0.00282   -0.00029    0.04135
  2 Cu    0.00071   -0.00132    0.04282
  3 Cu    0.00140    0.00064    0.04409
  4 Cu    0.00632   -0.00037   -0.02311
  5 Cu    0.00431    0.00765   -0.01243
  6 Cu    0.00197   -0.00345   -0.02164
  7 Cu    0.00098    0.00183   -0.00189
  8 Cu   -0.00139   -0.00251    0.00038
  9 Cu   -0.00004   -0.00076   -0.00051
 10 Cu    0.00051   -0.00263    0.00033
 11 Cu   -0.00013   -0.00097   -0.00050
 12 Cu   -0.00014   -0.00333    0.00295
 13 Cu    0.00129   -0.00507   -0.00386
 14 Cu   -0.00108   -0.00194   -0.00245
 15 Cu   -0.00044   -0.00311   -0.00152
 16 Cu    0.00071    0.00062    0.04465
 17 Cu    0.00241    0.00180    0.03773
 18 Cu    0.00048    0.00273    0.04078
 19 Cu   -0.00156    0.00278    0.04257
 20 Cu    0.00040   -0.00243    0.00064
 21 Cu    0.00719    0.00957   -0.00531
 22 Cu   -0.00537    0.01134   -0.00552
 23 Cu   -0.00032    0.00103   -0.00134
 24 Cu    0.00035   -0.00081    0.00192
 25 Cu   -0.00029   -0.00004    0.00053
 26 Cu   -0.00071   -0.00157    0.00155
 27 Cu    0.00063   -0.00183    0.00201
 28 Cu    0.00069   -0.00287    0.00142
 29 Cu   -0.00078   -0.00085    0.00237
 30 Cu    0.00018    0.00157    0.04567
 31 Cu   -0.00279   -0.00029    0.04188
 32 Cu    0.00063    0.00157    0.00083
 33 Cu   -0.00346   -0.00091   -0.03541
 34 Cu    0.00099   -0.00338   -0.00028
 35 Cu   -0.00024   -0.00098    0.00048
 36 Cu    0.00087   -0.00291   -0.00254
 37 Cu    0.00063   -0.00289    0.00285
 38 Cu    0.00019    0.00421    0.04077
 39 Cu    0.00014    0.00235    0.04530
 40 Cu   -0.00442    0.00844   -0.00988
 41 Cu    0.00914    0.01004   -0.01372
 42 Cu    0.00294    0.00804   -0.02095
 43 Cu   -0.00006   -0.00011    0.00039
 44 Cu    0.00009   -0.00094    0.00189
 45 Cu   -0.00033   -0.00177    0.00312
 46 Cu   -0.00079   -0.00096    0.00245
 47 Cu   -0.00033   -0.00230    0.00298
 48 H    -0.01633    0.00007    0.00074
 49 H    -0.00825    0.00118   -0.00832
 50 H     0.00467   -0.00357   -0.01695
 51 H    -0.00626    0.01678    0.00924
 52 H     0.00534    0.03063    0.05259
 53 H    -0.01349    0.01474   -0.03748
 54 H    -0.01615   -0.00148   -0.09235
 55 H    -0.00963   -0.00559   -0.01220
 56 H     0.01779   -0.02737    0.06797
 57 H    -0.00258    0.00737   -0.01885
 58 H    -0.00497    0.00129   -0.00278
 59 H    -0.00097    0.02054    0.00202
 60 H    -0.00005    0.01246   -0.00240
 61 H     0.00393    0.01080   -0.00138
 62 H     0.00076    0.01368    0.00117
 63 H     0.00203    0.02472    0.02119
 64 H    -0.01508    0.02857   -0.01099
 65 O    -0.02313   -0.00008   -0.00295
 66 O     0.00156    0.01659    0.03756
 67 O    -0.00109    0.01139    0.00160
 68 O     0.00012   -0.00476    0.01452
 69 O     0.00384    0.00134   -0.00172
 70 O     0.00011    0.02666    0.00083
 71 O    -0.00943   -0.00176   -0.07164
 72 O     0.00056   -0.05379   -0.01198

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166510    1.487427   14.199648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448552    3.708247   14.191319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737030    1.487831   14.202090    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024396    3.708212   14.197100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307961    4.450663   16.310891    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021375    2.233473   16.326017    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735889    4.454991   16.276189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453516    2.232510   16.311060    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734848    5.940393   14.196205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023153    8.165259   14.201772    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306070    5.935633   14.205982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588720    8.164118   14.201818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595353    6.682115   16.305964    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306621    8.913844   16.315909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020216    6.685159   16.299909    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303994    1.485288   14.202731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589252    3.709225   14.195852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164495    4.454833   16.287909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591479    2.229896   16.306993    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165887    5.938976   14.197094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450499    8.165148   14.196362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735855    8.910128   16.300248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448747    6.684768   16.303083    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166308    8.910812   16.297676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165481    1.279234   20.066172    ( 0.0000,  0.0000,  0.0000)
  49 H      7.116393    2.149529   18.983915    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868777    2.117816   20.675736    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833348    4.141840   19.717784    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949276    3.848065   18.605810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.623385    3.604363   20.022822    ( 0.0000,  0.0000,  0.0000)
  54 H      0.925795    4.686350   18.925759    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439513    1.265424   20.635950    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420747    2.935173   20.418370    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398728    5.917674   20.737271    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698018    6.634914   20.934917    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802974    8.846586   20.050120    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990229    8.897445   18.998095    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629888    7.984242   20.405025    ( 0.0000,  0.0000,  0.0000)
  62 H      1.001422    8.639564   18.979979    ( 0.0000,  0.0000,  0.0000)
  63 H      4.624777    5.668047   20.267446    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516883    7.224702   20.511007    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305053    2.135332   19.967243    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840409    4.027901   19.591057    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095745    8.826920   19.955864    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876216    2.152129   21.000668    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014495    6.769452   21.052311    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824485    8.881930   19.982922    ( 0.0000,  0.0000,  0.0000)
  71 O      1.143261    4.456665   19.871017    ( 0.0000,  0.0000,  0.0000)
  72 O      4.979517    6.402085   20.831935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:08  -4.63   +inf  -266.934650    3             
iter:   2  06:29:11  -5.62  -3.72  -266.933933    3             
iter:   3  06:30:14  -6.29  -3.78  -266.933717    2             
iter:   4  06:31:17  -5.89  -4.03  -266.933561    3             
iter:   5  06:32:20  -6.25  -4.11  -266.933444    2             
iter:   6  06:33:23  -6.50  -4.29  -266.933436    2             
iter:   7  06:34:26  -6.37  -4.43  -266.933478    2             
iter:   8  06:35:29  -7.33  -4.59  -266.933472    2             
iter:   9  06:36:32  -6.91  -4.63  -266.933426    2             
iter:  10  06:37:35  -8.01  -4.80  -266.933437    2             

Converged after 10 iterations.

Dipole moment: (30.368511, 10.547671, 0.084781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.928435
Potential:     +464.543792
External:        +0.000000
XC:            -122.179348
Entropy (-ST):   -0.552915
Local:          +10.907012
--------------------------
Free energy:   -267.209895
Extrapolated:  -266.933437

Fermi level: -2.25159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49174    0.22924
  0   295     -2.46419    0.22335
  0   296     -2.43913    0.21677
  0   297     -2.28976    0.14857

  1   294     -2.55138    0.23812
  1   295     -2.53409    0.23600
  1   296     -2.48990    0.22888
  1   297     -2.38590    0.19825


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00105    0.04241
  1 Cu    0.00282    0.00082    0.04153
  2 Cu    0.00056   -0.00158    0.04280
  3 Cu    0.00149    0.00195    0.04412
  4 Cu    0.00627    0.00007   -0.02291
  5 Cu    0.00431    0.00834   -0.01186
  6 Cu    0.00178   -0.00293   -0.02153
  7 Cu    0.00085    0.00253   -0.00179
  8 Cu   -0.00109   -0.00153    0.00099
  9 Cu   -0.00007   -0.00083   -0.00023
 10 Cu    0.00024   -0.00155    0.00097
 11 Cu    0.00018   -0.00073    0.00050
 12 Cu    0.00011   -0.00307    0.00342
 13 Cu    0.00144   -0.00398   -0.00519
 14 Cu   -0.00099   -0.00172   -0.00346
 15 Cu   -0.00056   -0.00200   -0.00147
 16 Cu    0.00075    0.00047    0.04448
 17 Cu    0.00239    0.00098    0.03780
 18 Cu    0.00041    0.00254    0.04051
 19 Cu   -0.00145    0.00202    0.04245
 20 Cu    0.00042   -0.00299    0.00049
 21 Cu    0.00715    0.00913   -0.00507
 22 Cu   -0.00539    0.01102   -0.00576
 23 Cu   -0.00019    0.00033   -0.00056
 24 Cu   -0.00003   -0.00135    0.00253
 25 Cu   -0.00035   -0.00115    0.00156
 26 Cu   -0.00032   -0.00213    0.00205
 27 Cu    0.00059   -0.00363    0.00328
 28 Cu    0.00074   -0.00281    0.00087
 29 Cu   -0.00073   -0.00218    0.00193
 30 Cu    0.00016    0.00134    0.04562
 31 Cu   -0.00287    0.00091    0.04199
 32 Cu    0.00048    0.00233    0.00105
 33 Cu   -0.00348   -0.00026   -0.03535
 34 Cu    0.00101   -0.00199    0.00031
 35 Cu   -0.00048   -0.00076    0.00089
 36 Cu    0.00064   -0.00286    0.00026
 37 Cu    0.00077   -0.00157    0.00302
 38 Cu    0.00025    0.00417    0.04022
 39 Cu    0.00006    0.00146    0.04532
 40 Cu   -0.00450    0.00792   -0.00988
 41 Cu    0.00895    0.00951   -0.01343
 42 Cu    0.00275    0.00774   -0.02111
 43 Cu   -0.00013   -0.00076    0.00063
 44 Cu    0.00012   -0.00131    0.00236
 45 Cu   -0.00031   -0.00171    0.00233
 46 Cu   -0.00074   -0.00234    0.00319
 47 Cu   -0.00033   -0.00211    0.00230
 48 H    -0.01954    0.00228    0.00093
 49 H    -0.00942    0.00069   -0.00659
 50 H     0.00150   -0.00336   -0.01733
 51 H    -0.00336    0.02089    0.00718
 52 H     0.00620    0.03552    0.05818
 53 H    -0.01391    0.01964   -0.05033
 54 H    -0.01871   -0.00943   -0.09817
 55 H    -0.00950    0.00189   -0.01171
 56 H     0.01591   -0.02431    0.06634
 57 H     0.00141    0.00182   -0.02494
 58 H     0.00358    0.00111   -0.00264
 59 H    -0.00539    0.02197    0.00202
 60 H     0.00110    0.01406   -0.00361
 61 H     0.00416    0.01104   -0.00097
 62 H     0.00184    0.01510    0.00138
 63 H    -0.02866   -0.04161   -0.03131
 64 H     0.02989   -0.04484    0.01932
 65 O    -0.02232   -0.00135   -0.00514
 66 O    -0.00441    0.00764    0.03295
 67 O    -0.00000    0.01292    0.00155
 68 O     0.00561   -0.01934    0.01685
 69 O    -0.00693    0.00690    0.00012
 70 O     0.00631    0.01985    0.00423
 71 O    -0.01126    0.00766   -0.08108
 72 O    -0.01251    0.11393    0.01473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166368    1.487567   14.199614    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448497    3.708387   14.191297    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736937    1.487910   14.202103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024242    3.708336   14.197185    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307820    4.450938   16.311088    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021039    2.233881   16.326406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735632    4.455174   16.276460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453281    2.232874   16.311155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734726    5.940545   14.196298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023014    8.165407   14.201747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305915    5.935823   14.205967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588549    8.164317   14.201741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595192    6.682322   16.305942    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306397    8.914125   16.315817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019994    6.685392   16.299999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303772    1.485395   14.202745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589042    3.709339   14.195730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164265    4.455105   16.287329    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591278    2.230268   16.306964    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165750    5.939237   14.196944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450372    8.165338   14.196315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735586    8.910368   16.300240    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448448    6.684952   16.303083    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166079    8.911090   16.297631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166132    1.278693   20.066825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117597    2.148821   18.984431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867705    2.119488   20.676593    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832984    4.140823   19.713124    ( 0.0000,  0.0000,  0.0000)
  52 H      3.949971    3.844178   18.603930    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624877    3.605192   20.016497    ( 0.0000,  0.0000,  0.0000)
  54 H      0.923149    4.687524   18.915393    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439350    1.266769   20.636403    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419423    2.936938   20.415816    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398554    5.916063   20.736378    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697261    6.632112   20.934927    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802920    8.844847   20.050665    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990313    8.895042   18.998639    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629428    7.982273   20.405237    ( 0.0000,  0.0000,  0.0000)
  62 H      1.000485    8.636851   18.980110    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623323    5.664199   20.265853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516509    7.220419   20.512315    ( 0.0000,  0.0000,  0.0000)
  65 O      7.306150    2.134965   19.967705    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840508    4.026825   19.588192    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095490    8.824415   19.955838    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874935    2.153935   20.999991    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015495    6.767428   21.052434    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824705    8.881066   19.983713    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144803    4.456515   19.859737    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978613    6.401643   20.832079    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:36  -4.45   +inf  -266.935155    3             
iter:   2  06:40:39  -5.72  -3.76  -266.934822    3             
iter:   3  06:41:42  -6.20  -3.83  -266.934834    2             
iter:   4  06:42:45  -5.72  -3.88  -266.934505    3             
iter:   5  06:43:48  -6.13  -3.96  -266.934304    3             
iter:   6  06:44:51  -6.49  -4.17  -266.934316    2             
iter:   7  06:45:54  -6.46  -4.40  -266.934414    2             
iter:   8  06:46:57  -7.06  -4.44  -266.934393    2             
iter:   9  06:48:00  -6.94  -4.53  -266.934340    2             
iter:  10  06:49:03  -8.06  -4.86  -266.934346    2             

Converged after 10 iterations.

Dipole moment: (30.483319, 10.843132, 0.085086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.915282
Potential:     +464.526610
External:        +0.000000
XC:            -122.176359
Entropy (-ST):   -0.552874
Local:          +10.907121
--------------------------
Free energy:   -267.210783
Extrapolated:  -266.934346

Fermi level: -2.25134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49143    0.22922
  0   295     -2.46404    0.22337
  0   296     -2.43887    0.21677
  0   297     -2.28956    0.14860

  1   294     -2.55118    0.23813
  1   295     -2.53375    0.23599
  1   296     -2.48968    0.22889
  1   297     -2.38556    0.19821


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00107    0.04278
  1 Cu    0.00279    0.00118    0.04198
  2 Cu    0.00059   -0.00163    0.04304
  3 Cu    0.00157    0.00232    0.04440
  4 Cu    0.00643    0.00031   -0.02221
  5 Cu    0.00437    0.00865   -0.01108
  6 Cu    0.00136   -0.00266   -0.02091
  7 Cu    0.00072    0.00278   -0.00097
  8 Cu   -0.00106   -0.00170    0.00079
  9 Cu    0.00019   -0.00119   -0.00181
 10 Cu    0.00046   -0.00160    0.00095
 11 Cu    0.00052   -0.00074   -0.00028
 12 Cu   -0.00033   -0.00316    0.00218
 13 Cu    0.00173   -0.00547   -0.00772
 14 Cu   -0.00066   -0.00165   -0.00610
 15 Cu   -0.00004   -0.00273   -0.00216
 16 Cu    0.00070    0.00052    0.04484
 17 Cu    0.00237    0.00057    0.03798
 18 Cu    0.00044    0.00256    0.04083
 19 Cu   -0.00146    0.00165    0.04274
 20 Cu    0.00014   -0.00311    0.00114
 21 Cu    0.00698    0.00903   -0.00430
 22 Cu   -0.00572    0.01104   -0.00546
 23 Cu    0.00019    0.00055   -0.00141
 24 Cu   -0.00003   -0.00142    0.00285
 25 Cu   -0.00067   -0.00106    0.00096
 26 Cu   -0.00047   -0.00223    0.00223
 27 Cu    0.00009   -0.00261    0.00268
 28 Cu    0.00050   -0.00294   -0.00056
 29 Cu   -0.00067   -0.00104    0.00014
 30 Cu    0.00011    0.00132    0.04589
 31 Cu   -0.00291    0.00126    0.04230
 32 Cu    0.00022    0.00270    0.00187
 33 Cu   -0.00349    0.00001   -0.03498
 34 Cu    0.00092   -0.00192    0.00032
 35 Cu   -0.00094   -0.00092   -0.00049
 36 Cu    0.00091   -0.00313    0.00096
 37 Cu    0.00037   -0.00290    0.00216
 38 Cu    0.00029    0.00422    0.04007
 39 Cu    0.00011    0.00105    0.04554
 40 Cu   -0.00455    0.00800   -0.00950
 41 Cu    0.00895    0.00929   -0.01258
 42 Cu    0.00298    0.00774   -0.02075
 43 Cu   -0.00013   -0.00054   -0.00061
 44 Cu    0.00038   -0.00131    0.00236
 45 Cu    0.00052   -0.00177    0.00075
 46 Cu   -0.00008   -0.00148    0.00223
 47 Cu   -0.00072   -0.00220    0.00096
 48 H    -0.02131    0.00334    0.00106
 49 H    -0.01105   -0.00042   -0.00837
 50 H     0.00098   -0.00506   -0.01821
 51 H    -0.00757    0.02481    0.00501
 52 H     0.01181    0.03533    0.03910
 53 H    -0.01482    0.02145   -0.06424
 54 H    -0.01674   -0.02219   -0.08625
 55 H    -0.01415   -0.00434   -0.01669
 56 H     0.01860   -0.03180    0.07064
 57 H    -0.00405    0.01723   -0.02462
 58 H    -0.00145    0.00348   -0.00337
 59 H     0.00721    0.02398    0.00060
 60 H     0.00007    0.01591    0.00696
 61 H     0.00372    0.01173   -0.00104
 62 H     0.00304    0.01578    0.00063
 63 H     0.02634    0.07317    0.05625
 64 H    -0.04013    0.08342   -0.03113
 65 O    -0.02161    0.00160   -0.00390
 66 O    -0.00364    0.01164    0.06416
 67 O     0.00066    0.01373    0.00302
 68 O     0.00871   -0.00642    0.01774
 69 O     0.01221   -0.01550   -0.00534
 70 O    -0.01046    0.02431   -0.00891
 71 O    -0.01708    0.02204   -0.06628
 72 O     0.00541   -0.16421   -0.02751

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166199    1.487756   14.199633    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448444    3.708564   14.191206    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736849    1.488030   14.202199    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024082    3.708507   14.197286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307668    4.451272   16.311301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020636    2.234322   16.326778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735306    4.455387   16.276586    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453014    2.233312   16.311293    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734600    5.940733   14.196385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022845    8.165571   14.201793    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305704    5.936047   14.205954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588329    8.164530   14.201706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595000    6.682620   16.305955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306124    8.914481   16.315594    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019724    6.685759   16.300001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303492    1.485554   14.202840    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588762    3.709498   14.195544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164009    4.455424   16.286720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591043    2.230675   16.306927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165592    5.939559   14.196717    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450247    8.165548   14.196318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735302    8.910670   16.300136    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448106    6.685216   16.303081    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165786    8.911440   16.297506    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166678    1.278066   20.067657    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118858    2.147813   18.985021    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866285    2.121362   20.677555    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832706    4.140442   19.706970    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950927    3.839933   18.600435    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626724    3.606685   20.007418    ( 0.0000,  0.0000,  0.0000)
  54 H      0.919910    4.688066   18.901875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438766    1.268427   20.636689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.418014    2.938952   20.412804    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398370    5.914675   20.735108    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696355    6.628743   20.934917    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803301    8.842944   20.051257    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990545    8.892269   18.999705    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628998    7.979951   20.405520    ( 0.0000,  0.0000,  0.0000)
  62 H      0.999488    8.633715   18.980284    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623436    5.663213   20.266641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514282    7.219360   20.512324    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307541    2.134638   19.968227    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840715    4.025318   19.585395    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095288    8.821451   19.955902    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873599    2.156345   20.999259    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016032    6.764139   21.052438    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824517    8.879986   19.984233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146616    4.457172   19.845802    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978053    6.392851   20.830993    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:08  -4.22   +inf  -266.937111    3             
iter:   2  06:53:11  -5.30  -3.52  -266.936010    3             
iter:   3  06:54:14  -5.89  -3.62  -266.935679    3             
iter:   4  06:55:17  -5.56  -3.76  -266.935198    3             
iter:   5  06:56:20  -5.72  -3.86  -266.934816    2             
iter:   6  06:57:23  -6.17  -4.02  -266.934788    2             
iter:   7  06:58:26  -6.21  -4.28  -266.934890    2             
iter:   8  06:59:29  -6.81  -4.38  -266.934918    2             
iter:   9  07:00:32  -6.43  -4.34  -266.934815    2             
iter:  10  07:01:35  -7.53  -4.58  -266.934844    2             

Converged after 10 iterations.

Dipole moment: (30.579752, 11.189976, 0.084450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.981628
Potential:     +464.587727
External:        +0.000000
XC:            -122.170042
Entropy (-ST):   -0.552813
Local:          +10.905506
--------------------------
Free energy:   -267.211250
Extrapolated:  -266.934844

Fermi level: -2.25197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49191    0.22920
  0   295     -2.46470    0.22338
  0   296     -2.43940    0.21674
  0   297     -2.29022    0.14862

  1   294     -2.55189    0.23813
  1   295     -2.53443    0.23600
  1   296     -2.49037    0.22890
  1   297     -2.38595    0.19811


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00097    0.04250
  1 Cu    0.00276    0.00160    0.04173
  2 Cu    0.00068   -0.00154    0.04263
  3 Cu    0.00166    0.00271    0.04408
  4 Cu    0.00667    0.00053   -0.02169
  5 Cu    0.00448    0.00907   -0.01039
  6 Cu    0.00077   -0.00249   -0.02054
  7 Cu    0.00063    0.00309   -0.00006
  8 Cu   -0.00098   -0.00183    0.00155
  9 Cu    0.00018   -0.00154   -0.00148
 10 Cu    0.00047   -0.00155    0.00133
 11 Cu    0.00086   -0.00083    0.00023
 12 Cu   -0.00011   -0.00245    0.00528
 13 Cu    0.00304   -0.00592   -0.00656
 14 Cu    0.00096   -0.00006   -0.00358
 15 Cu   -0.00033   -0.00414   -0.00073
 16 Cu    0.00065    0.00046    0.04460
 17 Cu    0.00233    0.00009    0.03763
 18 Cu    0.00050    0.00249    0.04060
 19 Cu   -0.00149    0.00120    0.04239
 20 Cu   -0.00025   -0.00310    0.00176
 21 Cu    0.00675    0.00887   -0.00383
 22 Cu   -0.00619    0.01102   -0.00564
 23 Cu    0.00044    0.00055   -0.00087
 24 Cu    0.00005   -0.00136    0.00307
 25 Cu   -0.00069   -0.00121    0.00207
 26 Cu   -0.00046   -0.00220    0.00305
 27 Cu   -0.00049   -0.00357    0.00581
 28 Cu    0.00038   -0.00346    0.00179
 29 Cu   -0.00029   -0.00177    0.00297
 30 Cu    0.00003    0.00143    0.04558
 31 Cu   -0.00297    0.00172    0.04197
 32 Cu   -0.00016    0.00316    0.00262
 33 Cu   -0.00350    0.00026   -0.03495
 34 Cu    0.00109   -0.00185    0.00083
 35 Cu   -0.00102   -0.00112    0.00057
 36 Cu   -0.00045   -0.00251    0.00330
 37 Cu   -0.00015   -0.00266    0.00467
 38 Cu    0.00030    0.00415    0.03930
 39 Cu    0.00018    0.00062    0.04516
 40 Cu   -0.00460    0.00826   -0.00939
 41 Cu    0.00904    0.00915   -0.01184
 42 Cu    0.00334    0.00768   -0.02086
 43 Cu   -0.00016   -0.00071    0.00056
 44 Cu    0.00048   -0.00121    0.00306
 45 Cu    0.00046   -0.00237    0.00290
 46 Cu    0.00044   -0.00107    0.00499
 47 Cu   -0.00020   -0.00262    0.00357
 48 H    -0.02185    0.00504    0.00128
 49 H    -0.01244   -0.00192   -0.00831
 50 H     0.00672   -0.00562   -0.02052
 51 H    -0.01098    0.02562    0.00454
 52 H     0.01228    0.04322    0.08117
 53 H    -0.01061    0.02625   -0.07303
 54 H    -0.00835   -0.03184   -0.06428
 55 H    -0.00803    0.00628   -0.01263
 56 H     0.01489   -0.02841    0.06815
 57 H     0.00946   -0.01463   -0.04357
 58 H     0.01433   -0.00273   -0.00314
 59 H    -0.01072    0.02245    0.00011
 60 H     0.00308    0.01647   -0.01203
 61 H     0.00368    0.00986   -0.00050
 62 H     0.00380    0.01603    0.00152
 63 H    -0.07819   -0.14615   -0.11709
 64 H     0.08734   -0.14440    0.05713
 65 O    -0.02293    0.00484   -0.00680
 66 O    -0.00161   -0.00455    0.01677
 67 O     0.00101    0.01336    0.00111
 68 O    -0.00093   -0.02137    0.01775
 69 O    -0.01719    0.02195    0.00849
 70 O     0.01273    0.01355    0.01675
 71 O    -0.03523    0.02648   -0.07214
 72 O    -0.01830    0.33916    0.06757

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166006    1.487997   14.199751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448388    3.708768   14.191061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736766    1.488205   14.202411    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023930    3.708731   14.197437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307514    4.451720   16.311685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020213    2.234792   16.327216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734985    4.455719   16.276697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452693    2.233766   16.311561    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734480    5.940957   14.196498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022646    8.165756   14.201925    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305429    5.936308   14.205996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588053    8.164764   14.201758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594739    6.682981   16.306160    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305785    8.914904   16.315340    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019420    6.686244   16.300044    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303149    1.485782   14.203059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588400    3.709701   14.195342    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163647    4.455836   16.286205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590736    2.231137   16.307005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165406    5.939942   14.196467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450128    8.165787   14.196409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734997    8.911013   16.300029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447740    6.685597   16.303212    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165445    8.911856   16.297421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167134    1.277428   20.068691    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120136    2.146399   18.985713    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864783    2.123420   20.678578    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832409    4.140775   19.699116    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952213    3.835622   18.597114    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629253    3.609116   19.994930    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916550    4.687428   18.886178    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438069    1.270972   20.637044    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416312    2.941491   20.408974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398866    5.911862   20.732511    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696079    6.624389   20.934901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803249    8.840729   20.051874    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991093    8.889086   19.000373    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628591    7.977107   20.405917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998456    8.630078   18.980560    ( 0.0000,  0.0000,  0.0000)
  63 H      4.619938    5.654157   20.261189    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516525    7.210194   20.515404    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309267    2.134526   19.968677    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841186    4.022463   19.580117    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095162    8.817915   19.955969    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871718    2.158669   20.998447    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.017565    6.761335   21.053020    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825064    8.878046   19.985761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147870    4.458932   19.828804    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976659    6.400568   20.833405    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:51  -3.93   +inf  -266.934886    3             
iter:   2  07:07:54  -5.33  -3.50  -266.933840    3             
iter:   3  07:08:57  -4.74  -3.61  -266.933953    3             
iter:   4  07:10:00  -5.07  -3.40  -266.932185    2             
iter:   5  07:11:03  -5.33  -3.66  -266.930570    3             
iter:   6  07:12:06  -5.67  -3.98  -266.930560    2             
iter:   7  07:13:09  -6.02  -4.19  -266.930684    2             
iter:   8  07:14:13  -7.02  -4.20  -266.930635    2             
iter:   9  07:15:15  -6.13  -4.29  -266.930535    2             
iter:  10  07:16:18  -7.05  -4.60  -266.930541    2             
iter:  11  07:17:21  -7.33  -4.63  -266.930533    2             
iter:  12  07:18:25  -7.49  -4.77  -266.930507    2             

Converged after 12 iterations.

Dipole moment: (30.763246, 11.637231, 0.084094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.956217
Potential:     +464.548328
External:        +0.000000
XC:            -122.157754
Entropy (-ST):   -0.552850
Local:          +10.911562
--------------------------
Free energy:   -267.206932
Extrapolated:  -266.930507

Fermi level: -2.25335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49343    0.22922
  0   295     -2.46626    0.22342
  0   296     -2.44088    0.21677
  0   297     -2.29176    0.14872

  1   294     -2.55339    0.23815
  1   295     -2.53559    0.23597
  1   296     -2.49185    0.22892
  1   297     -2.38690    0.19794


No gap

Forces in eV/Ang:
  0 Cu    0.00027   -0.00115    0.03972
  1 Cu    0.00282    0.00078    0.03910
  2 Cu    0.00060   -0.00170    0.04012
  3 Cu    0.00130    0.00192    0.04170
  4 Cu    0.00595    0.00065   -0.02309
  5 Cu    0.00363    0.00954   -0.01257
  6 Cu    0.00108   -0.00239   -0.02234
  7 Cu    0.00038    0.00337   -0.00289
  8 Cu   -0.00066   -0.00040   -0.00084
  9 Cu   -0.00099   -0.00088   -0.00379
 10 Cu   -0.00129    0.00028   -0.00076
 11 Cu    0.00101    0.00032   -0.00105
 12 Cu   -0.00185   -0.00302   -0.00640
 13 Cu    0.00321   -0.00569   -0.01544
 14 Cu    0.00230   -0.00045   -0.01643
 15 Cu    0.00097   -0.00424   -0.00944
 16 Cu    0.00100    0.00059    0.04224
 17 Cu    0.00264    0.00086    0.03499
 18 Cu    0.00019    0.00262    0.03828
 19 Cu   -0.00141    0.00191    0.03960
 20 Cu    0.00024   -0.00312   -0.00109
 21 Cu    0.00647    0.00881   -0.00515
 22 Cu   -0.00574    0.01123   -0.00738
 23 Cu   -0.00075   -0.00085   -0.00220
 24 Cu   -0.00021   -0.00217    0.00119
 25 Cu    0.00039   -0.00309    0.00147
 26 Cu    0.00117   -0.00302    0.00129
 27 Cu   -0.00101   -0.00221   -0.00373
 28 Cu    0.00063   -0.00369   -0.00300
 29 Cu   -0.00025   -0.00162   -0.00572
 30 Cu    0.00046    0.00123    0.04267
 31 Cu   -0.00266    0.00087    0.03952
 32 Cu    0.00050    0.00367    0.00025
 33 Cu   -0.00354    0.00041   -0.03659
 34 Cu    0.00258    0.00007   -0.00137
 35 Cu    0.00010   -0.00018   -0.00124
 36 Cu   -0.00017   -0.00262   -0.00612
 37 Cu   -0.00121   -0.00370   -0.00453
 38 Cu    0.00027    0.00433    0.03680
 39 Cu   -0.00020    0.00138    0.04274
 40 Cu   -0.00464    0.00873   -0.01209
 41 Cu    0.00817    0.00914   -0.01427
 42 Cu    0.00275    0.00782   -0.02247
 43 Cu   -0.00005   -0.00230   -0.00071
 44 Cu   -0.00091   -0.00186    0.00126
 45 Cu    0.00071   -0.00257   -0.00395
 46 Cu    0.00100   -0.00020   -0.00517
 47 Cu   -0.00072   -0.00326   -0.00467
 48 H    -0.02105    0.00509    0.00158
 49 H    -0.01588   -0.00387   -0.01353
 50 H     0.00216   -0.01044   -0.01929
 51 H    -0.00243    0.02428    0.00473
 52 H     0.02642    0.03479    0.01533
 53 H    -0.01863    0.00762   -0.06001
 54 H    -0.00859   -0.01770   -0.09474
 55 H    -0.01833   -0.02391   -0.02273
 56 H     0.02480   -0.05423    0.08342
 57 H    -0.02232    0.05783   -0.02264
 58 H    -0.02397    0.01189   -0.00464
 59 H     0.01776    0.02426   -0.00144
 60 H    -0.00299    0.01888    0.02899
 61 H     0.00175    0.01381   -0.00111
 62 H     0.00532    0.01754    0.00111
 63 H     0.17435    0.39004    0.29521
 64 H    -0.21628    0.40621   -0.15545
 65 O    -0.02359    0.00952   -0.00472
 66 O    -0.02852    0.03680    0.11039
 67 O    -0.00533    0.01271    0.00428
 68 O     0.00861    0.01812    0.01115
 69 O     0.06556   -0.05732   -0.01927
 70 O    -0.01625    0.04008   -0.03130
 71 O    -0.02637    0.01773   -0.00505
 72 O     0.03490   -0.82310   -0.15283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166005    1.488021   14.199746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448376    3.708780   14.191027    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736750    1.488234   14.202412    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023934    3.708752   14.197434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307496    4.451736   16.311600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020212    2.234799   16.327140    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735000    4.455737   16.276564    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452696    2.233766   16.311498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734469    5.940949   14.196490    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022637    8.165752   14.201923    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305428    5.936295   14.206001    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588059    8.164760   14.201758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594721    6.683006   16.306101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305775    8.914914   16.315287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019415    6.686267   16.299965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303152    1.485814   14.203061    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588396    3.709719   14.195322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163629    4.455852   16.286130    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590712    2.231135   16.306934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165402    5.939937   14.196451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450115    8.165785   14.196408    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734996    8.911017   16.299960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447742    6.685628   16.303136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165431    8.911861   16.297347    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167123    1.277428   20.068729    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120100    2.146306   18.985680    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864732    2.123395   20.678599    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832500    4.140902   19.698813    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952429    3.835541   18.596491    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629303    3.609104   19.994425    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916550    4.687337   18.885492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437950    1.270829   20.636955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416369    2.941318   20.408987    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398676    5.912318   20.732466    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695817    6.624353   20.934884    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803451    8.840694   20.051862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991091    8.889044   19.000709    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628577    7.977053   20.405933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998467    8.630008   18.980576    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621791    5.658027   20.264153    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514322    7.214204   20.513843    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309321    2.134619   19.968679    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840971    4.022622   19.580597    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095112    8.817808   19.956002    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871720    2.159039   20.998374    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016922    6.760634   21.052851    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824914    8.878153   19.985468    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147847    4.459056   19.828943    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977036    6.392023   20.831854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:29  -4.41   +inf  -266.945359    3             
iter:   2  07:21:32  -4.61  -3.25  -266.942374    2             
iter:   3  07:22:35  -5.43  -3.34  -266.938150    2             
iter:   4  07:23:38  -4.94  -3.86  -266.937253    3             
iter:   5  07:24:41  -6.43  -4.06  -266.936972    2             
iter:   6  07:25:44  -5.88  -4.07  -266.936894    2             
iter:   7  07:26:47  -6.92  -4.63  -266.936911    2             
iter:   8  07:27:50  -6.91  -4.67  -266.936927    2             
iter:   9  07:28:53  -7.76  -4.71  -266.936928    2             

Converged after 9 iterations.

Dipole moment: (30.721614, 11.641121, 0.082765) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.188282
Potential:     +464.754445
External:        +0.000000
XC:            -122.140223
Entropy (-ST):   -0.552763
Local:          +10.913513
--------------------------
Free energy:   -267.213309
Extrapolated:  -266.936928

Fermi level: -2.25381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49369    0.22918
  0   295     -2.46661    0.22340
  0   296     -2.44119    0.21672
  0   297     -2.29212    0.14866

  1   294     -2.55381    0.23814
  1   295     -2.53622    0.23599
  1   296     -2.49229    0.22892
  1   297     -2.38739    0.19795


No gap

Forces in eV/Ang:
  0 Cu   -0.00017   -0.00125    0.04051
  1 Cu    0.00264    0.00119    0.03997
  2 Cu    0.00080   -0.00180    0.04082
  3 Cu    0.00109    0.00223    0.04288
  4 Cu    0.00559    0.00093   -0.02095
  5 Cu    0.00332    0.00987   -0.01041
  6 Cu    0.00123   -0.00212   -0.02013
  7 Cu    0.00023    0.00378   -0.00064
  8 Cu   -0.00070   -0.00035    0.00227
  9 Cu   -0.00128   -0.00141   -0.00043
 10 Cu   -0.00162    0.00047    0.00188
 11 Cu    0.00085   -0.00032    0.00199
 12 Cu   -0.00335   -0.00229    0.00272
 13 Cu    0.00420   -0.00539   -0.00843
 14 Cu    0.00499    0.00125   -0.00859
 15 Cu    0.00078   -0.00692   -0.00622
 16 Cu    0.00119    0.00073    0.04308
 17 Cu    0.00305    0.00056    0.03577
 18 Cu   -0.00017    0.00277    0.03921
 19 Cu   -0.00161    0.00154    0.04038
 20 Cu    0.00050   -0.00339    0.00078
 21 Cu    0.00628    0.00845   -0.00345
 22 Cu   -0.00544    0.01087   -0.00564
 23 Cu   -0.00102   -0.00126    0.00043
 24 Cu   -0.00021   -0.00160    0.00323
 25 Cu    0.00067   -0.00336    0.00413
 26 Cu    0.00160   -0.00235    0.00401
 27 Cu   -0.00195   -0.00281    0.00336
 28 Cu    0.00079   -0.00296    0.00304
 29 Cu   -0.00023   -0.00387    0.00351
 30 Cu    0.00069    0.00115    0.04341
 31 Cu   -0.00226    0.00123    0.04065
 32 Cu    0.00094    0.00398    0.00250
 33 Cu   -0.00334    0.00059   -0.03438
 34 Cu    0.00295    0.00014    0.00153
 35 Cu    0.00055   -0.00088    0.00220
 36 Cu   -0.00142   -0.00208   -0.00161
 37 Cu   -0.00196   -0.00409    0.00045
 38 Cu    0.00043    0.00442    0.03788
 39 Cu   -0.00041    0.00109    0.04342
 40 Cu   -0.00444    0.00855   -0.01029
 41 Cu    0.00769    0.00880   -0.01259
 42 Cu    0.00261    0.00750   -0.02077
 43 Cu   -0.00002   -0.00265    0.00235
 44 Cu   -0.00129   -0.00120    0.00370
 45 Cu   -0.00023   -0.00208    0.00353
 46 Cu    0.00196    0.00035    0.00188
 47 Cu    0.00016   -0.00249    0.00184
 48 H    -0.02253    0.00913    0.00094
 49 H    -0.01585   -0.00243   -0.01156
 50 H     0.00364   -0.00703   -0.02024
 51 H    -0.00935    0.02380    0.00812
 52 H     0.02005    0.04318    0.06316
 53 H    -0.01885    0.00771   -0.05634
 54 H    -0.00118   -0.02356   -0.06498
 55 H    -0.00956   -0.00427   -0.01508
 56 H     0.01756   -0.03850    0.07451
 57 H    -0.00206    0.00984   -0.04061
 58 H     0.00760    0.00321   -0.00306
 59 H     0.00123    0.02289   -0.00108
 60 H     0.00110    0.01923    0.00119
 61 H     0.00290    0.01056   -0.00080
 62 H     0.00515    0.01759    0.00039
 63 H     0.00413    0.02490    0.01405
 64 H     0.00942    0.00227    0.00155
 65 O    -0.02427    0.00581   -0.00863
 66 O    -0.00870    0.01519    0.05522
 67 O     0.00125    0.01312    0.00135
 68 O     0.00717   -0.01010    0.01431
 69 O     0.00887   -0.00782   -0.00276
 70 O    -0.00128    0.02184   -0.00236
 71 O    -0.03932    0.01537   -0.03436
 72 O    -0.01956   -0.01018   -0.01544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166002    1.488082   14.199783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448341    3.708801   14.190998    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736704    1.488307   14.202457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708795   14.197471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307432    4.451789   16.311531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020219    2.234828   16.327075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735075    4.455808   16.276371    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452697    2.233730   16.311399    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734439    5.940924   14.196512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022617    8.165752   14.201948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305429    5.936264   14.206053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588078    8.164761   14.201797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594662    6.683062   16.306066    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305751    8.914954   16.315249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019401    6.686295   16.299912    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303163    1.485896   14.203113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588392    3.709752   14.195325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163566    4.455903   16.286020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590641    2.231130   16.306839    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165393    5.939922   14.196458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450079    8.165793   14.196442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734978    8.911038   16.299905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447760    6.685714   16.303058    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165409    8.911888   16.297264    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167101    1.277485   20.068811    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120029    2.146101   18.985641    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864624    2.123398   20.678659    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832629    4.141178   19.698105    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952839    3.835424   18.595638    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629447    3.609066   19.993295    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916673    4.687045   18.884350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437806    1.270794   20.636874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416373    2.941190   20.408782    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398534    5.912665   20.732112    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695664    6.624117   20.934871    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803685    8.840558   20.051837    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991151    8.888922   19.001090    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628556    7.976853   20.405978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998484    8.629810   18.980603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623637    5.661706   20.266956    ( 0.0000,  0.0000,  0.0000)
  64 H      4.512485    7.217632   20.512502    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309477    2.134783   19.968634    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840768    4.022650   19.580828    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095092    8.817530   19.956037    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871694    2.159511   20.998228    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016248    6.759698   21.052700    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824784    8.878096   19.985210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147629    4.459309   19.828855    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977115    6.383947   20.830239    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:34  -4.62   +inf  -266.933502    2             
iter:   2  07:31:37  -5.84  -3.72  -266.933148    2             
iter:   3  07:32:40  -5.75  -3.85  -266.932879    2             
iter:   4  07:33:43  -4.82  -3.69  -266.933101    2             
iter:   5  07:34:46  -5.53  -4.01  -266.931872    2             
iter:   6  07:35:49  -6.00  -4.38  -266.931791    2             
iter:   7  07:36:52  -6.72  -4.53  -266.931753    2             
iter:   8  07:37:55  -7.08  -4.70  -266.931741    2             
iter:   9  07:38:58  -6.73  -4.59  -266.931765    2             
iter:  10  07:40:01  -7.87  -5.01  -266.931770    2             

Converged after 10 iterations.

Dipole moment: (30.682476, 11.669298, 0.083987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.919146
Potential:     +464.530308
External:        +0.000000
XC:            -122.180934
Entropy (-ST):   -0.552800
Local:          +10.914402
--------------------------
Free energy:   -267.208170
Extrapolated:  -266.931770

Fermi level: -2.25300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49298    0.22920
  0   295     -2.46579    0.22340
  0   296     -2.44034    0.21672
  0   297     -2.29129    0.14864

  1   294     -2.55296    0.23814
  1   295     -2.53534    0.23598
  1   296     -2.49145    0.22891
  1   297     -2.38660    0.19796


No gap

Forces in eV/Ang:
  0 Cu    0.00043   -0.00149    0.04075
  1 Cu    0.00283    0.00084    0.04028
  2 Cu    0.00061   -0.00204    0.04093
  3 Cu    0.00144    0.00192    0.04284
  4 Cu    0.00625    0.00127   -0.02155
  5 Cu    0.00379    0.00933   -0.01123
  6 Cu    0.00079   -0.00178   -0.02079
  7 Cu    0.00043    0.00323   -0.00141
  8 Cu   -0.00084   -0.00038    0.00022
  9 Cu   -0.00099   -0.00034   -0.00145
 10 Cu   -0.00084    0.00019   -0.00037
 11 Cu    0.00073    0.00027   -0.00057
 12 Cu   -0.00240   -0.00223   -0.00138
 13 Cu    0.00349   -0.00601   -0.01107
 14 Cu    0.00291    0.00092   -0.01142
 15 Cu    0.00064   -0.00542   -0.00784
 16 Cu    0.00087    0.00099    0.04355
 17 Cu    0.00247    0.00084    0.03623
 18 Cu    0.00037    0.00301    0.03966
 19 Cu   -0.00140    0.00186    0.04081
 20 Cu    0.00008   -0.00372    0.00040
 21 Cu    0.00649    0.00904   -0.00357
 22 Cu   -0.00607    0.01149   -0.00580
 23 Cu   -0.00080   -0.00084   -0.00185
 24 Cu    0.00004   -0.00227    0.00104
 25 Cu    0.00051   -0.00282    0.00160
 26 Cu    0.00075   -0.00332    0.00168
 27 Cu   -0.00122   -0.00275    0.00009
 28 Cu    0.00044   -0.00373    0.00123
 29 Cu   -0.00043   -0.00287   -0.00006
 30 Cu    0.00031    0.00089    0.04366
 31 Cu   -0.00280    0.00092    0.04069
 32 Cu    0.00025    0.00343    0.00168
 33 Cu   -0.00358    0.00094   -0.03506
 34 Cu    0.00232   -0.00047   -0.00113
 35 Cu    0.00039    0.00013    0.00037
 36 Cu   -0.00034   -0.00198   -0.00459
 37 Cu   -0.00112   -0.00376   -0.00181
 38 Cu    0.00025    0.00467    0.03812
 39 Cu   -0.00005    0.00138    0.04386
 40 Cu   -0.00469    0.00819   -0.01070
 41 Cu    0.00833    0.00850   -0.01296
 42 Cu    0.00301    0.00810   -0.02093
 43 Cu   -0.00005   -0.00253    0.00083
 44 Cu   -0.00072   -0.00222    0.00137
 45 Cu    0.00035   -0.00257    0.00192
 46 Cu    0.00145   -0.00033   -0.00095
 47 Cu   -0.00004   -0.00306    0.00053
 48 H    -0.02309    0.01155    0.00054
 49 H    -0.01563   -0.00230   -0.01041
 50 H     0.00659   -0.00418   -0.02143
 51 H    -0.01738    0.02290    0.01113
 52 H     0.01348    0.05035    0.10796
 53 H    -0.01971    0.00590   -0.05100
 54 H     0.00737   -0.02774   -0.03482
 55 H    -0.00117    0.01353   -0.00748
 56 H     0.00992   -0.02322    0.06604
 57 H     0.01865   -0.03948   -0.05911
 58 H     0.03671   -0.00598   -0.00149
 59 H    -0.01608    0.02113   -0.00054
 60 H     0.00523    0.01911   -0.02663
 61 H     0.00406    0.00769   -0.00037
 62 H     0.00463    0.01718   -0.00038
 63 H    -0.17682   -0.35107   -0.28164
 64 H     0.19426   -0.33802    0.12925
 65 O    -0.02461   -0.00044   -0.00888
 66 O     0.00386   -0.00636    0.00124
 67 O     0.00309    0.01463    0.00338
 68 O     0.00212   -0.04190    0.01772
 69 O    -0.04963    0.05002    0.01530
 70 O     0.01691    0.00670    0.03105
 71 O    -0.04632    0.02236   -0.06957
 72 O    -0.02046    0.75849    0.16569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166001    1.488088   14.199785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448338    3.708805   14.190995    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736701    1.488314   14.202458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708800   14.197471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307426    4.451795   16.311523    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020219    2.234829   16.327068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735080    4.455817   16.276350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452697    2.233727   16.311388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734436    5.940922   14.196511    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022615    8.165751   14.201947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305429    5.936261   14.206055    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588079    8.164759   14.201798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594656    6.683068   16.306061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305748    8.914956   16.315247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019399    6.686298   16.299906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303163    1.485903   14.203114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588392    3.709758   14.195324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163561    4.455909   16.286005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590635    2.231130   16.306828    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165392    5.939920   14.196458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450076    8.165792   14.196442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734977    8.911040   16.299903    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447761    6.685722   16.303049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165407    8.911890   16.297258    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167094    1.277501   20.068818    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120021    2.146082   18.985640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864623    2.123408   20.678660    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832615    4.141205   19.698044    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952860    3.835441   18.595714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629458    3.609058   19.993194    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916714    4.686997   18.884334    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437820    1.270854   20.636892    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416348    2.941228   20.408737    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398591    5.912530   20.732009    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695753    6.624061   20.934875    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803649    8.840540   20.051836    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991172    8.888911   19.001032    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628558    7.976823   20.405984    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998485    8.629790   18.980603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623205    5.660782   20.266226    ( 0.0000,  0.0000,  0.0000)
  64 H      4.512981    7.216735   20.512839    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309490    2.134780   19.968625    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840797    4.022578   19.580667    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095101    8.817507   19.956043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871677    2.159451   20.998226    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016380    6.759795   21.052746    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824831    8.878036   19.985297    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147574    4.459351   19.828727    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977068    6.385845   20.830663    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:41  -5.48   +inf  -266.934349    2             
iter:   2  07:42:45  -6.79  -4.22  -266.934172    2             
iter:   3  07:43:48  -5.77  -4.39  -266.934152    2             
iter:   4  07:44:51  -6.42  -4.42  -266.934158    2             
iter:   5  07:45:54  -6.46  -4.31  -266.934068    2             
iter:   6  07:46:57  -7.19  -4.88  -266.934060    2             
iter:   7  07:48:00  -7.19  -5.03  -266.934050    2             
iter:   8  07:49:03  -8.04  -5.21  -266.934049    2             

Converged after 8 iterations.

Dipole moment: (30.692593, 11.675632, 0.083274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.932988
Potential:     +464.539889
External:        +0.000000
XC:            -122.175855
Entropy (-ST):   -0.552802
Local:          +10.911306
--------------------------
Free energy:   -267.210450
Extrapolated:  -266.934049

Fermi level: -2.25313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49309    0.22920
  0   295     -2.46592    0.22340
  0   296     -2.44046    0.21671
  0   297     -2.29142    0.14865

  1   294     -2.55309    0.23814
  1   295     -2.53548    0.23598
  1   296     -2.49156    0.22891
  1   297     -2.38679    0.19798


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00120    0.04344
  1 Cu    0.00286    0.00143    0.04226
  2 Cu    0.00061   -0.00175    0.04361
  3 Cu    0.00149    0.00261    0.04478
  4 Cu    0.00633    0.00045   -0.02265
  5 Cu    0.00403    0.00916   -0.01121
  6 Cu    0.00080   -0.00262   -0.02190
  7 Cu    0.00052    0.00296   -0.00122
  8 Cu   -0.00079   -0.00087   -0.00023
  9 Cu   -0.00137   -0.00095   -0.00102
 10 Cu   -0.00081   -0.00070   -0.00097
 11 Cu    0.00063   -0.00062   -0.00070
 12 Cu   -0.00152   -0.00305    0.00060
 13 Cu    0.00301   -0.00581   -0.00940
 14 Cu    0.00129   -0.00015   -0.00941
 15 Cu    0.00030   -0.00428   -0.00545
 16 Cu    0.00091    0.00070    0.04497
 17 Cu    0.00248    0.00013    0.03840
 18 Cu    0.00035    0.00272    0.04100
 19 Cu   -0.00138    0.00125    0.04299
 20 Cu   -0.00004   -0.00288    0.00038
 21 Cu    0.00660    0.00927   -0.00491
 22 Cu   -0.00603    0.01163   -0.00703
 23 Cu   -0.00116    0.00008   -0.00210
 24 Cu    0.00005   -0.00150   -0.00013
 25 Cu    0.00086   -0.00184    0.00121
 26 Cu    0.00056   -0.00276    0.00074
 27 Cu   -0.00041   -0.00300    0.00159
 28 Cu    0.00063   -0.00315    0.00208
 29 Cu   -0.00051   -0.00275    0.00137
 30 Cu    0.00021    0.00120    0.04649
 31 Cu   -0.00287    0.00163    0.04269
 32 Cu   -0.00008    0.00325    0.00174
 33 Cu   -0.00368    0.00037   -0.03609
 34 Cu    0.00224   -0.00142   -0.00196
 35 Cu    0.00087   -0.00044    0.00064
 36 Cu    0.00039   -0.00282   -0.00241
 37 Cu   -0.00030   -0.00328    0.00016
 38 Cu    0.00020    0.00441    0.03953
 39 Cu   -0.00005    0.00068    0.04596
 40 Cu   -0.00479    0.00881   -0.01084
 41 Cu    0.00856    0.00937   -0.01302
 42 Cu    0.00285    0.00822   -0.02216
 43 Cu   -0.00004   -0.00199    0.00096
 44 Cu   -0.00053   -0.00164    0.00065
 45 Cu    0.00029   -0.00175    0.00315
 46 Cu    0.00072   -0.00110    0.00060
 47 Cu   -0.00018   -0.00240    0.00173
 48 H    -0.02272    0.01071    0.00067
 49 H    -0.01563   -0.00243   -0.01058
 50 H     0.00637   -0.00463   -0.02131
 51 H    -0.01644    0.02319    0.01151
 52 H     0.01494    0.04900    0.09822
 53 H    -0.01976    0.00605   -0.05024
 54 H     0.00586   -0.02577   -0.04047
 55 H    -0.00299    0.00942   -0.00900
 56 H     0.01142   -0.02574    0.06802
 57 H     0.01346   -0.02846   -0.05473
 58 H     0.02998   -0.00526   -0.00203
 59 H    -0.01242    0.02149   -0.00082
 60 H     0.00385    0.01925   -0.01998
 61 H     0.00421    0.00839   -0.00060
 62 H     0.00484    0.01724    0.00033
 63 H    -0.13217   -0.25879   -0.20900
 64 H     0.15043   -0.25802    0.09952
 65 O    -0.02486   -0.00058   -0.00928
 66 O     0.00270    0.00105    0.01375
 67 O     0.00203    0.01436    0.00264
 68 O     0.00318   -0.03632    0.01699
 69 O    -0.03630    0.03828    0.01062
 70 O     0.01232    0.01262    0.02143
 71 O    -0.04319    0.02014   -0.06422
 72 O    -0.02308    0.57673    0.11826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166000    1.488099   14.199787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448330    3.708812   14.190991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736695    1.488326   14.202459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708809   14.197472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307416    4.451805   16.311511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020218    2.234833   16.327059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735086    4.455830   16.276316    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452695    2.233725   16.311371    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734429    5.940921   14.196508    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022612    8.165751   14.201941    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305430    5.936259   14.206057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588079    8.164757   14.201797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594648    6.683078   16.306055    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305742    8.914964   16.315244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019395    6.686305   16.299899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303163    1.485914   14.203115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588392    3.709767   14.195323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163553    4.455919   16.285981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590625    2.231131   16.306812    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165390    5.939919   14.196458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450071    8.165791   14.196440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734974    8.911045   16.299901    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447762    6.685735   16.303037    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165403    8.911896   16.297250    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167083    1.277532   20.068833    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120006    2.146042   18.985640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864619    2.123428   20.678664    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832590    4.141259   19.697918    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952905    3.835467   18.595834    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629482    3.609042   19.992990    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916794    4.686907   18.884287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437845    1.270965   20.636923    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416301    2.941301   20.408643    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398691    5.912289   20.731815    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695913    6.623950   20.934881    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803588    8.840502   20.051834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991210    8.888886   19.000934    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628562    7.976763   20.405995    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998487    8.629748   18.980606    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622458    5.659174   20.264953    ( 0.0000,  0.0000,  0.0000)
  64 H      4.513861    7.215147   20.513435    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309518    2.134775   19.968607    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840855    4.022452   19.580369    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095116    8.817457   19.956053    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871647    2.159346   20.998218    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016610    6.759957   21.052826    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824913    8.877929   19.985444    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147475    4.459430   19.828483    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976965    6.389167   20.831388    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:43  -5.30   +inf  -266.936882    2             
iter:   2  07:51:46  -6.23  -3.97  -266.936856    2             
iter:   3  07:52:49  -6.58  -4.04  -266.936663    2             
iter:   4  07:53:52  -5.43  -4.19  -266.936779    3             
iter:   5  07:54:55  -6.26  -4.26  -266.936524    2             
iter:   6  07:55:58  -6.52  -4.64  -266.936492    2             
iter:   7  07:57:01  -7.48  -4.94  -266.936486    2             

Converged after 7 iterations.

Dipole moment: (30.709829, 11.685679, 0.083276) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.958783
Potential:     +464.556488
External:        +0.000000
XC:            -122.168890
Entropy (-ST):   -0.552811
Local:          +10.911105
--------------------------
Free energy:   -267.212891
Extrapolated:  -266.936486

Fermi level: -2.25368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49362    0.22920
  0   295     -2.46648    0.22340
  0   296     -2.44104    0.21672
  0   297     -2.29199    0.14865

  1   294     -2.55367    0.23814
  1   295     -2.53607    0.23599
  1   296     -2.49214    0.22891
  1   297     -2.38721    0.19793


No gap

Forces in eV/Ang:
  0 Cu    0.00043   -0.00139    0.04043
  1 Cu    0.00284    0.00100    0.03973
  2 Cu    0.00058   -0.00193    0.04071
  3 Cu    0.00143    0.00212    0.04237
  4 Cu    0.00625    0.00097   -0.02243
  5 Cu    0.00381    0.00934   -0.01174
  6 Cu    0.00081   -0.00208   -0.02171
  7 Cu    0.00043    0.00321   -0.00184
  8 Cu   -0.00082   -0.00065    0.00035
  9 Cu   -0.00111   -0.00065   -0.00109
 10 Cu   -0.00088   -0.00020   -0.00023
 11 Cu    0.00070   -0.00014   -0.00053
 12 Cu   -0.00205   -0.00268   -0.00027
 13 Cu    0.00323   -0.00597   -0.01057
 14 Cu    0.00191    0.00032   -0.01107
 15 Cu    0.00042   -0.00481   -0.00694
 16 Cu    0.00086    0.00086    0.04289
 17 Cu    0.00247    0.00066    0.03580
 18 Cu    0.00036    0.00288    0.03898
 19 Cu   -0.00138    0.00167    0.04035
 20 Cu    0.00007   -0.00343   -0.00015
 21 Cu    0.00653    0.00908   -0.00465
 22 Cu   -0.00603    0.01152   -0.00683
 23 Cu   -0.00093   -0.00043   -0.00182
 24 Cu    0.00002   -0.00192    0.00112
 25 Cu    0.00066   -0.00243    0.00161
 26 Cu    0.00077   -0.00302    0.00181
 27 Cu   -0.00078   -0.00261    0.00060
 28 Cu    0.00075   -0.00334    0.00129
 29 Cu   -0.00043   -0.00289    0.00111
 30 Cu    0.00031    0.00098    0.04342
 31 Cu   -0.00280    0.00110    0.04017
 32 Cu    0.00021    0.00343    0.00119
 33 Cu   -0.00361    0.00069   -0.03593
 34 Cu    0.00235   -0.00084   -0.00109
 35 Cu    0.00054   -0.00014    0.00068
 36 Cu    0.00030   -0.00259   -0.00433
 37 Cu   -0.00062   -0.00370   -0.00107
 38 Cu    0.00025    0.00455    0.03751
 39 Cu   -0.00005    0.00118    0.04344
 40 Cu   -0.00471    0.00845   -0.01130
 41 Cu    0.00835    0.00883   -0.01356
 42 Cu    0.00293    0.00812   -0.02196
 43 Cu   -0.00006   -0.00227    0.00112
 44 Cu   -0.00069   -0.00187    0.00156
 45 Cu    0.00029   -0.00195    0.00260
 46 Cu    0.00101   -0.00075   -0.00034
 47 Cu   -0.00027   -0.00264    0.00090
 48 H    -0.02166    0.00898    0.00095
 49 H    -0.01577   -0.00256   -0.01100
 50 H     0.00564   -0.00509   -0.02094
 51 H    -0.01450    0.02357    0.01133
 52 H     0.01762    0.04639    0.08082
 53 H    -0.01997    0.00608   -0.04993
 54 H     0.00309   -0.02281   -0.05097
 55 H    -0.00667    0.00164   -0.01210
 56 H     0.01450   -0.03123    0.07177
 57 H     0.00472   -0.00871   -0.04716
 58 H     0.01701   -0.00252   -0.00266
 59 H    -0.00558    0.02215   -0.00111
 60 H     0.00186    0.01937   -0.00877
 61 H     0.00396    0.00929   -0.00084
 62 H     0.00509    0.01725    0.00105
 63 H    -0.05539   -0.09987   -0.08355
 64 H     0.07057   -0.11234    0.04467
 65 O    -0.02558    0.00222   -0.00863
 66 O     0.00029    0.01312    0.03825
 67 O     0.00146    0.01447    0.00187
 68 O     0.00489   -0.02202    0.01603
 69 O    -0.01050    0.01420    0.00316
 70 O     0.00327    0.02268    0.00654
 71 O    -0.03973    0.01715   -0.05183
 72 O    -0.02083    0.24592    0.04205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165997    1.488118   14.199792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448318    3.708824   14.190986    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736685    1.488346   14.202463    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708823   14.197473    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307401    4.451823   16.311491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020215    2.234841   16.327044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735095    4.455852   16.276257    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452692    2.233723   16.311344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734418    5.940919   14.196504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022607    8.165751   14.201935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305431    5.936256   14.206061    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588080    8.164755   14.201798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594635    6.683096   16.306043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305733    8.914977   16.315237    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019388    6.686316   16.299888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303162    1.485934   14.203118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588393    3.709782   14.195321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163541    4.455935   16.285939    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590609    2.231132   16.306784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165387    5.939916   14.196459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450062    8.165790   14.196439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734970    8.911055   16.299898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447763    6.685757   16.303014    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165395    8.911907   16.297235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167074    1.277572   20.068858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119984    2.145975   18.985640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864607    2.123459   20.678676    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832562    4.141346   19.697709    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952990    3.835490   18.595932    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629525    3.609014   19.992666    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916911    4.686778   18.884170    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437869    1.271110   20.636963    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416235    2.941402   20.408492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398814    5.911987   20.731540    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696112    6.623778   20.934889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803520    8.840437   20.051828    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991263    8.888843   19.000829    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628568    7.976665   20.406013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998490    8.629674   18.980614    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621610    5.657313   20.263480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514916    7.213247   20.514147    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309567    2.134776   19.968579    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840938    4.022302   19.579986    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095137    8.817371   19.956065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871603    2.159243   20.998198    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016865    6.760109   21.052921    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825006    8.877797   19.985611    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147337    4.459542   19.828148    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976804    6.393010   20.832199    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:46  -5.17   +inf  -266.937529    3             
iter:   2  08:00:49  -6.26  -3.94  -266.937199    3             
iter:   3  08:01:52  -6.41  -4.06  -266.937210    2             
iter:   4  08:02:55  -5.62  -4.04  -266.936999    3             
iter:   5  08:03:58  -6.31  -4.22  -266.936896    3             
iter:   6  08:05:01  -6.53  -4.68  -266.936865    2             
iter:   7  08:06:04  -7.04  -4.86  -266.936858    2             
iter:   8  08:07:07  -7.73  -4.92  -266.936864    2             

Converged after 8 iterations.

Dipole moment: (30.729804, 11.700422, 0.081852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.993964
Potential:     +464.583615
External:        +0.000000
XC:            -122.162312
Entropy (-ST):   -0.552794
Local:          +10.912194
--------------------------
Free energy:   -267.213261
Extrapolated:  -266.936864

Fermi level: -2.25389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49380    0.22919
  0   295     -2.46667    0.22340
  0   296     -2.44124    0.21672
  0   297     -2.29219    0.14865

  1   294     -2.55386    0.23814
  1   295     -2.53624    0.23598
  1   296     -2.49232    0.22891
  1   297     -2.38761    0.19801


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00095    0.04493
  1 Cu    0.00285    0.00158    0.04341
  2 Cu    0.00062   -0.00153    0.04501
  3 Cu    0.00153    0.00277    0.04585
  4 Cu    0.00643   -0.00006   -0.02294
  5 Cu    0.00419    0.00909   -0.01104
  6 Cu    0.00076   -0.00311   -0.02219
  7 Cu    0.00056    0.00283   -0.00086
  8 Cu   -0.00087   -0.00121   -0.00006
  9 Cu   -0.00139   -0.00142   -0.00052
 10 Cu   -0.00053   -0.00126   -0.00086
 11 Cu    0.00058   -0.00132   -0.00080
 12 Cu   -0.00097   -0.00381    0.00144
 13 Cu    0.00277   -0.00621   -0.00870
 14 Cu    0.00016   -0.00102   -0.00879
 15 Cu    0.00007   -0.00382   -0.00425
 16 Cu    0.00092    0.00046    0.04590
 17 Cu    0.00250   -0.00002    0.03958
 18 Cu    0.00034    0.00248    0.04189
 19 Cu   -0.00140    0.00114    0.04427
 20 Cu   -0.00017   -0.00236    0.00068
 21 Cu    0.00666    0.00940   -0.00523
 22 Cu   -0.00605    0.01169   -0.00740
 23 Cu   -0.00119    0.00065   -0.00218
 24 Cu    0.00014   -0.00085   -0.00010
 25 Cu    0.00094   -0.00123    0.00105
 26 Cu    0.00022   -0.00229    0.00070
 27 Cu    0.00009   -0.00275    0.00210
 28 Cu    0.00077   -0.00270    0.00233
 29 Cu   -0.00050   -0.00222    0.00174
 30 Cu    0.00016    0.00146    0.04803
 31 Cu   -0.00291    0.00179    0.04380
 32 Cu   -0.00030    0.00318    0.00199
 33 Cu   -0.00375   -0.00002   -0.03643
 34 Cu    0.00206   -0.00210   -0.00198
 35 Cu    0.00096   -0.00095    0.00098
 36 Cu    0.00098   -0.00353   -0.00159
 37 Cu    0.00021   -0.00332    0.00128
 38 Cu    0.00021    0.00419    0.04042
 39 Cu   -0.00006    0.00052    0.04705
 40 Cu   -0.00483    0.00919   -0.01072
 41 Cu    0.00871    0.00990   -0.01281
 42 Cu    0.00281    0.00830   -0.02254
 43 Cu   -0.00007   -0.00165    0.00125
 44 Cu   -0.00026   -0.00117    0.00069
 45 Cu    0.00036   -0.00107    0.00348
 46 Cu    0.00023   -0.00132    0.00123
 47 Cu   -0.00037   -0.00188    0.00244
 48 H    -0.02050    0.00668    0.00103
 49 H    -0.01573   -0.00302   -0.01170
 50 H     0.00478   -0.00650   -0.02066
 51 H    -0.01204    0.02318    0.01002
 52 H     0.01995    0.04281    0.06049
 53 H    -0.01977    0.00614   -0.05000
 54 H     0.00016   -0.01955   -0.06382
 55 H    -0.01073   -0.00818   -0.01574
 56 H     0.01794   -0.03875    0.07575
 57 H    -0.00507    0.01438   -0.03853
 58 H     0.00126    0.00272   -0.00323
 59 H     0.00203    0.02262   -0.00108
 60 H     0.00017    0.01924    0.00373
 61 H     0.00329    0.01074   -0.00119
 62 H     0.00513    0.01734    0.00189
 63 H     0.02851    0.07862    0.05483
 64 H    -0.02689    0.06664   -0.02242
 65 O    -0.02633    0.00376   -0.00901
 66 O    -0.00557    0.02273    0.05994
 67 O    -0.00044    0.01419    0.00112
 68 O     0.00654   -0.00966    0.01461
 69 O     0.01572   -0.00966   -0.00481
 70 O    -0.00347    0.03034   -0.00773
 71 O    -0.03439    0.01267   -0.04032
 72 O    -0.00975   -0.11213   -0.03172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165997    1.488119   14.199792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448317    3.708825   14.190985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736685    1.488347   14.202464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708823   14.197472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307400    4.451823   16.311491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020214    2.234841   16.327044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735094    4.455853   16.276254    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452692    2.233724   16.311344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734417    5.940919   14.196503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022607    8.165751   14.201934    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305431    5.936257   14.206062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588079    8.164755   14.201797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594634    6.683098   16.306043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305732    8.914978   16.315237    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019388    6.686317   16.299888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303162    1.485934   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588393    3.709783   14.195321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163540    4.455935   16.285937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590608    2.231133   16.306783    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165386    5.939916   14.196459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450062    8.165791   14.196439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734969    8.911056   16.299898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447763    6.685759   16.303014    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165395    8.911908   16.297235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167075    1.277572   20.068860    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119982    2.145970   18.985640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864605    2.123460   20.678677    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832562    4.141352   19.697691    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953000    3.835487   18.595917    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629529    3.609012   19.992642    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916918    4.686772   18.884149    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437867    1.271112   20.636963    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416233    2.941403   20.408483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398814    5.911987   20.731529    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696111    6.623769   20.934889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803523    8.840432   20.051828    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991265    8.888840   19.000834    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628568    7.976659   20.406014    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998490    8.629668   18.980615    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621633    5.657355   20.263512    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514899    7.213281   20.514134    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309570    2.134778   19.968577    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840940    4.022302   19.579980    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095137    8.817364   19.956065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871602    2.159249   20.998194    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016857    6.760095   21.052920    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825005    8.877795   19.985608    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147332    4.459546   19.828136    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976799    6.392928   20.832179    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:50  -5.36   +inf  -266.938020    2             
iter:   2  08:09:53  -5.47  -3.75  -266.937819    2             
iter:   3  08:10:56  -6.22  -3.83  -266.936970    2             
iter:   4  08:11:59  -6.19  -4.68  -266.936878    2             
iter:   5  08:13:02  -7.59  -5.46  -266.936880    2             

Converged after 5 iterations.

Dipole moment: (30.729143, 11.700379, 0.081926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.991340
Potential:     +464.580165
External:        +0.000000
XC:            -122.163045
Entropy (-ST):   -0.552788
Local:          +10.913734
--------------------------
Free energy:   -267.213274
Extrapolated:  -266.936880

Fermi level: -2.25412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49403    0.22919
  0   295     -2.46690    0.22339
  0   296     -2.44148    0.21672
  0   297     -2.29242    0.14865

  1   294     -2.55409    0.23814
  1   295     -2.53649    0.23599
  1   296     -2.49256    0.22891
  1   297     -2.38776    0.19797


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00104    0.04284
  1 Cu    0.00286    0.00099    0.04187
  2 Cu    0.00058   -0.00158    0.04307
  3 Cu    0.00148    0.00215    0.04444
  4 Cu    0.00631    0.00028   -0.02216
  5 Cu    0.00393    0.00932   -0.01100
  6 Cu    0.00079   -0.00276   -0.02140
  7 Cu    0.00047    0.00315   -0.00112
  8 Cu   -0.00084   -0.00091   -0.00007
  9 Cu   -0.00111   -0.00108   -0.00099
 10 Cu   -0.00073   -0.00058   -0.00065
 11 Cu    0.00070   -0.00063   -0.00045
 12 Cu   -0.00152   -0.00334   -0.00049
 13 Cu    0.00300   -0.00559   -0.00942
 14 Cu    0.00121   -0.00067   -0.00963
 15 Cu    0.00047   -0.00389   -0.00528
 16 Cu    0.00086    0.00052    0.04472
 17 Cu    0.00245    0.00064    0.03789
 18 Cu    0.00039    0.00255    0.04076
 19 Cu   -0.00138    0.00171    0.04252
 20 Cu   -0.00001   -0.00273    0.00051
 21 Cu    0.00658    0.00913   -0.00436
 22 Cu   -0.00606    0.01151   -0.00658
 23 Cu   -0.00089   -0.00007   -0.00170
 24 Cu    0.00002   -0.00148    0.00064
 25 Cu    0.00064   -0.00210    0.00174
 26 Cu    0.00059   -0.00259    0.00127
 27 Cu   -0.00044   -0.00282    0.00121
 28 Cu    0.00065   -0.00324    0.00244
 29 Cu   -0.00041   -0.00233    0.00060
 30 Cu    0.00024    0.00135    0.04580
 31 Cu   -0.00287    0.00113    0.04230
 32 Cu    0.00005    0.00340    0.00190
 33 Cu   -0.00366    0.00009   -0.03566
 34 Cu    0.00223   -0.00122   -0.00155
 35 Cu    0.00055   -0.00059    0.00088
 36 Cu    0.00047   -0.00291   -0.00217
 37 Cu   -0.00044   -0.00326    0.00031
 38 Cu    0.00022    0.00426    0.03925
 39 Cu   -0.00003    0.00117    0.04550
 40 Cu   -0.00475    0.00905   -0.01065
 41 Cu    0.00846    0.00953   -0.01286
 42 Cu    0.00290    0.00812   -0.02174
 43 Cu   -0.00009   -0.00201    0.00127
 44 Cu   -0.00053   -0.00143    0.00116
 45 Cu    0.00049   -0.00186    0.00245
 46 Cu    0.00065   -0.00112    0.00014
 47 Cu   -0.00039   -0.00251    0.00149
 48 H    -0.02057    0.00642    0.00096
 49 H    -0.01562   -0.00312   -0.01164
 50 H     0.00470   -0.00702   -0.02064
 51 H    -0.01181    0.02264    0.00966
 52 H     0.01926    0.04263    0.06098
 53 H    -0.01958    0.00608   -0.04981
 54 H     0.00020   -0.01960   -0.06356
 55 H    -0.01063   -0.00892   -0.01587
 56 H     0.01805   -0.03957    0.07589
 57 H    -0.00472    0.01477   -0.03816
 58 H     0.00063    0.00412   -0.00320
 59 H     0.00197    0.02245   -0.00071
 60 H     0.00071    0.01901    0.00334
 61 H     0.00279    0.01079   -0.00108
 62 H     0.00485    0.01739    0.00181
 63 H     0.02858    0.07705    0.05469
 64 H    -0.02660    0.06561   -0.02294
 65 O    -0.02634    0.00320   -0.00900
 66 O    -0.00936    0.01779    0.05713
 67 O    -0.00154    0.01377    0.00183
 68 O     0.00672   -0.01114    0.01459
 69 O     0.01644   -0.00893   -0.00491
 70 O    -0.00041    0.02533   -0.00508
 71 O    -0.03377    0.01144   -0.04098
 72 O    -0.00832   -0.13482   -0.03603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165997    1.488121   14.199792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448315    3.708826   14.190985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736683    1.488350   14.202464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708824   14.197473    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307398    4.451825   16.311488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020213    2.234843   16.327043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735094    4.455855   16.276247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452691    2.233724   16.311342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734415    5.940920   14.196503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022606    8.165752   14.201933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305431    5.936257   14.206062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588079    8.164755   14.201797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594633    6.683100   16.306042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305731    8.914981   16.315237    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019386    6.686320   16.299886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303162    1.485937   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588393    3.709785   14.195321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163539    4.455937   16.285933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590606    2.231133   16.306781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165386    5.939916   14.196459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450061    8.165791   14.196438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734969    8.911058   16.299898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447762    6.685762   16.303011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165393    8.911911   16.297234    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167077    1.277574   20.068864    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119979    2.145959   18.985639    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864602    2.123463   20.678680    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832563    4.141365   19.697656    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953017    3.835482   18.595888    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629537    3.609008   19.992594    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916930    4.686759   18.884107    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437862    1.271114   20.636962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416230    2.941405   20.408465    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398812    5.911987   20.731505    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696110    6.623752   20.934889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803528    8.840423   20.051827    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991269    8.888832   19.000844    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628567    7.976646   20.406017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998490    8.629656   18.980618    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621680    5.657439   20.263575    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514865    7.213347   20.514109    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309577    2.134782   19.968572    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840941    4.022298   19.579967    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095136    8.817350   19.956065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871599    2.159260   20.998188    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016840    6.760067   21.052917    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825005    8.877790   19.985604    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147323    4.459553   19.828110    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976790    6.392749   20.832137    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:55  -6.57   +inf  -266.937007    2             
iter:   2  08:15:58  -6.19  -4.10  -266.937102    2             
iter:   3  08:17:01  -7.07  -4.20  -266.936911    1             
iter:   4  08:18:04  -8.08  -5.13  -266.936916    2             

Converged after 4 iterations.

Dipole moment: (30.728318, 11.702201, 0.082324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.997427
Potential:     +464.586243
External:        +0.000000
XC:            -122.163206
Entropy (-ST):   -0.552797
Local:          +10.913872
--------------------------
Free energy:   -267.213314
Extrapolated:  -266.936916

Fermi level: -2.25405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49399    0.22920
  0   295     -2.46684    0.22340
  0   296     -2.44141    0.21672
  0   297     -2.29235    0.14865

  1   294     -2.55402    0.23814
  1   295     -2.53640    0.23598
  1   296     -2.49249    0.22891
  1   297     -2.38762    0.19794


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00101    0.04244
  1 Cu    0.00288    0.00097    0.04142
  2 Cu    0.00056   -0.00154    0.04267
  3 Cu    0.00151    0.00215    0.04398
  4 Cu    0.00634    0.00019   -0.02263
  5 Cu    0.00396    0.00934   -0.01140
  6 Cu    0.00078   -0.00286   -0.02191
  7 Cu    0.00047    0.00318   -0.00154
  8 Cu   -0.00082   -0.00102   -0.00028
  9 Cu   -0.00118   -0.00133   -0.00144
 10 Cu   -0.00076   -0.00071   -0.00096
 11 Cu    0.00064   -0.00095   -0.00124
 12 Cu   -0.00146   -0.00356   -0.00097
 13 Cu    0.00299   -0.00640   -0.01017
 14 Cu    0.00109   -0.00077   -0.01065
 15 Cu    0.00032   -0.00468   -0.00617
 16 Cu    0.00084    0.00048    0.04421
 17 Cu    0.00239    0.00062    0.03742
 18 Cu    0.00043    0.00251    0.04025
 19 Cu   -0.00136    0.00169    0.04204
 20 Cu   -0.00003   -0.00265    0.00008
 21 Cu    0.00658    0.00912   -0.00490
 22 Cu   -0.00608    0.01151   -0.00704
 23 Cu   -0.00101    0.00009   -0.00247
 24 Cu    0.00005   -0.00113    0.00018
 25 Cu    0.00073   -0.00189    0.00092
 26 Cu    0.00062   -0.00231    0.00093
 27 Cu   -0.00030   -0.00222    0.00040
 28 Cu    0.00076   -0.00291    0.00156
 29 Cu   -0.00047   -0.00187    0.00004
 30 Cu    0.00020    0.00138    0.04542
 31 Cu   -0.00292    0.00113    0.04184
 32 Cu    0.00001    0.00343    0.00151
 33 Cu   -0.00368    0.00001   -0.03612
 34 Cu    0.00225   -0.00143   -0.00191
 35 Cu    0.00067   -0.00085    0.00024
 36 Cu    0.00054   -0.00319   -0.00339
 37 Cu   -0.00027   -0.00395   -0.00050
 38 Cu    0.00020    0.00420    0.03877
 39 Cu    0.00001    0.00115    0.04504
 40 Cu   -0.00477    0.00913   -0.01105
 41 Cu    0.00851    0.00962   -0.01331
 42 Cu    0.00291    0.00810   -0.02220
 43 Cu   -0.00004   -0.00188    0.00065
 44 Cu   -0.00058   -0.00119    0.00077
 45 Cu    0.00030   -0.00148    0.00198
 46 Cu    0.00057   -0.00052   -0.00054
 47 Cu   -0.00031   -0.00218    0.00102
 48 H    -0.02050    0.00657    0.00092
 49 H    -0.01567   -0.00303   -0.01178
 50 H     0.00470   -0.00667   -0.02067
 51 H    -0.01177    0.02273    0.00981
 52 H     0.01935    0.04278    0.06163
 53 H    -0.01970    0.00599   -0.04976
 54 H     0.00024   -0.01965   -0.06335
 55 H    -0.01056   -0.00837   -0.01578
 56 H     0.01799   -0.03912    0.07576
 57 H    -0.00434    0.01370   -0.03860
 58 H     0.00151    0.00366   -0.00314
 59 H     0.00172    0.02251   -0.00084
 60 H     0.00065    0.01911    0.00272
 61 H     0.00296    0.01067   -0.00115
 62 H     0.00493    0.01736    0.00163
 63 H     0.02445    0.06832    0.04801
 64 H    -0.02257    0.05793   -0.02010
 65 O    -0.02631    0.00355   -0.00855
 66 O    -0.00805    0.01924    0.05846
 67 O    -0.00064    0.01397    0.00175
 68 O     0.00662   -0.01033    0.01455
 69 O     0.01556   -0.00913   -0.00479
 70 O    -0.00130    0.02635   -0.00505
 71 O    -0.03404    0.01137   -0.04050
 72 O    -0.00861   -0.11839   -0.03193

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165996    1.488125   14.199793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448312    3.708828   14.190984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736681    1.488353   14.202464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023940    3.708826   14.197472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307396    4.451828   16.311484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020211    2.234844   16.327042    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735094    4.455858   16.276235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452690    2.233725   16.311338    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734413    5.940921   14.196502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022605    8.165753   14.201930    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305432    5.936257   14.206062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588079    8.164756   14.201796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594630    6.683105   16.306040    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305729    8.914985   16.315236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019385    6.686324   16.299883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303161    1.485940   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588394    3.709787   14.195321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163537    4.455940   16.285926    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590603    2.231134   16.306776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165385    5.939916   14.196459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450059    8.165792   14.196437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734968    8.911062   16.299897    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447761    6.685766   16.303007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165391    8.911914   16.297231    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167079    1.277576   20.068870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119975    2.145942   18.985638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864596    2.123467   20.678685    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832565    4.141383   19.697604    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953044    3.835475   18.595846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629548    3.609001   19.992521    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916948    4.686740   18.884043    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437856    1.271118   20.636960    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416224    2.941407   20.408440    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398811    5.911987   20.731470    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696108    6.623727   20.934888    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803536    8.840408   20.051826    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991276    8.888821   19.000858    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628566    7.976627   20.406020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998491    8.629639   18.980622    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621746    5.657558   20.263665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514818    7.213439   20.514072    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309587    2.134788   19.968566    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840942    4.022291   19.579947    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095135    8.817328   19.956066    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871594    2.159278   20.998178    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016814    6.760026   21.052914    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825005    8.877780   19.985598    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147309    4.459564   19.828071    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976778    6.392485   20.832075    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:48  -6.49   +inf  -266.937226    2             
iter:   2  08:21:51  -6.16  -4.11  -266.937029    2             
iter:   3  08:22:54  -7.12  -4.16  -266.936964    2             
iter:   4  08:23:57  -7.85  -5.18  -266.936968    2             

Converged after 4 iterations.

Dipole moment: (30.726921, 11.704512, 0.082182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.970400
Potential:     +464.562619
External:        +0.000000
XC:            -122.166816
Entropy (-ST):   -0.552792
Local:          +10.914025
--------------------------
Free energy:   -267.213364
Extrapolated:  -266.936968

Fermi level: -2.25402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49395    0.22919
  0   295     -2.46680    0.22339
  0   296     -2.44138    0.21672
  0   297     -2.29232    0.14865

  1   294     -2.55398    0.23814
  1   295     -2.53637    0.23598
  1   296     -2.49245    0.22891
  1   297     -2.38764    0.19797


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00092    0.04271
  1 Cu    0.00286    0.00087    0.04175
  2 Cu    0.00058   -0.00147    0.04294
  3 Cu    0.00149    0.00203    0.04433
  4 Cu    0.00631    0.00004   -0.02229
  5 Cu    0.00392    0.00936   -0.01108
  6 Cu    0.00079   -0.00301   -0.02154
  7 Cu    0.00047    0.00321   -0.00119
  8 Cu   -0.00084   -0.00109   -0.00036
  9 Cu   -0.00110   -0.00140   -0.00126
 10 Cu   -0.00071   -0.00076   -0.00094
 11 Cu    0.00068   -0.00096   -0.00087
 12 Cu   -0.00146   -0.00354   -0.00102
 13 Cu    0.00299   -0.00606   -0.01020
 14 Cu    0.00111   -0.00082   -0.01037
 15 Cu    0.00042   -0.00427   -0.00605
 16 Cu    0.00085    0.00041    0.04456
 17 Cu    0.00244    0.00074    0.03773
 18 Cu    0.00040    0.00244    0.04057
 19 Cu   -0.00137    0.00180    0.04236
 20 Cu   -0.00001   -0.00250    0.00040
 21 Cu    0.00658    0.00908   -0.00454
 22 Cu   -0.00606    0.01146   -0.00672
 23 Cu   -0.00089    0.00012   -0.00211
 24 Cu    0.00004   -0.00115    0.00034
 25 Cu    0.00064   -0.00191    0.00131
 26 Cu    0.00056   -0.00229    0.00101
 27 Cu   -0.00036   -0.00249    0.00052
 28 Cu    0.00068   -0.00305    0.00162
 29 Cu   -0.00042   -0.00203   -0.00000
 30 Cu    0.00023    0.00148    0.04574
 31 Cu   -0.00287    0.00101    0.04216
 32 Cu    0.00005    0.00345    0.00183
 33 Cu   -0.00367   -0.00016   -0.03579
 34 Cu    0.00223   -0.00143   -0.00187
 35 Cu    0.00056   -0.00091    0.00050
 36 Cu    0.00054   -0.00313   -0.00309
 37 Cu   -0.00035   -0.00364   -0.00050
 38 Cu    0.00021    0.00412    0.03911
 39 Cu   -0.00003    0.00127    0.04532
 40 Cu   -0.00475    0.00930   -0.01077
 41 Cu    0.00847    0.00977   -0.01299
 42 Cu    0.00290    0.00806   -0.02189
 43 Cu   -0.00007   -0.00184    0.00092
 44 Cu   -0.00051   -0.00114    0.00086
 45 Cu    0.00047   -0.00164    0.00180
 46 Cu    0.00060   -0.00081   -0.00048
 47 Cu   -0.00038   -0.00232    0.00082
 48 H    -0.02059    0.00667    0.00090
 49 H    -0.01569   -0.00312   -0.01184
 50 H     0.00476   -0.00667   -0.02069
 51 H    -0.01159    0.02270    0.00969
 52 H     0.01918    0.04293    0.06259
 53 H    -0.01968    0.00592   -0.04980
 54 H     0.00042   -0.01975   -0.06316
 55 H    -0.01029   -0.00795   -0.01559
 56 H     0.01780   -0.03875    0.07549
 57 H    -0.00376    0.01240   -0.03921
 58 H     0.00243    0.00332   -0.00311
 59 H     0.00130    0.02238   -0.00079
 60 H     0.00086    0.01903    0.00190
 61 H     0.00295    0.01053   -0.00112
 62 H     0.00485    0.01723    0.00151
 63 H     0.01918    0.05656    0.03913
 64 H    -0.01728    0.04755   -0.01668
 65 O    -0.02619    0.00276   -0.00844
 66 O    -0.00877    0.01808    0.05699
 67 O    -0.00083    0.01369    0.00199
 68 O     0.00669   -0.01195    0.01465
 69 O     0.01393   -0.00744   -0.00469
 70 O    -0.00033    0.02491   -0.00415
 71 O    -0.03351    0.01082   -0.04132
 72 O    -0.00813   -0.10565   -0.02890

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165995    1.488130   14.199793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448309    3.708830   14.190982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736679    1.488358   14.202464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708828   14.197472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307393    4.451831   16.311477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020210    2.234847   16.327039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735094    4.455862   16.276219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452689    2.233726   16.311333    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734410    5.940921   14.196500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022604    8.165755   14.201927    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305432    5.936258   14.206063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588078    8.164757   14.201795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594628    6.683112   16.306037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305726    8.914990   16.315235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019383    6.686330   16.299879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303161    1.485945   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588394    3.709790   14.195321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163534    4.455943   16.285915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590599    2.231135   16.306770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165384    5.939916   14.196459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450057    8.165794   14.196436    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734967    8.911066   16.299895    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447761    6.685773   16.303000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165388    8.911919   16.297227    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167082    1.277579   20.068879    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119969    2.145920   18.985636    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864589    2.123471   20.678691    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832567    4.141407   19.697534    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953079    3.835465   18.595792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629563    3.608992   19.992424    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916972    4.686715   18.883959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437847    1.271124   20.636959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416217    2.941411   20.408406    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398810    5.911986   20.731422    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696107    6.623693   20.934888    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803546    8.840389   20.051824    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991285    8.888806   19.000876    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628565    7.976602   20.406024    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998492    8.629615   18.980628    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621829    5.657703   20.263775    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514761    7.213551   20.514028    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309600    2.134795   19.968558    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840942    4.022281   19.579920    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095134    8.817299   19.956068    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871588    2.159299   20.998166    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016782    6.759972   21.052909    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825006    8.877765   19.985592    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147290    4.459577   19.828019    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976761    6.392146   20.831995    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:43  -6.96   +inf  -266.937009    2             
iter:   2  08:27:46  -7.28  -4.64  -266.937040    2             
iter:   3  08:28:49  -8.06  -4.68  -266.937015    2             

Converged after 3 iterations.

Dipole moment: (30.725311, 11.707343, 0.082155) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.011459
Potential:     +464.600488
External:        +0.000000
XC:            -122.163819
Entropy (-ST):   -0.552796
Local:          +10.914174
--------------------------
Free energy:   -267.213412
Extrapolated:  -266.937015

Fermi level: -2.25429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49419    0.22919
  0   295     -2.46707    0.22340
  0   296     -2.44164    0.21672
  0   297     -2.29257    0.14864

  1   294     -2.55426    0.23814
  1   295     -2.53669    0.23599
  1   296     -2.49274    0.22891
  1   297     -2.38780    0.19792


No gap

Forces in eV/Ang:
  0 Cu    0.00042   -0.00149    0.04166
  1 Cu    0.00282    0.00128    0.04076
  2 Cu    0.00062   -0.00204    0.04182
  3 Cu    0.00143    0.00244    0.04331
  4 Cu    0.00627    0.00112   -0.02265
  5 Cu    0.00393    0.00920   -0.01176
  6 Cu    0.00081   -0.00193   -0.02189
  7 Cu    0.00046    0.00304   -0.00178
  8 Cu   -0.00087   -0.00061    0.00018
  9 Cu   -0.00109   -0.00035   -0.00099
 10 Cu   -0.00066   -0.00028   -0.00046
 11 Cu    0.00065    0.00002   -0.00066
 12 Cu   -0.00150   -0.00305   -0.00042
 13 Cu    0.00306   -0.00568   -0.00944
 14 Cu    0.00119   -0.00026   -0.00997
 15 Cu    0.00037   -0.00396   -0.00539
 16 Cu    0.00091    0.00097    0.04386
 17 Cu    0.00253    0.00033    0.03690
 18 Cu    0.00029    0.00301    0.03986
 19 Cu   -0.00141    0.00142    0.04158
 20 Cu    0.00001   -0.00355   -0.00008
 21 Cu    0.00656    0.00930   -0.00474
 22 Cu   -0.00601    0.01167   -0.00695
 23 Cu   -0.00089   -0.00041   -0.00198
 24 Cu    0.00010   -0.00212    0.00078
 25 Cu    0.00066   -0.00237    0.00141
 26 Cu    0.00054   -0.00328    0.00145
 27 Cu   -0.00041   -0.00298    0.00105
 28 Cu    0.00072   -0.00344    0.00240
 29 Cu   -0.00040   -0.00266    0.00067
 30 Cu    0.00028    0.00091    0.04466
 31 Cu   -0.00278    0.00144    0.04114
 32 Cu    0.00005    0.00328    0.00121
 33 Cu   -0.00365    0.00096   -0.03620
 34 Cu    0.00221   -0.00101   -0.00137
 35 Cu    0.00060    0.00011    0.00075
 36 Cu    0.00050   -0.00271   -0.00286
 37 Cu   -0.00035   -0.00321    0.00033
 38 Cu    0.00026    0.00467    0.03837
 39 Cu   -0.00008    0.00086    0.04448
 40 Cu   -0.00475    0.00820   -0.01130
 41 Cu    0.00844    0.00870   -0.01352
 42 Cu    0.00286    0.00827   -0.02213
 43 Cu   -0.00007   -0.00237    0.00107
 44 Cu   -0.00052   -0.00217    0.00128
 45 Cu    0.00041   -0.00202    0.00283
 46 Cu    0.00065   -0.00126    0.00008
 47 Cu   -0.00034   -0.00271    0.00191
 48 H    -0.02057    0.00680    0.00087
 49 H    -0.01573   -0.00310   -0.01194
 50 H     0.00476   -0.00641   -0.02071
 51 H    -0.01141    0.02271    0.00969
 52 H     0.01908    0.04316    0.06381
 53 H    -0.01976    0.00578   -0.04980
 54 H     0.00057   -0.01986   -0.06290
 55 H    -0.01006   -0.00730   -0.01539
 56 H     0.01763   -0.03822    0.07525
 57 H    -0.00309    0.01078   -0.03994
 58 H     0.00380    0.00272   -0.00305
 59 H     0.00085    0.02227   -0.00082
 60 H     0.00097    0.01899    0.00098
 61 H     0.00305    0.01031   -0.00114
 62 H     0.00486    0.01709    0.00140
 63 H     0.01229    0.04136    0.02765
 64 H    -0.01057    0.03435   -0.01222
 65 O    -0.02608    0.00276   -0.00855
 66 O    -0.00874    0.01764    0.05604
 67 O    -0.00028    0.01375    0.00171
 68 O     0.00669   -0.01215    0.01463
 69 O     0.01232   -0.00655   -0.00450
 70 O    -0.00008    0.02409   -0.00351
 71 O    -0.03334    0.01011   -0.04208
 72 O    -0.00796   -0.08598   -0.02390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165995    1.488136   14.199794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448304    3.708833   14.190980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736675    1.488365   14.202465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708832   14.197472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307388    4.451836   16.311469    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020207    2.234850   16.327036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735094    4.455868   16.276199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452688    2.233728   16.311326    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734405    5.940922   14.196498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022602    8.165757   14.201924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305433    5.936258   14.206064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588078    8.164757   14.201794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594624    6.683119   16.306033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305723    8.914996   16.315234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019380    6.686336   16.299873    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303160    1.485951   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588394    3.709795   14.195320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163531    4.455948   16.285903    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590594    2.231136   16.306762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165383    5.939916   14.196460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450054    8.165795   14.196434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734965    8.911071   16.299893    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447759    6.685781   16.302992    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165385    8.911924   16.297223    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167086    1.277582   20.068889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119961    2.145892   18.985634    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864579    2.123478   20.678698    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832570    4.141438   19.697446    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953123    3.835454   18.595726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629581    3.608981   19.992301    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917003    4.686682   18.883852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437837    1.271132   20.636957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416208    2.941415   20.408363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398810    5.911982   20.731360    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696107    6.623650   20.934888    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803558    8.840365   20.051823    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991298    8.888788   19.000897    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628564    7.976569   20.406030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998492    8.629586   18.980635    ( 0.0000,  0.0000,  0.0000)
  63 H      4.621922    5.657861   20.263895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514700    7.213670   20.513979    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309617    2.134803   19.968548    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840942    4.022267   19.579884    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095133    8.817263   19.956070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871581    2.159325   20.998150    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016743    6.759906   21.052903    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825008    8.877745   19.985586    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147266    4.459593   19.827952    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976741    6.391747   20.831903    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:48  -6.17   +inf  -266.937257    3             
iter:   2  08:33:51  -6.59  -4.30  -266.937071    2             
iter:   3  08:34:54  -7.30  -4.37  -266.937061    2             
iter:   4  08:35:57  -7.34  -4.90  -266.937042    2             
iter:   5  08:37:00  -7.99  -5.16  -266.937053    2             

Converged after 5 iterations.

Dipole moment: (30.723332, 11.711865, 0.082227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.993930
Potential:     +464.586132
External:        +0.000000
XC:            -122.166814
Entropy (-ST):   -0.552784
Local:          +10.913952
--------------------------
Free energy:   -267.213445
Extrapolated:  -266.937053

Fermi level: -2.25393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49388    0.22920
  0   295     -2.46672    0.22339
  0   296     -2.44129    0.21672
  0   297     -2.29221    0.14864

  1   294     -2.55389    0.23814
  1   295     -2.53628    0.23598
  1   296     -2.49237    0.22891
  1   297     -2.38755    0.19797


No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00121    0.04285
  1 Cu    0.00281    0.00095    0.04193
  2 Cu    0.00064   -0.00177    0.04303
  3 Cu    0.00140    0.00208    0.04445
  4 Cu    0.00625    0.00057   -0.02202
  5 Cu    0.00389    0.00921   -0.01115
  6 Cu    0.00083   -0.00247   -0.02123
  7 Cu    0.00044    0.00307   -0.00114
  8 Cu   -0.00088   -0.00079   -0.00053
  9 Cu   -0.00101   -0.00073   -0.00134
 10 Cu   -0.00060   -0.00045   -0.00106
 11 Cu    0.00071   -0.00031   -0.00089
 12 Cu   -0.00150   -0.00323   -0.00129
 13 Cu    0.00306   -0.00562   -0.01012
 14 Cu    0.00121   -0.00050   -0.01062
 15 Cu    0.00047   -0.00383   -0.00602
 16 Cu    0.00093    0.00070    0.04490
 17 Cu    0.00259    0.00069    0.03802
 18 Cu    0.00026    0.00272    0.04094
 19 Cu   -0.00144    0.00175    0.04266
 20 Cu    0.00003   -0.00301    0.00057
 21 Cu    0.00655    0.00925   -0.00410
 22 Cu   -0.00600    0.01164   -0.00638
 23 Cu   -0.00076   -0.00018   -0.00221
 24 Cu    0.00008   -0.00178    0.00028
 25 Cu    0.00057   -0.00220    0.00125
 26 Cu    0.00048   -0.00290    0.00087
 27 Cu   -0.00049   -0.00300    0.00037
 28 Cu    0.00059   -0.00334    0.00182
 29 Cu   -0.00037   -0.00248   -0.00014
 30 Cu    0.00033    0.00119    0.04582
 31 Cu   -0.00274    0.00107    0.04234
 32 Cu    0.00011    0.00330    0.00183
 33 Cu   -0.00364    0.00037   -0.03562
 34 Cu    0.00216   -0.00113   -0.00194
 35 Cu    0.00045   -0.00025    0.00045
 36 Cu    0.00048   -0.00284   -0.00339
 37 Cu   -0.00046   -0.00314   -0.00037
 38 Cu    0.00027    0.00441    0.03941
 39 Cu   -0.00011    0.00122    0.04561
 40 Cu   -0.00473    0.00877   -0.01073
 41 Cu    0.00840    0.00926   -0.01288
 42 Cu    0.00286    0.00824   -0.02157
 43 Cu   -0.00011   -0.00215    0.00079
 44 Cu   -0.00045   -0.00176    0.00068
 45 Cu    0.00058   -0.00193    0.00208
 46 Cu    0.00068   -0.00131   -0.00061
 47 Cu   -0.00039   -0.00262    0.00115
 48 H    -0.02065    0.00686    0.00078
 49 H    -0.01573   -0.00316   -0.01209
 50 H     0.00493   -0.00651   -0.02084
 51 H    -0.01134    0.02232    0.00970
 52 H     0.01871    0.04321    0.06519
 53 H    -0.01991    0.00558   -0.04934
 54 H     0.00068   -0.01967   -0.06235
 55 H    -0.00963   -0.00681   -0.01507
 56 H     0.01732   -0.03792    0.07493
 57 H    -0.00227    0.00887   -0.04057
 58 H     0.00510    0.00289   -0.00287
 59 H     0.00030    0.02219   -0.00072
 60 H     0.00123    0.01897   -0.00027
 61 H     0.00302    0.01035   -0.00112
 62 H     0.00475    0.01711    0.00110
 63 H     0.00314    0.02382    0.01302
 64 H    -0.00195    0.01973   -0.00595
 65 O    -0.02620    0.00231   -0.00813
 66 O    -0.00880    0.01652    0.05353
 67 O    -0.00060    0.01403    0.00250
 68 O     0.00599   -0.01374    0.01476
 69 O     0.00843   -0.00303   -0.00328
 70 O     0.00085    0.02376   -0.00117
 71 O    -0.03359    0.01130   -0.04273
 72 O    -0.00719   -0.03295   -0.01056

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165993    1.488145   14.199795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448299    3.708838   14.190978    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736671    1.488373   14.202466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708838   14.197471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307383    4.451842   16.311458    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020205    2.234854   16.327032    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735095    4.455875   16.276174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452686    2.233730   16.311318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734401    5.940922   14.196496    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022599    8.165758   14.201920    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305433    5.936258   14.206065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588077    8.164757   14.201792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594619    6.683128   16.306028    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305719    8.915004   16.315232    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019377    6.686344   16.299866    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303159    1.485959   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588395    3.709801   14.195320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163526    4.455954   16.285886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590588    2.231138   16.306752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165381    5.939916   14.196460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450051    8.165796   14.196432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734963    8.911077   16.299890    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447758    6.685790   16.302982    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165380    8.911930   16.297217    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167091    1.277587   20.068901    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119952    2.145858   18.985630    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864569    2.123486   20.678707    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832574    4.141475   19.697339    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953176    3.835441   18.595649    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629604    3.608967   19.992153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917041    4.686643   18.883724    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437826    1.271143   20.636955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416197    2.941422   20.408310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398812    5.911973   20.731284    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696111    6.623597   20.934889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803571    8.840335   20.051820    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991313    8.888765   19.000919    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628562    7.976529   20.406037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998493    8.629549   18.980642    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622017    5.658015   20.264011    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514644    7.213783   20.513931    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309637    2.134812   19.968536    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840942    4.022248   19.579837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095132    8.817218   19.956073    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871572    2.159354   20.998131    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016703    6.759830   21.052898    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825013    8.877719   19.985582    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147238    4.459613   19.827868    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976718    6.391338   20.831809    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:40  -6.52   +inf  -266.937064    2             
iter:   2  08:39:43  -7.43  -4.56  -266.937058    2             
iter:   3  08:40:46  -7.37  -4.92  -266.937056    2             
iter:   4  08:41:49  -8.29  -5.00  -266.937063    2             

Converged after 4 iterations.

Dipole moment: (30.721422, 11.717388, 0.082243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.923419
Potential:     +464.523967
External:        +0.000000
XC:            -122.175276
Entropy (-ST):   -0.552790
Local:          +10.914061
--------------------------
Free energy:   -267.213457
Extrapolated:  -266.937063

Fermi level: -2.25398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49391    0.22919
  0   295     -2.46676    0.22339
  0   296     -2.44133    0.21672
  0   297     -2.29227    0.14864

  1   294     -2.55393    0.23814
  1   295     -2.53633    0.23598
  1   296     -2.49241    0.22891
  1   297     -2.38760    0.19797


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00116    0.04256
  1 Cu    0.00287    0.00113    0.04162
  2 Cu    0.00058   -0.00170    0.04277
  3 Cu    0.00150    0.00229    0.04420
  4 Cu    0.00633    0.00058   -0.02216
  5 Cu    0.00394    0.00934   -0.01103
  6 Cu    0.00078   -0.00247   -0.02143
  7 Cu    0.00048    0.00319   -0.00112
  8 Cu   -0.00086   -0.00098   -0.00021
  9 Cu   -0.00105   -0.00104   -0.00127
 10 Cu   -0.00066   -0.00067   -0.00083
 11 Cu    0.00063   -0.00066   -0.00100
 12 Cu   -0.00142   -0.00332   -0.00099
 13 Cu    0.00301   -0.00589   -0.01059
 14 Cu    0.00105   -0.00052   -0.01044
 15 Cu    0.00033   -0.00411   -0.00644
 16 Cu    0.00084    0.00065    0.04454
 17 Cu    0.00240    0.00047    0.03766
 18 Cu    0.00042    0.00268    0.04059
 19 Cu   -0.00136    0.00154    0.04226
 20 Cu   -0.00002   -0.00300    0.00050
 21 Cu    0.00659    0.00912   -0.00446
 22 Cu   -0.00608    0.01149   -0.00662
 23 Cu   -0.00089   -0.00002   -0.00218
 24 Cu    0.00008   -0.00146    0.00050
 25 Cu    0.00064   -0.00200    0.00120
 26 Cu    0.00054   -0.00260    0.00117
 27 Cu   -0.00028   -0.00279    0.00025
 28 Cu    0.00075   -0.00326    0.00107
 29 Cu   -0.00044   -0.00239   -0.00019
 30 Cu    0.00021    0.00123    0.04553
 31 Cu   -0.00289    0.00128    0.04208
 32 Cu    0.00001    0.00341    0.00191
 33 Cu   -0.00368    0.00040   -0.03567
 34 Cu    0.00222   -0.00140   -0.00177
 35 Cu    0.00058   -0.00060    0.00042
 36 Cu    0.00057   -0.00294   -0.00344
 37 Cu   -0.00022   -0.00340   -0.00080
 38 Cu    0.00020    0.00437    0.03912
 39 Cu   -0.00000    0.00101    0.04526
 40 Cu   -0.00477    0.00877   -0.01066
 41 Cu    0.00849    0.00927   -0.01290
 42 Cu    0.00288    0.00810   -0.02175
 43 Cu   -0.00004   -0.00196    0.00088
 44 Cu   -0.00049   -0.00150    0.00101
 45 Cu    0.00036   -0.00182    0.00139
 46 Cu    0.00057   -0.00108   -0.00069
 47 Cu   -0.00030   -0.00250    0.00050
 48 H    -0.02064    0.00709    0.00077
 49 H    -0.01577   -0.00314   -0.01220
 50 H     0.00495   -0.00612   -0.02084
 51 H    -0.01116    0.02250    0.00974
 52 H     0.01865    0.04355    0.06652
 53 H    -0.01999    0.00540   -0.04941
 54 H     0.00093   -0.01988   -0.06210
 55 H    -0.00935   -0.00598   -0.01483
 56 H     0.01718   -0.03713    0.07467
 57 H    -0.00155    0.00697   -0.04150
 58 H     0.00665    0.00176   -0.00287
 59 H    -0.00023    0.02201   -0.00077
 60 H     0.00134    0.01889   -0.00134
 61 H     0.00319    0.00999   -0.00115
 62 H     0.00477    0.01685    0.00091
 63 H    -0.00438    0.00634    0.00025
 64 H     0.00531    0.00428   -0.00134
 65 O    -0.02591    0.00199   -0.00783
 66 O    -0.00868    0.01669    0.05353
 67 O     0.00022    0.01358    0.00240
 68 O     0.00638   -0.01435    0.01476
 69 O     0.00704   -0.00252   -0.00373
 70 O     0.00092    0.02244   -0.00080
 71 O    -0.03268    0.00957   -0.04367
 72 O    -0.00653   -0.02209   -0.00761

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165992    1.488154   14.199796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448292    3.708843   14.190974    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736666    1.488383   14.202466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708843   14.197470    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307377    4.451849   16.311445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020201    2.234859   16.327026    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735096    4.455883   16.276143    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452684    2.233732   16.311307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734395    5.940922   14.196493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022597    8.165760   14.201915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305433    5.936257   14.206066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588077    8.164758   14.201791    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594613    6.683139   16.306021    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305714    8.915012   16.315229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019374    6.686352   16.299856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303158    1.485968   14.203117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588395    3.709808   14.195318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163521    4.455961   16.285866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590580    2.231140   16.306739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165379    5.939915   14.196460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450047    8.165797   14.196430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734961    8.911084   16.299886    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447757    6.685801   16.302969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165375    8.911937   16.297209    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167096    1.277593   20.068916    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119941    2.145818   18.985626    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864556    2.123495   20.678717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832580    4.141519   19.697214    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953237    3.835427   18.595563    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629629    3.608949   19.991978    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917087    4.686596   18.883574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437813    1.271158   20.636953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416183    2.941431   20.408248    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398815    5.911958   20.731192    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696119    6.623534   20.934889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803585    8.840300   20.051818    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991331    8.888738   19.000943    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628560    7.976482   20.406045    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998494    8.629506   18.980651    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622106    5.658148   20.264110    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514599    7.213874   20.513890    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309661    2.134822   19.968523    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840941    4.022225   19.579778    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095132    8.817166   19.956078    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871560    2.159385   20.998109    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016662    6.759746   21.052892    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825020    8.877685   19.985581    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147206    4.459634   19.827768    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976693    6.390929   20.831718    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:37  -6.79   +inf  -266.937054    2             
iter:   2  08:46:40  -6.90  -4.50  -266.937106    2             
iter:   3  08:47:42  -7.88  -4.47  -266.937059    2             

Converged after 3 iterations.

Dipole moment: (30.719692, 11.724354, 0.081775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.054489
Potential:     +464.643332
External:        +0.000000
XC:            -122.163403
Entropy (-ST):   -0.552782
Local:          +10.913893
--------------------------
Free energy:   -267.213450
Extrapolated:  -266.937059

Fermi level: -2.25439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49425    0.22918
  0   295     -2.46715    0.22339
  0   296     -2.44170    0.21671
  0   297     -2.29268    0.14864

  1   294     -2.55436    0.23814
  1   295     -2.53681    0.23599
  1   296     -2.49283    0.22891
  1   297     -2.38791    0.19793


No gap

Forces in eV/Ang:
  0 Cu    0.00024   -0.00085    0.04237
  1 Cu    0.00279    0.00048    0.04134
  2 Cu    0.00067   -0.00141    0.04251
  3 Cu    0.00133    0.00161    0.04385
  4 Cu    0.00618   -0.00019   -0.02240
  5 Cu    0.00384    0.00930   -0.01156
  6 Cu    0.00087   -0.00323   -0.02157
  7 Cu    0.00041    0.00317   -0.00151
  8 Cu   -0.00091   -0.00115    0.00030
  9 Cu   -0.00090   -0.00145   -0.00049
 10 Cu   -0.00050   -0.00077   -0.00014
 11 Cu    0.00072   -0.00106    0.00006
 12 Cu   -0.00146   -0.00369    0.00027
 13 Cu    0.00310   -0.00637   -0.00831
 14 Cu    0.00121   -0.00102   -0.00868
 15 Cu    0.00050   -0.00449   -0.00413
 16 Cu    0.00100    0.00031    0.04412
 17 Cu    0.00271    0.00118    0.03731
 18 Cu    0.00015    0.00236    0.04016
 19 Cu   -0.00149    0.00225    0.04201
 20 Cu    0.00006   -0.00227    0.00011
 21 Cu    0.00652    0.00922   -0.00448
 22 Cu   -0.00596    0.01160   -0.00678
 23 Cu   -0.00062    0.00006   -0.00134
 24 Cu    0.00008   -0.00115    0.00116
 25 Cu    0.00049   -0.00198    0.00213
 26 Cu    0.00047   -0.00221    0.00171
 27 Cu   -0.00058   -0.00236    0.00221
 28 Cu    0.00054   -0.00296    0.00387
 29 Cu   -0.00028   -0.00179    0.00171
 30 Cu    0.00041    0.00156    0.04537
 31 Cu   -0.00264    0.00060    0.04172
 32 Cu    0.00018    0.00338    0.00140
 33 Cu   -0.00362   -0.00043   -0.03606
 34 Cu    0.00213   -0.00142   -0.00095
 35 Cu    0.00035   -0.00100    0.00136
 36 Cu    0.00048   -0.00333   -0.00165
 37 Cu   -0.00049   -0.00381    0.00161
 38 Cu    0.00031    0.00402    0.03860
 39 Cu   -0.00019    0.00170    0.04493
 40 Cu   -0.00468    0.00952   -0.01122
 41 Cu    0.00831    0.00999   -0.01336
 42 Cu    0.00284    0.00822   -0.02207
 43 Cu   -0.00014   -0.00189    0.00159
 44 Cu   -0.00042   -0.00106    0.00148
 45 Cu    0.00071   -0.00147    0.00425
 46 Cu    0.00073   -0.00069    0.00121
 47 Cu   -0.00040   -0.00219    0.00332
 48 H    -0.02067    0.00709    0.00064
 49 H    -0.01579   -0.00341   -0.01226
 50 H     0.00507   -0.00623   -0.02097
 51 H    -0.01112    0.02217    0.00951
 52 H     0.01836    0.04350    0.06788
 53 H    -0.02006    0.00504   -0.04935
 54 H     0.00119   -0.01998   -0.06178
 55 H    -0.00899   -0.00559   -0.01462
 56 H     0.01687   -0.03692    0.07424
 57 H    -0.00081    0.00526   -0.04234
 58 H     0.00794    0.00174   -0.00271
 59 H    -0.00062    0.02182   -0.00071
 60 H     0.00165    0.01880   -0.00232
 61 H     0.00320    0.00996   -0.00118
 62 H     0.00467    0.01680    0.00080
 63 H    -0.01288   -0.01060   -0.01357
 64 H     0.01292   -0.00911    0.00402
 65 O    -0.02592    0.00108   -0.00836
 66 O    -0.00904    0.01514    0.05024
 67 O     0.00004    0.01367    0.00208
 68 O     0.00601   -0.01631    0.01466
 69 O     0.00329    0.00056   -0.00296
 70 O     0.00227    0.02131    0.00036
 71 O    -0.03215    0.00924   -0.04530
 72 O    -0.00599    0.01986    0.00281

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165990    1.488166   14.199798    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448284    3.708850   14.190971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736660    1.488395   14.202468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708850   14.197470    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307369    4.451857   16.311430    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020198    2.234865   16.327021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735097    4.455892   16.276107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452681    2.233735   16.311295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734388    5.940923   14.196490    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022593    8.165763   14.201910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305434    5.936257   14.206069    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588076    8.164759   14.201790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594606    6.683153   16.306014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305707    8.915023   16.315229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019369    6.686364   16.299846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303157    1.485980   14.203118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588395    3.709817   14.195318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163514    4.455969   16.285843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590571    2.231142   16.306726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165376    5.939915   14.196461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450042    8.165800   14.196428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734959    8.911094   16.299884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447755    6.685816   16.302954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165369    8.911947   16.297202    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167102    1.277601   20.068934    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119926    2.145766   18.985620    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864540    2.123508   20.678729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832587    4.141574   19.697053    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953315    3.835409   18.595459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629662    3.608927   19.991756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917145    4.686537   18.883383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437798    1.271179   20.636952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416164    2.941444   20.408169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398824    5.911931   20.731070    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696135    6.623451   20.934890    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803601    8.840255   20.051815    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991356    8.888704   19.000969    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628558    7.976422   20.406055    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998496    8.629451   18.980661    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622187    5.658250   20.264184    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514573    7.213933   20.513858    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309692    2.134833   19.968507    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840939    4.022191   19.579697    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095132    8.817100   19.956083    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871545    2.159420   20.998082    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016620    6.759648   21.052886    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825033    8.877637   19.985584    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147166    4.459659   19.827635    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976662    6.390531   20.831632    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:27  -6.03   +inf  -266.937258    3             
iter:   2  08:51:30  -6.13  -4.00  -266.937245    3             
iter:   3  08:52:33  -6.79  -4.24  -266.937026    2             
iter:   4  08:53:36  -7.29  -4.56  -266.937015    2             
iter:   5  08:54:39  -7.49  -4.81  -266.937036    2             

Converged after 5 iterations.

Dipole moment: (30.718121, 11.732819, 0.082033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.958750
Potential:     +464.558808
External:        +0.000000
XC:            -122.174253
Entropy (-ST):   -0.552780
Local:          +10.913549
--------------------------
Free energy:   -267.213426
Extrapolated:  -266.937036

Fermi level: -2.25404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49395    0.22919
  0   295     -2.46680    0.22339
  0   296     -2.44136    0.21671
  0   297     -2.29232    0.14864

  1   294     -2.55399    0.23814
  1   295     -2.53641    0.23599
  1   296     -2.49247    0.22891
  1   297     -2.38766    0.19797


No gap

Forces in eV/Ang:
  0 Cu    0.00023   -0.00098    0.04285
  1 Cu    0.00279    0.00061    0.04188
  2 Cu    0.00067   -0.00154    0.04294
  3 Cu    0.00132    0.00174    0.04435
  4 Cu    0.00618    0.00010   -0.02177
  5 Cu    0.00385    0.00929   -0.01109
  6 Cu    0.00086   -0.00295   -0.02097
  7 Cu    0.00040    0.00318   -0.00099
  8 Cu   -0.00092   -0.00101   -0.00028
  9 Cu   -0.00087   -0.00117   -0.00102
 10 Cu   -0.00048   -0.00064   -0.00071
 11 Cu    0.00070   -0.00076   -0.00051
 12 Cu   -0.00157   -0.00332   -0.00055
 13 Cu    0.00313   -0.00574   -0.00985
 14 Cu    0.00135   -0.00056   -0.00976
 15 Cu    0.00046   -0.00398   -0.00584
 16 Cu    0.00101    0.00045    0.04474
 17 Cu    0.00272    0.00104    0.03785
 18 Cu    0.00015    0.00249    0.04074
 19 Cu   -0.00149    0.00212    0.04256
 20 Cu    0.00007   -0.00258    0.00067
 21 Cu    0.00652    0.00922   -0.00380
 22 Cu   -0.00595    0.01160   -0.00613
 23 Cu   -0.00060   -0.00007   -0.00182
 24 Cu    0.00010   -0.00138    0.00070
 25 Cu    0.00046   -0.00209    0.00163
 26 Cu    0.00043   -0.00245    0.00118
 27 Cu   -0.00061   -0.00300    0.00089
 28 Cu    0.00054   -0.00324    0.00201
 29 Cu   -0.00033   -0.00252    0.00064
 30 Cu    0.00041    0.00145    0.04579
 31 Cu   -0.00264    0.00074    0.04221
 32 Cu    0.00017    0.00338    0.00190
 33 Cu   -0.00362   -0.00013   -0.03541
 34 Cu    0.00212   -0.00134   -0.00157
 35 Cu    0.00034   -0.00072    0.00080
 36 Cu    0.00043   -0.00301   -0.00286
 37 Cu   -0.00049   -0.00319   -0.00004
 38 Cu    0.00031    0.00416    0.03919
 39 Cu   -0.00019    0.00156    0.04544
 40 Cu   -0.00470    0.00922   -0.01070
 41 Cu    0.00831    0.00970   -0.01281
 42 Cu    0.00282    0.00822   -0.02137
 43 Cu   -0.00013   -0.00201    0.00107
 44 Cu   -0.00040   -0.00132    0.00096
 45 Cu    0.00064   -0.00179    0.00241
 46 Cu    0.00079   -0.00127   -0.00006
 47 Cu   -0.00034   -0.00246    0.00146
 48 H    -0.02061    0.00709    0.00061
 49 H    -0.01580   -0.00332   -0.01239
 50 H     0.00520   -0.00607   -0.02105
 51 H    -0.01115    0.02189    0.00974
 52 H     0.01813    0.04368    0.06897
 53 H    -0.02036    0.00478   -0.04864
 54 H     0.00122   -0.01961   -0.06135
 55 H    -0.00866   -0.00514   -0.01433
 56 H     0.01673   -0.03657    0.07419
 57 H    -0.00024    0.00367   -0.04279
 58 H     0.00897    0.00152   -0.00257
 59 H    -0.00101    0.02173   -0.00064
 60 H     0.00175    0.01876   -0.00328
 61 H     0.00324    0.00986   -0.00116
 62 H     0.00463    0.01672    0.00052
 63 H    -0.02080   -0.02601   -0.02624
 64 H     0.01998   -0.02183    0.00915
 65 O    -0.02611    0.00129   -0.00778
 66 O    -0.00828    0.01522    0.04957
 67 O     0.00033    0.01399    0.00280
 68 O     0.00540   -0.01634    0.01477
 69 O     0.00095    0.00262   -0.00218
 70 O     0.00204    0.02181    0.00189
 71 O    -0.03243    0.01030   -0.04553
 72 O    -0.00438    0.06118    0.01426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165988    1.488180   14.199800    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448275    3.708857   14.190967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736653    1.488410   14.202470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023939    3.708859   14.197471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307359    4.451868   16.311410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020193    2.234872   16.327014    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735099    4.455905   16.276062    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452678    2.233738   16.311280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734380    5.940923   14.196486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022589    8.165766   14.201903    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305434    5.936257   14.206073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588075    8.164760   14.201788    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594596    6.683170   16.306005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305699    8.915037   16.315227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019364    6.686379   16.299834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303155    1.485995   14.203119    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588394    3.709827   14.195318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163505    4.455980   16.285813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590558    2.231145   16.306708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165373    5.939915   14.196462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450036    8.165803   14.196425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734956    8.911105   16.299880    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447753    6.685834   16.302936    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165361    8.911959   16.297193    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167109    1.277612   20.068956    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119908    2.145702   18.985612    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864521    2.123524   20.678744    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832597    4.141642   19.696852    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953412    3.835387   18.595334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629702    3.608897   19.991478    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917220    4.686462   18.883146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437780    1.271208   20.636951    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416140    2.941463   20.408067    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398837    5.911888   20.730914    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696161    6.623346   20.934892    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803618    8.840197   20.051811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991388    8.888661   19.000996    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628556    7.976345   20.406068    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998497    8.629382   18.980672    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622247    5.658291   20.264208    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514578    7.213934   20.513845    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309732    2.134845   19.968487    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840937    4.022145   19.579587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095134    8.817016   19.956092    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871525    2.159459   20.998047    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016581    6.759535   21.052881    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825050    8.877574   19.985594    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147118    4.459690   19.827465    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976629    6.390208   20.831572    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:23  -6.19   +inf  -266.937195    2             
iter:   2  08:58:26  -5.98  -4.00  -266.937288    2             
iter:   3  08:59:29  -6.87  -4.09  -266.937007    2             
iter:   4  09:00:32  -7.50  -5.09  -266.937007    2             

Converged after 4 iterations.

Dipole moment: (30.717134, 11.743588, 0.082458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.927260
Potential:     +464.532354
External:        +0.000000
XC:            -122.178716
Entropy (-ST):   -0.552795
Local:          +10.913012
--------------------------
Free energy:   -267.213404
Extrapolated:  -266.937007

Fermi level: -2.25399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49392    0.22919
  0   295     -2.46677    0.22339
  0   296     -2.44132    0.21671
  0   297     -2.29228    0.14864

  1   294     -2.55394    0.23814
  1   295     -2.53635    0.23598
  1   296     -2.49242    0.22890
  1   297     -2.38753    0.19793


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00101    0.04222
  1 Cu    0.00286    0.00091    0.04134
  2 Cu    0.00057   -0.00155    0.04248
  3 Cu    0.00152    0.00207    0.04389
  4 Cu    0.00634    0.00029   -0.02259
  5 Cu    0.00393    0.00937   -0.01136
  6 Cu    0.00078   -0.00275   -0.02185
  7 Cu    0.00046    0.00321   -0.00143
  8 Cu   -0.00089   -0.00131   -0.00058
  9 Cu   -0.00092   -0.00139   -0.00159
 10 Cu   -0.00054   -0.00101   -0.00113
 11 Cu    0.00065   -0.00104   -0.00139
 12 Cu   -0.00120   -0.00369   -0.00140
 13 Cu    0.00299   -0.00625   -0.01076
 14 Cu    0.00080   -0.00096   -0.01057
 15 Cu    0.00030   -0.00427   -0.00636
 16 Cu    0.00084    0.00050    0.04428
 17 Cu    0.00240    0.00073    0.03731
 18 Cu    0.00042    0.00251    0.04030
 19 Cu   -0.00135    0.00178    0.04191
 20 Cu   -0.00003   -0.00266    0.00012
 21 Cu    0.00660    0.00913   -0.00484
 22 Cu   -0.00608    0.01150   -0.00703
 23 Cu   -0.00078    0.00031   -0.00254
 24 Cu    0.00010   -0.00114    0.00035
 25 Cu    0.00058   -0.00173    0.00085
 26 Cu    0.00045   -0.00224    0.00091
 27 Cu   -0.00012   -0.00252   -0.00003
 28 Cu    0.00076   -0.00316    0.00102
 29 Cu   -0.00040   -0.00194   -0.00066
 30 Cu    0.00019    0.00136    0.04516
 31 Cu   -0.00291    0.00106    0.04178
 32 Cu    0.00002    0.00344    0.00157
 33 Cu   -0.00370    0.00007   -0.03610
 34 Cu    0.00218   -0.00175   -0.00208
 35 Cu    0.00046   -0.00099    0.00006
 36 Cu    0.00066   -0.00323   -0.00366
 37 Cu   -0.00010   -0.00362   -0.00076
 38 Cu    0.00021    0.00420    0.03879
 39 Cu    0.00001    0.00124    0.04493
 40 Cu   -0.00477    0.00911   -0.01111
 41 Cu    0.00847    0.00963   -0.01329
 42 Cu    0.00287    0.00809   -0.02221
 43 Cu   -0.00003   -0.00163    0.00055
 44 Cu   -0.00039   -0.00116    0.00073
 45 Cu    0.00042   -0.00167    0.00133
 46 Cu    0.00041   -0.00085   -0.00090
 47 Cu   -0.00029   -0.00237    0.00054
 48 H    -0.02052    0.00711    0.00058
 49 H    -0.01579   -0.00354   -0.01250
 50 H     0.00523   -0.00595   -0.02107
 51 H    -0.01129    0.02185    0.00947
 52 H     0.01802    0.04372    0.06957
 53 H    -0.02040    0.00435   -0.04880
 54 H     0.00157   -0.01981   -0.06156
 55 H    -0.00841   -0.00484   -0.01414
 56 H     0.01660   -0.03632    0.07393
 57 H     0.00005    0.00263   -0.04359
 58 H     0.00979    0.00095   -0.00248
 59 H    -0.00123    0.02137   -0.00058
 60 H     0.00193    0.01852   -0.00387
 61 H     0.00335    0.00959   -0.00120
 62 H     0.00461    0.01641    0.00041
 63 H    -0.02603   -0.03691   -0.03493
 64 H     0.02419   -0.03019    0.01204
 65 O    -0.02574    0.00034   -0.00704
 66 O    -0.00807    0.01564    0.04957
 67 O     0.00104    0.01331    0.00304
 68 O     0.00574   -0.01800    0.01478
 69 O    -0.00154    0.00388   -0.00263
 70 O     0.00243    0.02027    0.00274
 71 O    -0.03055    0.00785   -0.04674
 72 O    -0.00365    0.08114    0.01931

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165985    1.488198   14.199802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448263    3.708866   14.190961    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736644    1.488428   14.202472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023938    3.708869   14.197470    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307346    4.451881   16.311385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020187    2.234881   16.327003    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735100    4.455920   16.276004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452675    2.233742   16.311259    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734369    5.940925   14.196481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022584    8.165771   14.201895    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305434    5.936257   14.206076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588073    8.164762   14.201786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594585    6.683191   16.305992    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305688    8.915054   16.315223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019357    6.686398   16.299816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303152    1.486012   14.203120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588394    3.709839   14.195317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163495    4.455993   16.285774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590543    2.231148   16.306684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165369    5.939915   14.196462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450028    8.165807   14.196421    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734953    8.911119   16.299873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447751    6.685856   16.302912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165351    8.911974   16.297179    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167119    1.277626   20.068984    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119885    2.145620   18.985601    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864498    2.123546   20.678763    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832609    4.141725   19.696601    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953531    3.835361   18.595186    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629751    3.608858   19.991134    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917313    4.686369   18.882853    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437761    1.271247   20.636953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416108    2.941489   20.407938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398858    5.911824   20.730716    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696202    6.623213   20.934895    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803638    8.840124   20.051807    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991429    8.888606   19.001023    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628553    7.976248   20.406083    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998498    8.629294   18.980685    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622273    5.658242   20.264158    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514629    7.213853   20.513859    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309781    2.134856   19.968464    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840936    4.022086   19.579443    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095138    8.816912   19.956104    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871500    2.159499   20.998004    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016550    6.759406   21.052877    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825076    8.877490   19.985615    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147063    4.459724   19.827246    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976593    6.390009   20.831549    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:21  -6.37   +inf  -266.937298    2             
iter:   2  09:03:24  -6.13  -4.06  -266.937088    2             
iter:   3  09:04:27  -7.03  -4.16  -266.937018    2             
iter:   4  09:05:30  -7.81  -5.12  -266.937015    2             

Converged after 4 iterations.

Dipole moment: (30.717187, 11.757645, 0.081932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.944018
Potential:     +464.548886
External:        +0.000000
XC:            -122.177720
Entropy (-ST):   -0.552779
Local:          +10.912227
--------------------------
Free energy:   -267.213405
Extrapolated:  -266.937015

Fermi level: -2.25414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49404    0.22919
  0   295     -2.46690    0.22339
  0   296     -2.44145    0.21670
  0   297     -2.29241    0.14863

  1   294     -2.55409    0.23814
  1   295     -2.53652    0.23599
  1   296     -2.49257    0.22890
  1   297     -2.38773    0.19795


No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.00108    0.04286
  1 Cu    0.00286    0.00099    0.04188
  2 Cu    0.00060   -0.00164    0.04308
  3 Cu    0.00146    0.00210    0.04441
  4 Cu    0.00631    0.00031   -0.02210
  5 Cu    0.00392    0.00934   -0.01102
  6 Cu    0.00079   -0.00274   -0.02135
  7 Cu    0.00045    0.00322   -0.00108
  8 Cu   -0.00090   -0.00134   -0.00037
  9 Cu   -0.00083   -0.00128   -0.00131
 10 Cu   -0.00049   -0.00098   -0.00092
 11 Cu    0.00065   -0.00091   -0.00101
 12 Cu   -0.00128   -0.00340   -0.00033
 13 Cu    0.00304   -0.00601   -0.00968
 14 Cu    0.00099   -0.00065   -0.00940
 15 Cu    0.00034   -0.00412   -0.00544
 16 Cu    0.00087    0.00055    0.04467
 17 Cu    0.00252    0.00069    0.03785
 18 Cu    0.00036    0.00259    0.04069
 19 Cu   -0.00141    0.00173    0.04249
 20 Cu    0.00001   -0.00274    0.00051
 21 Cu    0.00657    0.00922   -0.00429
 22 Cu   -0.00606    0.01160   -0.00653
 23 Cu   -0.00062    0.00020   -0.00215
 24 Cu    0.00011   -0.00132    0.00071
 25 Cu    0.00048   -0.00184    0.00123
 26 Cu    0.00046   -0.00234    0.00118
 27 Cu   -0.00031   -0.00288    0.00115
 28 Cu    0.00070   -0.00340    0.00223
 29 Cu   -0.00037   -0.00232    0.00057
 30 Cu    0.00027    0.00133    0.04589
 31 Cu   -0.00283    0.00108    0.04227
 32 Cu    0.00003    0.00339    0.00193
 33 Cu   -0.00368    0.00009   -0.03570
 34 Cu    0.00215   -0.00171   -0.00183
 35 Cu    0.00041   -0.00088    0.00041
 36 Cu    0.00058   -0.00303   -0.00267
 37 Cu   -0.00015   -0.00333    0.00035
 38 Cu    0.00023    0.00428    0.03918
 39 Cu   -0.00007    0.00122    0.04546
 40 Cu   -0.00476    0.00903   -0.01073
 41 Cu    0.00842    0.00953   -0.01298
 42 Cu    0.00286    0.00819   -0.02177
 43 Cu   -0.00008   -0.00174    0.00085
 44 Cu   -0.00038   -0.00122    0.00104
 45 Cu    0.00043   -0.00187    0.00268
 46 Cu    0.00060   -0.00114    0.00026
 47 Cu   -0.00022   -0.00252    0.00178
 48 H    -0.02033    0.00684    0.00055
 49 H    -0.01578   -0.00376   -0.01244
 50 H     0.00529   -0.00599   -0.02115
 51 H    -0.01153    0.02151    0.00932
 52 H     0.01791    0.04361    0.06986
 53 H    -0.02061    0.00388   -0.04847
 54 H     0.00175   -0.01959   -0.06173
 55 H    -0.00828   -0.00505   -0.01406
 56 H     0.01660   -0.03660    0.07395
 57 H     0.00000    0.00241   -0.04388
 58 H     0.00966    0.00104   -0.00233
 59 H    -0.00112    0.02110   -0.00046
 60 H     0.00204    0.01832   -0.00392
 61 H     0.00334    0.00951   -0.00121
 62 H     0.00456    0.01623    0.00041
 63 H    -0.02851   -0.04053   -0.03874
 64 H     0.02564   -0.03198    0.01341
 65 O    -0.02593    0.00002   -0.00728
 66 O    -0.00738    0.01590    0.04832
 67 O     0.00116    0.01339    0.00283
 68 O     0.00535   -0.01838    0.01463
 69 O    -0.00314    0.00520   -0.00243
 70 O     0.00235    0.02066    0.00288
 71 O    -0.02978    0.00772   -0.04791
 72 O    -0.00213    0.10635    0.02652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165981    1.488218   14.199804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448249    3.708877   14.190953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736634    1.488450   14.202474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023938    3.708882   14.197468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307331    4.451897   16.311354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020179    2.234892   16.326990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735102    4.455939   16.275934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452670    2.233747   16.311234    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734357    5.940927   14.196475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022577    8.165777   14.201885    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305434    5.936257   14.206080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588072    8.164765   14.201783    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594571    6.683217   16.305977    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305676    8.915075   16.315219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019349    6.686421   16.299795    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303149    1.486033   14.203120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588393    3.709854   14.195314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163482    4.456009   16.285727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590525    2.231153   16.306656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165364    5.939915   14.196463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450019    8.165813   14.196416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734948    8.911137   16.299866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447747    6.685883   16.302882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165338    8.911992   16.297163    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167133    1.277642   20.069017    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119857    2.145519   18.985588    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864469    2.123572   20.678785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832625    4.141826   19.696291    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953677    3.835328   18.595010    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629810    3.608807   19.990712    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917431    4.686255   18.882494    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437740    1.271299   20.636956    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416068    2.941524   20.407777    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398888    5.911735   20.730467    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696259    6.623046   20.934900    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803659    8.840032   20.051802    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991480    8.888537   19.001051    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628550    7.976128   20.406103    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998499    8.629184   18.980700    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622253    5.658077   20.264011    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514738    7.213671   20.513909    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309843    2.134866   19.968439    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840937    4.022011   19.579254    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095146    8.816782   19.956120    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871466    2.159541   20.997951    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016531    6.759263   21.052875    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825109    8.877380   19.985649    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147001    4.459760   19.826970    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976558    6.390013   20.831587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:27  -6.46   +inf  -266.937112    2             
iter:   2  09:09:30  -6.26  -4.12  -266.937206    2             
iter:   3  09:10:33  -7.13  -4.22  -266.937039    2             
iter:   4  09:11:36  -7.86  -5.02  -266.937048    1             

Converged after 4 iterations.

Dipole moment: (30.718629, 11.775594, 0.082255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.929111
Potential:     +464.536635
External:        +0.000000
XC:            -122.179437
Entropy (-ST):   -0.552789
Local:          +10.911260
--------------------------
Free energy:   -267.213442
Extrapolated:  -266.937048

Fermi level: -2.25410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49403    0.22919
  0   295     -2.46686    0.22339
  0   296     -2.44141    0.21671
  0   297     -2.29237    0.14863

  1   294     -2.55404    0.23814
  1   295     -2.53645    0.23598
  1   296     -2.49251    0.22890
  1   297     -2.38763    0.19793


No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00099    0.04246
  1 Cu    0.00286    0.00078    0.04147
  2 Cu    0.00059   -0.00153    0.04266
  3 Cu    0.00145    0.00194    0.04398
  4 Cu    0.00631    0.00012   -0.02242
  5 Cu    0.00391    0.00931   -0.01124
  6 Cu    0.00080   -0.00293   -0.02168
  7 Cu    0.00044    0.00317   -0.00129
  8 Cu   -0.00092   -0.00163   -0.00077
  9 Cu   -0.00076   -0.00156   -0.00184
 10 Cu   -0.00041   -0.00131   -0.00129
 11 Cu    0.00067   -0.00123   -0.00161
 12 Cu   -0.00123   -0.00366   -0.00135
 13 Cu    0.00305   -0.00643   -0.01073
 14 Cu    0.00087   -0.00094   -0.01033
 15 Cu    0.00033   -0.00441   -0.00646
 16 Cu    0.00089    0.00046    0.04431
 17 Cu    0.00248    0.00081    0.03746
 18 Cu    0.00035    0.00250    0.04033
 19 Cu   -0.00139    0.00188    0.04211
 20 Cu   -0.00001   -0.00254    0.00026
 21 Cu    0.00658    0.00926   -0.00464
 22 Cu   -0.00607    0.01164   -0.00687
 23 Cu   -0.00058    0.00054   -0.00275
 24 Cu    0.00012   -0.00099    0.00036
 25 Cu    0.00045   -0.00154    0.00067
 26 Cu    0.00041   -0.00203    0.00081
 27 Cu   -0.00022   -0.00252   -0.00002
 28 Cu    0.00070   -0.00325    0.00109
 29 Cu   -0.00036   -0.00187   -0.00047
 30 Cu    0.00027    0.00141    0.04547
 31 Cu   -0.00284    0.00093    0.04184
 32 Cu    0.00005    0.00338    0.00172
 33 Cu   -0.00371   -0.00013   -0.03602
 34 Cu    0.00211   -0.00204   -0.00222
 35 Cu    0.00032   -0.00118   -0.00015
 36 Cu    0.00064   -0.00324   -0.00369
 37 Cu   -0.00013   -0.00369   -0.00065
 38 Cu    0.00022    0.00417    0.03879
 39 Cu   -0.00005    0.00134    0.04506
 40 Cu   -0.00476    0.00925   -0.01100
 41 Cu    0.00843    0.00976   -0.01323
 42 Cu    0.00285    0.00824   -0.02212
 43 Cu   -0.00006   -0.00139    0.00027
 44 Cu   -0.00033   -0.00092    0.00064
 45 Cu    0.00047   -0.00172    0.00156
 46 Cu    0.00051   -0.00083   -0.00084
 47 Cu   -0.00023   -0.00241    0.00068
 48 H    -0.02002    0.00643    0.00051
 49 H    -0.01573   -0.00397   -0.01235
 50 H     0.00537   -0.00602   -0.02123
 51 H    -0.01194    0.02121    0.00934
 52 H     0.01791    0.04345    0.06935
 53 H    -0.02082    0.00336   -0.04795
 54 H     0.00186   -0.01922   -0.06213
 55 H    -0.00835   -0.00575   -0.01417
 56 H     0.01681   -0.03715    0.07429
 57 H    -0.00061    0.00336   -0.04364
 58 H     0.00864    0.00120   -0.00226
 59 H    -0.00075    0.02085   -0.00038
 60 H     0.00201    0.01813   -0.00345
 61 H     0.00335    0.00948   -0.00127
 62 H     0.00455    0.01606    0.00049
 63 H    -0.02594   -0.03377   -0.03426
 64 H     0.02190   -0.02462    0.01118
 65 O    -0.02616   -0.00009   -0.00691
 66 O    -0.00632    0.01755    0.04984
 67 O     0.00150    0.01323    0.00299
 68 O     0.00516   -0.01787    0.01449
 69 O    -0.00290    0.00476   -0.00288
 70 O     0.00168    0.02144    0.00250
 71 O    -0.02840    0.00699   -0.04825
 72 O    -0.00108    0.10714    0.02743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165976    1.488243   14.199805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448233    3.708890   14.190941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736621    1.488476   14.202476    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023937    3.708896   14.197464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307313    4.451916   16.311314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020170    2.234905   16.326973    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735104    4.455961   16.275847    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452663    2.233753   16.311202    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734343    5.940931   14.196464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022570    8.165785   14.201872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305434    5.936259   14.206083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588069    8.164770   14.201778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594554    6.683250   16.305955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305660    8.915101   16.315212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019338    6.686450   16.299766    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303145    1.486058   14.203120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588391    3.709871   14.195309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163466    4.456028   16.285667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590503    2.231158   16.306620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165357    5.939917   14.196461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450008    8.165821   14.196409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734943    8.911158   16.299855    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447743    6.685918   16.302844    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165324    8.912015   16.297142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167151    1.277660   20.069058    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119824    2.145393   18.985571    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864436    2.123606   20.678813    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832643    4.141947   19.695907    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953854    3.835285   18.594797    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629883    3.608739   19.990197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917578    4.686117   18.882053    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437717    1.271362   20.636962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416017    2.941568   20.407574    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398927    5.911618   20.730156    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696333    6.622838   20.934907    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803685    8.839914   20.051798    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991546    8.888450   19.001081    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628547    7.975977   20.406126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998499    8.629046   18.980717    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622185    5.657790   20.263760    ( 0.0000,  0.0000,  0.0000)
  64 H      4.514905    7.213383   20.513996    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309919    2.134875   19.968410    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840945    4.021920   19.579014    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095158    8.816620   19.956141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871423    2.159588   20.997885    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016528    6.759099   21.052872    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825152    8.877242   19.985697    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146937    4.459798   19.826620    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976525    6.390263   20.831701    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:29  -6.32   +inf  -266.937333    2             
iter:   2  09:15:32  -6.23  -4.09  -266.937154    2             
iter:   3  09:16:35  -7.11  -4.18  -266.937107    2             
iter:   4  09:17:38  -7.75  -4.95  -266.937112    2             

Converged after 4 iterations.

Dipole moment: (30.721717, 11.797726, 0.081758) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.930983
Potential:     +464.539197
External:        +0.000000
XC:            -122.178826
Entropy (-ST):   -0.552776
Local:          +10.909888
--------------------------
Free energy:   -267.213500
Extrapolated:  -266.937112

Fermi level: -2.25421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49412    0.22919
  0   295     -2.46697    0.22339
  0   296     -2.44151    0.21670
  0   297     -2.29247    0.14862

  1   294     -2.55414    0.23814
  1   295     -2.53657    0.23598
  1   296     -2.49262    0.22890
  1   297     -2.38781    0.19796


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00102    0.04319
  1 Cu    0.00286    0.00071    0.04222
  2 Cu    0.00059   -0.00158    0.04339
  3 Cu    0.00150    0.00185    0.04477
  4 Cu    0.00634    0.00008   -0.02206
  5 Cu    0.00391    0.00926   -0.01083
  6 Cu    0.00076   -0.00297   -0.02131
  7 Cu    0.00045    0.00316   -0.00088
  8 Cu   -0.00094   -0.00185   -0.00071
  9 Cu   -0.00066   -0.00160   -0.00172
 10 Cu   -0.00034   -0.00153   -0.00121
 11 Cu    0.00064   -0.00125   -0.00153
 12 Cu   -0.00115   -0.00353   -0.00060
 13 Cu    0.00304   -0.00629   -0.01021
 14 Cu    0.00078   -0.00081   -0.00947
 15 Cu    0.00028   -0.00426   -0.00579
 16 Cu    0.00085    0.00051    0.04497
 17 Cu    0.00245    0.00093    0.03817
 18 Cu    0.00040    0.00254    0.04101
 19 Cu   -0.00138    0.00198    0.04275
 20 Cu   -0.00001   -0.00246    0.00066
 21 Cu    0.00659    0.00930   -0.00426
 22 Cu   -0.00609    0.01167   -0.00650
 23 Cu   -0.00049    0.00069   -0.00253
 24 Cu    0.00014   -0.00098    0.00056
 25 Cu    0.00039   -0.00136    0.00084
 26 Cu    0.00034   -0.00203    0.00101
 27 Cu   -0.00016   -0.00270    0.00071
 28 Cu    0.00075   -0.00349    0.00159
 29 Cu   -0.00036   -0.00204    0.00008
 30 Cu    0.00023    0.00137    0.04618
 31 Cu   -0.00288    0.00085    0.04264
 32 Cu    0.00002    0.00331    0.00214
 33 Cu   -0.00372   -0.00016   -0.03567
 34 Cu    0.00209   -0.00229   -0.00217
 35 Cu    0.00028   -0.00125   -0.00003
 36 Cu    0.00070   -0.00313   -0.00289
 37 Cu    0.00001   -0.00347    0.00008
 38 Cu    0.00023    0.00423    0.03949
 39 Cu   -0.00002    0.00145    0.04577
 40 Cu   -0.00478    0.00934   -0.01057
 41 Cu    0.00843    0.00984   -0.01285
 42 Cu    0.00284    0.00826   -0.02176
 43 Cu   -0.00006   -0.00123    0.00048
 44 Cu   -0.00025   -0.00092    0.00089
 45 Cu    0.00042   -0.00190    0.00212
 46 Cu    0.00049   -0.00100   -0.00009
 47 Cu   -0.00017   -0.00258    0.00129
 48 H    -0.01961    0.00585    0.00052
 49 H    -0.01564   -0.00431   -0.01210
 50 H     0.00531   -0.00616   -0.02126
 51 H    -0.01240    0.02088    0.00905
 52 H     0.01801    0.04317    0.06817
 53 H    -0.02088    0.00284   -0.04773
 54 H     0.00206   -0.01894   -0.06306
 55 H    -0.00857   -0.00694   -0.01442
 56 H     0.01721   -0.03822    0.07476
 57 H    -0.00181    0.00555   -0.04317
 58 H     0.00644    0.00169   -0.00220
 59 H    -0.00005    0.02044   -0.00022
 60 H     0.00195    0.01777   -0.00221
 61 H     0.00330    0.00942   -0.00133
 62 H     0.00455    0.01576    0.00077
 63 H    -0.01767   -0.01471   -0.02045
 64 H     0.01288   -0.00681    0.00545
 65 O    -0.02637   -0.00045   -0.00708
 66 O    -0.00515    0.01957    0.05089
 67 O     0.00188    0.01274    0.00258
 68 O     0.00525   -0.01749    0.01418
 69 O    -0.00156    0.00352   -0.00401
 70 O     0.00092    0.02216    0.00106
 71 O    -0.02615    0.00517   -0.04945
 72 O     0.00004    0.09188    0.02411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165970    1.488271   14.199806    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448213    3.708904   14.190925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736606    1.488506   14.202476    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023937    3.708912   14.197457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307292    4.451940   16.311265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020158    2.234921   16.326951    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735105    4.455988   16.275742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452655    2.233761   16.311162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734325    5.940937   14.196451    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022560    8.165797   14.201855    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305433    5.936263   14.206085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588065    8.164778   14.201772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594533    6.683291   16.305929    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305641    8.915132   16.315201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019325    6.686486   16.299731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303140    1.486086   14.203118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588389    3.709891   14.195302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163447    4.456053   16.285593    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590476    2.231165   16.306575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165350    5.939922   14.196458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449995    8.165832   14.196401    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734935    8.911185   16.299840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447737    6.685960   16.302797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165306    8.912042   16.297114    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167179    1.277679   20.069108    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119784    2.145234   18.985553    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864394    2.123648   20.678847    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832664    4.142090   19.695429    ( 0.0000,  0.0000,  0.0000)
  52 H      3.954072    3.835228   18.594529    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629972    3.608649   19.989567    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917763    4.685950   18.881508    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437690    1.271439   20.636971    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415953    2.941621   20.407319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398973    5.911471   20.729772    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696422    6.622581   20.934917    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803717    8.839763   20.051793    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991628    8.888337   19.001118    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628543    7.975788   20.406155    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998499    8.628870   18.980739    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622084    5.657413   20.263424    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515116    7.213026   20.514109    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310016    2.134880   19.968377    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840964    4.021817   19.578711    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095179    8.816415   19.956166    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871368    2.159640   20.997800    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016538    6.758906   21.052867    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825203    8.877070   19.985758    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146877    4.459832   19.826177    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976501    6.390768   20.831899    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:23  -6.20   +inf  -266.937177    2             
iter:   2  09:21:26  -6.39  -4.16  -266.937248    2             
iter:   3  09:22:29  -7.19  -4.25  -266.937126    2             
iter:   4  09:23:32  -7.52  -4.83  -266.937137    2             

Converged after 4 iterations.

Dipole moment: (30.726668, 11.826035, 0.081695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.937933
Potential:     +464.545724
External:        +0.000000
XC:            -122.176955
Entropy (-ST):   -0.552779
Local:          +10.908417
--------------------------
Free energy:   -267.213526
Extrapolated:  -266.937137

Fermi level: -2.25436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49427    0.22919
  0   295     -2.46711    0.22339
  0   296     -2.44166    0.21670
  0   297     -2.29262    0.14862

  1   294     -2.55429    0.23813
  1   295     -2.53671    0.23598
  1   296     -2.49276    0.22890
  1   297     -2.38792    0.19794


No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00095    0.04300
  1 Cu    0.00286    0.00053    0.04196
  2 Cu    0.00059   -0.00150    0.04318
  3 Cu    0.00145    0.00167    0.04448
  4 Cu    0.00632   -0.00014   -0.02218
  5 Cu    0.00391    0.00923   -0.01095
  6 Cu    0.00078   -0.00319   -0.02145
  7 Cu    0.00043    0.00311   -0.00098
  8 Cu   -0.00096   -0.00209   -0.00095
  9 Cu   -0.00058   -0.00182   -0.00203
 10 Cu   -0.00024   -0.00176   -0.00142
 11 Cu    0.00065   -0.00151   -0.00186
 12 Cu   -0.00111   -0.00376   -0.00101
 13 Cu    0.00308   -0.00658   -0.01075
 14 Cu    0.00073   -0.00104   -0.00981
 15 Cu    0.00031   -0.00447   -0.00632
 16 Cu    0.00089    0.00043    0.04474
 17 Cu    0.00249    0.00112    0.03797
 18 Cu    0.00035    0.00247    0.04077
 19 Cu   -0.00139    0.00217    0.04260
 20 Cu   -0.00002   -0.00225    0.00054
 21 Cu    0.00659    0.00941   -0.00436
 22 Cu   -0.00609    0.01178   -0.00661
 23 Cu   -0.00040    0.00090   -0.00291
 24 Cu    0.00016   -0.00079    0.00048
 25 Cu    0.00035   -0.00120    0.00050
 26 Cu    0.00032   -0.00178    0.00081
 27 Cu   -0.00013   -0.00255    0.00013
 28 Cu    0.00076   -0.00339    0.00105
 29 Cu   -0.00032   -0.00185   -0.00039
 30 Cu    0.00027    0.00145    0.04602
 31 Cu   -0.00284    0.00067    0.04234
 32 Cu    0.00003    0.00329    0.00203
 33 Cu   -0.00374   -0.00038   -0.03582
 34 Cu    0.00207   -0.00252   -0.00235
 35 Cu    0.00021   -0.00150   -0.00034
 36 Cu    0.00074   -0.00333   -0.00348
 37 Cu    0.00003   -0.00369   -0.00035
 38 Cu    0.00023    0.00415    0.03921
 39 Cu   -0.00006    0.00164    0.04557
 40 Cu   -0.00477    0.00954   -0.01073
 41 Cu    0.00841    0.01007   -0.01300
 42 Cu    0.00283    0.00839   -0.02188
 43 Cu   -0.00005   -0.00104    0.00010
 44 Cu   -0.00021   -0.00068    0.00067
 45 Cu    0.00046   -0.00177    0.00166
 46 Cu    0.00047   -0.00087   -0.00060
 47 Cu   -0.00017   -0.00246    0.00084
 48 H    -0.01905    0.00506    0.00053
 49 H    -0.01554   -0.00473   -0.01175
 50 H     0.00527   -0.00628   -0.02131
 51 H    -0.01279    0.02055    0.00884
 52 H     0.01828    0.04284    0.06652
 53 H    -0.02085    0.00234   -0.04745
 54 H     0.00226   -0.01855   -0.06426
 55 H    -0.00905   -0.00865   -0.01489
 56 H     0.01783   -0.03962    0.07552
 57 H    -0.00348    0.00884   -0.04228
 58 H     0.00322    0.00230   -0.00219
 59 H     0.00079    0.02003   -0.00011
 60 H     0.00179    0.01741   -0.00056
 61 H     0.00325    0.00937   -0.00141
 62 H     0.00458    0.01542    0.00116
 63 H    -0.00386    0.01541    0.00236
 64 H    -0.00147    0.02060   -0.00402
 65 O    -0.02679   -0.00050   -0.00718
 66 O    -0.00382    0.02251    0.05391
 67 O     0.00227    0.01227    0.00215
 68 O     0.00542   -0.01594    0.01375
 69 O     0.00217    0.00036   -0.00562
 70 O    -0.00034    0.02356   -0.00120
 71 O    -0.02350    0.00316   -0.04986
 72 O     0.00087    0.04826    0.01369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165962    1.488303   14.199804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448190    3.708920   14.190903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736588    1.488540   14.202475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023935    3.708930   14.197446    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307265    4.451969   16.311203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020143    2.234939   16.326923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735105    4.456021   16.275612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452645    2.233770   16.311110    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734305    5.940948   14.196432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022548    8.165814   14.201835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305431    5.936270   14.206085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588060    8.164790   14.201764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594508    6.683343   16.305894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305617    8.915171   16.315185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019310    6.686534   16.299684    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303132    1.486118   14.203114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588385    3.709913   14.195290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163424    4.456082   16.285499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590444    2.231173   16.306519    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165340    5.939930   14.196451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449979    8.165849   14.196389    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734926    8.911218   16.299819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447730    6.686014   16.302737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165284    8.912077   16.297078    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167220    1.277696   20.069170    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119736    2.145032   18.985533    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864343    2.123700   20.678891    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832687    4.142261   19.694830    ( 0.0000,  0.0000,  0.0000)
  52 H      3.954342    3.835150   18.594183    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630084    3.608528   19.988792    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917997    4.685747   18.880828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437657    1.271523   20.636982    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415876    2.941682   20.406997    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399022    5.911301   20.729298    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696514    6.622262   20.934931    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803763    8.839566   20.051790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991730    8.888191   19.001171    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628537    7.975550   20.406190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998498    8.628645   18.980767    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622002    5.657052   20.263077    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515322    7.212694   20.514217    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310135    2.134880   19.968338    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841005    4.021708   19.578339    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095210    8.816153   19.956196    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871297    2.159708   20.997691    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016551    6.758660   21.052850    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825259    8.876858   19.985827    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146836    4.459851   19.825615    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976490    6.391408   20.832158    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:25  -6.18   +inf  -266.937113    3             
iter:   2  09:27:28  -7.10  -4.41  -266.937068    2             
iter:   3  09:28:31  -7.48  -4.60  -266.937089    2             

Converged after 3 iterations.

Dipole moment: (30.732866, 11.861172, 0.080622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.963185
Potential:     +464.568920
External:        +0.000000
XC:            -122.172842
Entropy (-ST):   -0.552769
Local:          +10.906404
--------------------------
Free energy:   -267.213474
Extrapolated:  -266.937089

Fermi level: -2.25495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49474    0.22917
  0   295     -2.46768    0.22338
  0   296     -2.44221    0.21669
  0   297     -2.29319    0.14861

  1   294     -2.55490    0.23814
  1   295     -2.53740    0.23600
  1   296     -2.49337    0.22890
  1   297     -2.38855    0.19796


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00132    0.04244
  1 Cu    0.00284    0.00182    0.04169
  2 Cu    0.00059   -0.00187    0.04273
  3 Cu    0.00150    0.00298    0.04431
  4 Cu    0.00625    0.00147   -0.02178
  5 Cu    0.00385    0.00974   -0.01054
  6 Cu    0.00081   -0.00159   -0.02103
  7 Cu    0.00041    0.00364   -0.00064
  8 Cu   -0.00097   -0.00105    0.00087
  9 Cu   -0.00050   -0.00077   -0.00018
 10 Cu   -0.00027   -0.00071    0.00040
 11 Cu    0.00057   -0.00049   -0.00011
 12 Cu   -0.00087   -0.00345    0.00125
 13 Cu    0.00310   -0.00520   -0.00843
 14 Cu    0.00042   -0.00076   -0.00720
 15 Cu    0.00008   -0.00289   -0.00377
 16 Cu    0.00085    0.00080    0.04474
 17 Cu    0.00245   -0.00011    0.03782
 18 Cu    0.00036    0.00282    0.04081
 19 Cu   -0.00140    0.00096    0.04240
 20 Cu    0.00003   -0.00379    0.00090
 21 Cu    0.00657    0.00886   -0.00400
 22 Cu   -0.00601    0.01121   -0.00618
 23 Cu   -0.00040   -0.00037   -0.00106
 24 Cu    0.00013   -0.00195    0.00246
 25 Cu    0.00039   -0.00246    0.00224
 26 Cu    0.00040   -0.00289    0.00278
 27 Cu    0.00007   -0.00411    0.00271
 28 Cu    0.00096   -0.00385    0.00371
 29 Cu   -0.00027   -0.00337    0.00209
 30 Cu    0.00023    0.00107    0.04544
 31 Cu   -0.00286    0.00193    0.04219
 32 Cu    0.00008    0.00377    0.00245
 33 Cu   -0.00372    0.00125   -0.03538
 34 Cu    0.00217   -0.00149   -0.00051
 35 Cu    0.00028   -0.00054    0.00153
 36 Cu    0.00089   -0.00312   -0.00096
 37 Cu    0.00037   -0.00216    0.00232
 38 Cu    0.00026    0.00452    0.03927
 39 Cu   -0.00001    0.00041    0.04540
 40 Cu   -0.00474    0.00798   -0.01029
 41 Cu    0.00832    0.00852   -0.01264
 42 Cu    0.00275    0.00785   -0.02143
 43 Cu   -0.00003   -0.00222    0.00199
 44 Cu   -0.00019   -0.00182    0.00270
 45 Cu    0.00032   -0.00213    0.00442
 46 Cu    0.00032   -0.00249    0.00191
 47 Cu   -0.00010   -0.00284    0.00372
 48 H    -0.01844    0.00433    0.00054
 49 H    -0.01541   -0.00531   -0.01132
 50 H     0.00505   -0.00637   -0.02133
 51 H    -0.01292    0.02031    0.00802
 52 H     0.01862    0.04264    0.06499
 53 H    -0.02037    0.00191   -0.04802
 54 H     0.00289   -0.01862   -0.06609
 55 H    -0.00948   -0.01032   -0.01537
 56 H     0.01854   -0.04114    0.07611
 57 H    -0.00527    0.01227   -0.04187
 58 H    -0.00031    0.00278   -0.00220
 59 H     0.00142    0.01926    0.00004
 60 H     0.00174    0.01675    0.00109
 61 H     0.00322    0.00900   -0.00157
 62 H     0.00463    0.01468    0.00163
 63 H     0.01225    0.04951    0.02850
 64 H    -0.01722    0.05070   -0.01458
 65 O    -0.02683   -0.00121   -0.00819
 66 O    -0.00264    0.02560    0.05523
 67 O     0.00329    0.01075    0.00062
 68 O     0.00638   -0.01557    0.01312
 69 O     0.00630   -0.00315   -0.00852
 70 O    -0.00113    0.02301   -0.00444
 71 O    -0.01853   -0.00174   -0.05269
 72 O     0.00213   -0.00849   -0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165953    1.488345   14.199809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448163    3.708943   14.190882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736567    1.488584   14.202481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023933    3.708955   14.197437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307235    4.452005   16.311137    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020123    2.234968   16.326898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735102    4.456062   16.275466    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452631    2.233788   16.311058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734281    5.940958   14.196415    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022534    8.165830   14.201820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305428    5.936275   14.206092    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588053    8.164801   14.201762    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594480    6.683400   16.305861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305588    8.915217   16.315175    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019291    6.686585   16.299635    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303123    1.486159   14.203116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588379    3.709942   14.195282    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163396    4.456119   16.285394    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590407    2.231190   16.306461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165329    5.939938   14.196450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449961    8.165866   14.196383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734914    8.911258   16.299805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447719    6.686072   16.302674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165258    8.912119   16.297046    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167282    1.277704   20.069246    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119680    2.144776   18.985514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864280    2.123763   20.678946    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832713    4.142464   19.694082    ( 0.0000,  0.0000,  0.0000)
  52 H      3.954677    3.835044   18.593736    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630226    3.608368   19.987842    ( 0.0000,  0.0000,  0.0000)
  54 H      0.918292    4.685503   18.879978    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437615    1.271608   20.636993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415787    2.941745   20.406599    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399064    5.911120   20.728719    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696594    6.621872   20.934949    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803826    8.839312   20.051788    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991857    8.888001   19.001252    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628530    7.975250   20.406233    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998496    8.628358   18.980806    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622023    5.656881   20.262852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515441    7.212547   20.514264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310283    2.134872   19.968288    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841078    4.021608   19.577892    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095261    8.815816   19.956224    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871215    2.159796   20.997549    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016545    6.758335   21.052807    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825318    8.876597   19.985888    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146842    4.459827   19.824896    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976502    6.391921   20.832420    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:28  -5.20   +inf  -266.940256    3             
iter:   2  09:33:31  -4.90  -3.46  -266.939757    3             
iter:   3  09:34:35  -5.81  -3.54  -266.937019    2             
iter:   4  09:35:38  -6.91  -4.66  -266.936990    2             
iter:   5  09:36:41  -7.98  -4.93  -266.937000    2             

Converged after 5 iterations.

Dipole moment: (30.738878, 11.907588, 0.080244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.938881
Potential:     +464.545144
External:        +0.000000
XC:            -122.174200
Entropy (-ST):   -0.552763
Local:          +10.907317
--------------------------
Free energy:   -267.213381
Extrapolated:  -266.937000

Fermi level: -2.25533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49513    0.22917
  0   295     -2.46805    0.22338
  0   296     -2.44257    0.21668
  0   297     -2.29356    0.14861

  1   294     -2.55525    0.23814
  1   295     -2.53776    0.23599
  1   296     -2.49373    0.22890
  1   297     -2.38885    0.19793


No gap

Forces in eV/Ang:
  0 Cu    0.00042   -0.00107    0.04289
  1 Cu    0.00285    0.00116    0.04204
  2 Cu    0.00060   -0.00164    0.04311
  3 Cu    0.00143    0.00231    0.04459
  4 Cu    0.00629    0.00068   -0.02206
  5 Cu    0.00386    0.00952   -0.01066
  6 Cu    0.00079   -0.00235   -0.02130
  7 Cu    0.00040    0.00344   -0.00065
  8 Cu   -0.00102   -0.00185   -0.00032
  9 Cu   -0.00037   -0.00145   -0.00133
 10 Cu   -0.00009   -0.00152   -0.00070
 11 Cu    0.00061   -0.00119   -0.00126
 12 Cu   -0.00106   -0.00366    0.00099
 13 Cu    0.00305   -0.00577   -0.00915
 14 Cu    0.00056   -0.00096   -0.00736
 15 Cu    0.00022   -0.00353   -0.00464
 16 Cu    0.00092    0.00058    0.04498
 17 Cu    0.00253    0.00046    0.03811
 18 Cu    0.00030    0.00261    0.04103
 19 Cu   -0.00140    0.00152    0.04272
 20 Cu    0.00002   -0.00303    0.00079
 21 Cu    0.00660    0.00914   -0.00423
 22 Cu   -0.00607    0.01151   -0.00647
 23 Cu   -0.00023    0.00043   -0.00225
 24 Cu    0.00020   -0.00117    0.00142
 25 Cu    0.00029   -0.00165    0.00108
 26 Cu    0.00024   -0.00213    0.00163
 27 Cu   -0.00005   -0.00351    0.00171
 28 Cu    0.00086   -0.00363    0.00243
 29 Cu   -0.00029   -0.00286    0.00159
 30 Cu    0.00030    0.00132    0.04590
 31 Cu   -0.00280    0.00130    0.04247
 32 Cu    0.00005    0.00355    0.00236
 33 Cu   -0.00376    0.00044   -0.03578
 34 Cu    0.00204   -0.00230   -0.00165
 35 Cu    0.00010   -0.00120    0.00034
 36 Cu    0.00092   -0.00332   -0.00216
 37 Cu    0.00027   -0.00279    0.00141
 38 Cu    0.00025    0.00430    0.03946
 39 Cu   -0.00009    0.00099    0.04568
 40 Cu   -0.00477    0.00878   -0.01054
 41 Cu    0.00833    0.00933   -0.01285
 42 Cu    0.00275    0.00813   -0.02182
 43 Cu   -0.00011   -0.00144    0.00076
 44 Cu   -0.00011   -0.00101    0.00155
 45 Cu    0.00039   -0.00185    0.00321
 46 Cu    0.00044   -0.00191    0.00111
 47 Cu   -0.00008   -0.00256    0.00250
 48 H    -0.01772    0.00322    0.00044
 49 H    -0.01531   -0.00548   -0.01100
 50 H     0.00525   -0.00619   -0.02157
 51 H    -0.01182    0.01962    0.00917
 52 H     0.01872    0.04298    0.06572
 53 H    -0.02051    0.00183   -0.04592
 54 H     0.00267   -0.01725   -0.06603
 55 H    -0.00997   -0.01204   -0.01609
 56 H     0.01946   -0.04214    0.07776
 57 H    -0.00617    0.01455   -0.04027
 58 H    -0.00354    0.00318   -0.00242
 59 H     0.00140    0.01938   -0.00008
 60 H     0.00143    0.01691    0.00127
 61 H     0.00309    0.00910   -0.00164
 62 H     0.00455    0.01461    0.00153
 63 H     0.02576    0.07398    0.05028
 64 H    -0.02901    0.06975   -0.02334
 65 O    -0.02863    0.00021   -0.00877
 66 O    -0.00317    0.02668    0.05892
 67 O     0.00207    0.01234    0.00113
 68 O     0.00497   -0.00968    0.01256
 69 O     0.01576   -0.00871   -0.00909
 70 O    -0.00185    0.02687   -0.00610
 71 O    -0.01943    0.00037   -0.05006
 72 O     0.00128   -0.10629   -0.02503

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165940    1.488393   14.199814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448132    3.708970   14.190856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736543    1.488635   14.202489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023930    3.708984   14.197424    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307199    4.452049   16.311065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020099    2.235006   16.326872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735097    4.456110   16.275300    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452613    2.233813   16.310999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734254    5.940970   14.196394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022517    8.165851   14.201804    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305423    5.936283   14.206099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588044    8.164816   14.201761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594445    6.683466   16.305825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305554    8.915272   16.315165    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019268    6.686645   16.299584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303111    1.486207   14.203120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588371    3.709977   14.195271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163365    4.456163   16.285270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590363    2.231214   16.306397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165315    5.939948   14.196448    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449939    8.165887   14.196378    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734899    8.911306   16.299792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447706    6.686140   16.302603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165227    8.912169   16.297011    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167370    1.277699   20.069338    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119615    2.144458   18.985498    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864204    2.123839   20.679011    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832749    4.142697   19.693175    ( 0.0000,  0.0000,  0.0000)
  52 H      3.955086    3.834913   18.593183    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630398    3.608165   19.986707    ( 0.0000,  0.0000,  0.0000)
  54 H      0.918656    4.685218   18.878934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437560    1.271685   20.636998    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415690    2.941801   20.406130    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399094    5.910941   20.728031    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696641    6.621406   20.934972    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803911    8.838994   20.051789    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992009    8.887764   19.001366    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628520    7.974884   20.406283    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998494    8.628000   18.980857    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622238    5.657065   20.262886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515396    7.212715   20.514192    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310452    2.134861   19.968220    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841184    4.021524   19.577384    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095325    8.815403   19.956251    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871111    2.159938   20.997369    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016464    6.757888   21.052729    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825376    8.876303   19.985931    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146895    4.459768   19.824014    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976534    6.391732   20.832542    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:37  -5.68   +inf  -266.937834    2             
iter:   2  09:40:40  -5.46  -3.73  -266.937882    2             
iter:   3  09:41:43  -6.39  -3.80  -266.937060    2             
iter:   4  09:42:46  -7.42  -4.81  -266.937050    2             

Converged after 4 iterations.

Dipole moment: (30.740865, 11.961906, 0.080578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.945480
Potential:     +464.551839
External:        +0.000000
XC:            -122.173733
Entropy (-ST):   -0.552777
Local:          +10.906712
--------------------------
Free energy:   -267.213438
Extrapolated:  -266.937050

Fermi level: -2.25566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49546    0.22917
  0   295     -2.46838    0.22338
  0   296     -2.44288    0.21668
  0   297     -2.29388    0.14860

  1   294     -2.55559    0.23813
  1   295     -2.53811    0.23600
  1   296     -2.49406    0.22890
  1   297     -2.38896    0.19783


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00130    0.04124
  1 Cu    0.00286    0.00171    0.04033
  2 Cu    0.00058   -0.00186    0.04146
  3 Cu    0.00149    0.00289    0.04288
  4 Cu    0.00629    0.00134   -0.02326
  5 Cu    0.00385    0.00974   -0.01195
  6 Cu    0.00079   -0.00172   -0.02253
  7 Cu    0.00039    0.00365   -0.00201
  8 Cu   -0.00099   -0.00158   -0.00108
  9 Cu   -0.00024   -0.00102   -0.00215
 10 Cu   -0.00003   -0.00126   -0.00151
 11 Cu    0.00058   -0.00078   -0.00214
 12 Cu   -0.00072   -0.00364    0.00020
 13 Cu    0.00309   -0.00547   -0.00997
 14 Cu    0.00021   -0.00098   -0.00759
 15 Cu    0.00012   -0.00292   -0.00502
 16 Cu    0.00086    0.00076    0.04338
 17 Cu    0.00245   -0.00011    0.03641
 18 Cu    0.00037    0.00279    0.03942
 19 Cu   -0.00138    0.00096    0.04101
 20 Cu   -0.00000   -0.00368   -0.00054
 21 Cu    0.00659    0.00905   -0.00547
 22 Cu   -0.00608    0.01141   -0.00769
 23 Cu   -0.00015    0.00017   -0.00299
 24 Cu    0.00023   -0.00169    0.00089
 25 Cu    0.00022   -0.00195    0.00031
 26 Cu    0.00023   -0.00258    0.00101
 27 Cu    0.00024   -0.00405    0.00097
 28 Cu    0.00101   -0.00396    0.00162
 29 Cu   -0.00026   -0.00326    0.00047
 30 Cu    0.00024    0.00109    0.04425
 31 Cu   -0.00287    0.00185    0.04077
 32 Cu    0.00005    0.00375    0.00106
 33 Cu   -0.00378    0.00106   -0.03696
 34 Cu    0.00205   -0.00209   -0.00245
 35 Cu    0.00007   -0.00084   -0.00055
 36 Cu    0.00104   -0.00328   -0.00221
 37 Cu    0.00053   -0.00229    0.00105
 38 Cu    0.00025    0.00447    0.03787
 39 Cu   -0.00002    0.00040    0.04402
 40 Cu   -0.00479    0.00813   -0.01178
 41 Cu    0.00834    0.00869   -0.01417
 42 Cu    0.00274    0.00801   -0.02307
 43 Cu   -0.00001   -0.00168   -0.00005
 44 Cu   -0.00004   -0.00153    0.00089
 45 Cu    0.00035   -0.00221    0.00205
 46 Cu    0.00022   -0.00247    0.00043
 47 Cu   -0.00005   -0.00294    0.00187
 48 H    -0.01742    0.00318    0.00012
 49 H    -0.01531   -0.00611   -0.01137
 50 H     0.00501   -0.00577   -0.02177
 51 H    -0.01048    0.01915    0.00851
 52 H     0.01870    0.04350    0.06799
 53 H    -0.01933    0.00186   -0.04661
 54 H     0.00388   -0.01777   -0.06686
 55 H    -0.00952   -0.01167   -0.01608
 56 H     0.01968   -0.04189    0.07766
 57 H    -0.00541    0.01286   -0.04188
 58 H    -0.00286    0.00236   -0.00244
 59 H     0.00008    0.01840   -0.00013
 60 H     0.00181    0.01623   -0.00072
 61 H     0.00328    0.00814   -0.00191
 62 H     0.00451    0.01346    0.00100
 63 H     0.02445    0.06558    0.04641
 64 H    -0.02373    0.05791   -0.02058
 65 O    -0.02846   -0.00141   -0.00841
 66 O    -0.00486    0.02670    0.05817
 67 O     0.00387    0.01046    0.00102
 68 O     0.00571   -0.01080    0.01197
 69 O     0.01716   -0.00943   -0.01191
 70 O     0.00018    0.02154   -0.00474
 71 O    -0.01261   -0.00720   -0.05330
 72 O     0.00065   -0.14120   -0.03654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165924    1.488450   14.199815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448099    3.709004   14.190819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736517    1.488695   14.202493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023927    3.709021   14.197401    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307158    4.452100   16.310981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020071    2.235054   16.326839    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735088    4.456167   16.275110    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452590    2.233850   16.310930    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734223    5.940985   14.196363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022497    8.165873   14.201784    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305416    5.936290   14.206101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588032    8.164832   14.201757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594407    6.683538   16.305781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305515    8.915333   16.315150    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019240    6.686711   16.299520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303096    1.486263   14.203118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588359    3.710019   14.195252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163329    4.456215   16.285123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590314    2.231248   16.306324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165298    5.939959   14.196439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449915    8.165911   14.196370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734880    8.911362   16.299773    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447688    6.686212   16.302519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165191    8.912226   16.296969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167486    1.277678   20.069445    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119537    2.144064   18.985481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864114    2.123932   20.679081    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832802    4.142967   19.692084    ( 0.0000,  0.0000,  0.0000)
  52 H      3.955583    3.834763   18.592537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630610    3.607912   19.985347    ( 0.0000,  0.0000,  0.0000)
  54 H      0.919106    4.684882   18.877653    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437491    1.271751   20.636995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415590    2.941842   20.405593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399115    5.910755   20.727199    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696654    6.620848   20.934997    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804010    8.838600   20.051790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992194    8.887471   19.001503    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628508    7.974436   20.406339    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998490    8.627558   18.980917    ( 0.0000,  0.0000,  0.0000)
  63 H      4.622669    5.657610   20.263201    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515194    7.213178   20.513999    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310639    2.134838   19.968134    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841316    4.021465   19.576813    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095417    8.814895   19.956279    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870989    2.160132   20.997144    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016286    6.757297   21.052591    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825445    8.875942   19.985962    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147045    4.459617   19.822916    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976585    6.390488   20.832425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:42  -5.58   +inf  -266.937999    2             
iter:   2  09:46:45  -5.66  -3.81  -266.937507    2             
iter:   3  09:47:48  -6.55  -3.88  -266.937213    2             
iter:   4  09:48:51  -6.95  -4.58  -266.937183    2             
iter:   5  09:49:54  -7.27  -4.69  -266.937167    2             
iter:   6  09:50:57  -7.82  -4.81  -266.937174    2             

Converged after 6 iterations.

Dipole moment: (30.736918, 12.030909, 0.079957) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.914529
Potential:     +464.521526
External:        +0.000000
XC:            -122.179538
Entropy (-ST):   -0.552766
Local:          +10.911750
--------------------------
Free energy:   -267.213557
Extrapolated:  -266.937174

Fermi level: -2.25568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49548    0.22917
  0   295     -2.46841    0.22338
  0   296     -2.44287    0.21667
  0   297     -2.29388    0.14859

  1   294     -2.55559    0.23813
  1   295     -2.53810    0.23599
  1   296     -2.49406    0.22890
  1   297     -2.38910    0.19788


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00127    0.04286
  1 Cu    0.00286    0.00167    0.04198
  2 Cu    0.00058   -0.00182    0.04308
  3 Cu    0.00148    0.00282    0.04452
  4 Cu    0.00638    0.00101   -0.02276
  5 Cu    0.00386    0.00962   -0.01090
  6 Cu    0.00073   -0.00200   -0.02199
  7 Cu    0.00038    0.00358   -0.00084
  8 Cu   -0.00111   -0.00228   -0.00119
  9 Cu   -0.00019   -0.00145   -0.00242
 10 Cu    0.00012   -0.00198   -0.00157
 11 Cu    0.00063   -0.00120   -0.00257
 12 Cu   -0.00057   -0.00363   -0.00072
 13 Cu    0.00283   -0.00605   -0.00950
 14 Cu   -0.00010   -0.00106   -0.00839
 15 Cu    0.00011   -0.00348   -0.00486
 16 Cu    0.00088    0.00076    0.04496
 17 Cu    0.00246   -0.00006    0.03811
 18 Cu    0.00036    0.00279    0.04096
 19 Cu   -0.00138    0.00102    0.04267
 20 Cu    0.00002   -0.00350    0.00047
 21 Cu    0.00669    0.00921   -0.00505
 22 Cu   -0.00621    0.01163   -0.00733
 23 Cu   -0.00001    0.00108   -0.00330
 24 Cu    0.00028   -0.00106    0.00090
 25 Cu    0.00018   -0.00102    0.00002
 26 Cu   -0.00001   -0.00208    0.00100
 27 Cu    0.00028   -0.00326    0.00067
 28 Cu    0.00078   -0.00385    0.00245
 29 Cu   -0.00035   -0.00196    0.00025
 30 Cu    0.00025    0.00111    0.04588
 31 Cu   -0.00286    0.00180    0.04243
 32 Cu   -0.00000    0.00361    0.00217
 33 Cu   -0.00386    0.00073   -0.03657
 34 Cu    0.00183   -0.00280   -0.00259
 35 Cu   -0.00019   -0.00115   -0.00087
 36 Cu    0.00095   -0.00300   -0.00365
 37 Cu    0.00051   -0.00283    0.00101
 38 Cu    0.00024    0.00449    0.03940
 39 Cu   -0.00004    0.00045    0.04566
 40 Cu   -0.00489    0.00839   -0.01095
 41 Cu    0.00837    0.00897   -0.01328
 42 Cu    0.00273    0.00818   -0.02285
 43 Cu   -0.00029   -0.00075   -0.00028
 44 Cu   -0.00002   -0.00088    0.00092
 45 Cu    0.00034   -0.00200    0.00280
 46 Cu    0.00004   -0.00167    0.00025
 47 Cu   -0.00007   -0.00269    0.00233
 48 H    -0.01758    0.00227   -0.00037
 49 H    -0.01508   -0.00557   -0.01225
 50 H     0.00593   -0.00648   -0.02260
 51 H    -0.00772    0.01577    0.01246
 52 H     0.01687    0.04406    0.07481
 53 H    -0.02055    0.00286   -0.03969
 54 H     0.00197   -0.01409   -0.06175
 55 H    -0.00822   -0.01141   -0.01551
 56 H     0.01867   -0.04088    0.07867
 57 H    -0.00183    0.00629   -0.04051
 58 H     0.00067    0.00587   -0.00200
 59 H    -0.00173    0.01973   -0.00010
 60 H     0.00174    0.01746   -0.00472
 61 H     0.00271    0.00979   -0.00159
 62 H     0.00393    0.01522   -0.00053
 63 H    -0.00222    0.01350    0.00506
 64 H     0.00679    0.00614    0.00157
 65 O    -0.03124    0.00039   -0.00743
 66 O    -0.01008    0.01847    0.05121
 67 O    -0.00311    0.01858    0.00579
 68 O    -0.00167   -0.00802    0.01302
 69 O     0.00858    0.00125   -0.00151
 70 O     0.00339    0.03232    0.00415
 71 O    -0.03028    0.01175   -0.04635
 72 O    -0.01006    0.01127   -0.00793

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165904    1.488514   14.199810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448061    3.709045   14.190763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736489    1.488763   14.202493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023922    3.709064   14.197361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307111    4.452164   16.310871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020032    2.235114   16.326804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735069    4.456235   16.274881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452561    2.233899   16.310849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734190    5.941011   14.196315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022473    8.165904   14.201759    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305405    5.936306   14.206094    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588013    8.164854   14.201749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594362    6.683627   16.305723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305465    8.915408   16.315135    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019206    6.686798   16.299438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303075    1.486324   14.203110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588340    3.710070   14.195218    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163285    4.456281   16.284930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590257    2.231293   16.306238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165276    5.939983   14.196419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449887    8.165945   14.196356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734855    8.911431   16.299750    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447662    6.686302   16.302413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165146    8.912297   16.296921    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167650    1.277624   20.069569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119448    2.143569   18.985459    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864011    2.124043   20.679162    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832914    4.143247   19.690762    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956184    3.834571   18.591787    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630878    3.607597   19.983751    ( 0.0000,  0.0000,  0.0000)
  54 H      0.919661    4.684513   18.876110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437420    1.271809   20.636991    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415469    2.941893   20.404932    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399157    5.910493   20.726194    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696653    6.620187   20.935033    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804113    8.838101   20.051795    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992424    8.887103   19.001638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628488    7.973882   20.406408    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998478    8.627004   18.980977    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623155    5.658163   20.263516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515057    7.213558   20.513846    ( 0.0000,  0.0000,  0.0000)
  65 O      7.310841    2.134814   19.968035    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841441    4.021352   19.576060    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095484    8.814318   19.956349    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870773    2.160432   20.996860    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.016053    6.756600   21.052469    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825561    8.875573   19.986060    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147180    4.459511   19.821595    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976563    6.389196   20.832242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:00  -5.69   +inf  -266.937148    2             
iter:   2  09:56:03  -7.00  -4.36  -266.937143    2             
iter:   3  09:57:06  -7.29  -4.40  -266.937098    2             
iter:   4  09:58:09  -6.35  -4.45  -266.937079    2             
iter:   5  09:59:12  -7.14  -4.56  -266.937049    2             
iter:   6  10:00:15  -7.46  -4.76  -266.937053    2             

Converged after 6 iterations.

Dipole moment: (30.730554, 12.106343, 0.080120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.847931
Potential:     +464.464384
External:        +0.000000
XC:            -122.188776
Entropy (-ST):   -0.552777
Local:          +10.911659
--------------------------
Free energy:   -267.213441
Extrapolated:  -266.937053

Fermi level: -2.25578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49558    0.22917
  0   295     -2.46851    0.22338
  0   296     -2.44294    0.21666
  0   297     -2.29400    0.14860

  1   294     -2.55568    0.23813
  1   295     -2.53821    0.23599
  1   296     -2.49416    0.22889
  1   297     -2.38910    0.19784


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00100    0.04250
  1 Cu    0.00284    0.00063    0.04155
  2 Cu    0.00060   -0.00155    0.04273
  3 Cu    0.00152    0.00178    0.04411
  4 Cu    0.00644   -0.00011   -0.02369
  5 Cu    0.00388    0.00930   -0.01166
  6 Cu    0.00067   -0.00311   -0.02293
  7 Cu    0.00036    0.00328   -0.00156
  8 Cu   -0.00113   -0.00331   -0.00171
  9 Cu   -0.00003   -0.00231   -0.00298
 10 Cu    0.00027   -0.00301   -0.00207
 11 Cu    0.00065   -0.00207   -0.00309
 12 Cu   -0.00059   -0.00395   -0.00261
 13 Cu    0.00289   -0.00779   -0.01048
 14 Cu    0.00011   -0.00132   -0.01099
 15 Cu    0.00028   -0.00539   -0.00604
 16 Cu    0.00085    0.00050    0.04444
 17 Cu    0.00245    0.00091    0.03766
 18 Cu    0.00038    0.00253    0.04044
 19 Cu   -0.00139    0.00198    0.04220
 20 Cu   -0.00002   -0.00232   -0.00020
 21 Cu    0.00672    0.00964   -0.00595
 22 Cu   -0.00629    0.01209   -0.00821
 23 Cu    0.00015    0.00206   -0.00383
 24 Cu    0.00032   -0.00021    0.00046
 25 Cu    0.00011   -0.00007   -0.00051
 26 Cu   -0.00011   -0.00123    0.00046
 27 Cu    0.00018   -0.00180   -0.00055
 28 Cu    0.00066   -0.00368    0.00255
 29 Cu   -0.00024   -0.00035   -0.00094
 30 Cu    0.00022    0.00138    0.04554
 31 Cu   -0.00288    0.00076    0.04199
 32 Cu   -0.00004    0.00327    0.00145
 33 Cu   -0.00390   -0.00041   -0.03756
 34 Cu    0.00176   -0.00383   -0.00311
 35 Cu   -0.00035   -0.00202   -0.00146
 36 Cu    0.00079   -0.00321   -0.00645
 37 Cu    0.00039   -0.00447    0.00009
 38 Cu    0.00025    0.00422    0.03887
 39 Cu   -0.00001    0.00144    0.04518
 40 Cu   -0.00492    0.00962   -0.01171
 41 Cu    0.00840    0.01019   -0.01408
 42 Cu    0.00273    0.00861   -0.02386
 43 Cu   -0.00033    0.00026   -0.00090
 44 Cu    0.00008   -0.00001    0.00043
 45 Cu    0.00045   -0.00171    0.00325
 46 Cu    0.00007   -0.00002   -0.00104
 47 Cu    0.00002   -0.00244    0.00258
 48 H    -0.01843    0.00326   -0.00081
 49 H    -0.01522   -0.00612   -0.01327
 50 H     0.00457   -0.00596   -0.02261
 51 H    -0.00748    0.01422    0.01359
 52 H     0.01648    0.04406    0.07768
 53 H    -0.01949    0.00454   -0.03832
 54 H     0.00199   -0.01353   -0.06041
 55 H    -0.00713   -0.00895   -0.01468
 56 H     0.01719   -0.03843    0.07724
 57 H     0.00076    0.00026   -0.04234
 58 H     0.00822    0.00610   -0.00120
 59 H    -0.00215    0.01961    0.00000
 60 H     0.00175    0.01739   -0.00557
 61 H     0.00301    0.00992   -0.00154
 62 H     0.00395    0.01550    0.00048
 63 H    -0.02921   -0.04307   -0.03936
 64 H     0.03291   -0.04116    0.01994
 65 O    -0.03062   -0.00291   -0.00484
 66 O    -0.00987    0.01702    0.05084
 67 O    -0.00399    0.01989    0.00569
 68 O    -0.00059   -0.01389    0.01379
 69 O    -0.00393    0.00790    0.00098
 70 O     0.00522    0.03219    0.00635
 71 O    -0.03237    0.01046   -0.04469
 72 O    -0.00882    0.12392    0.02025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165877    1.488576   14.199791    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448020    3.709086   14.190681    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736459    1.488829   14.202481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023915    3.709106   14.197295    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307059    4.452239   16.310714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019981    2.235172   16.326759    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735041    4.456314   16.274582    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452524    2.233943   16.310744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734155    5.941059   14.196245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022446    8.165952   14.201723    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305389    5.936342   14.206071    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587986    8.164893   14.201730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594310    6.683752   16.305635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305402    8.915500   16.315121    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019165    6.686927   16.299322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303045    1.486382   14.203090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588311    3.710121   14.195162    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163232    4.456362   16.284659    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590188    2.231335   16.306126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165246    5.940029   14.196379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449856    8.165998   14.196332    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734825    8.911519   16.299729    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447627    6.686427   16.302269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165094    8.912386   16.296869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167860    1.277543   20.069708    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119348    2.142956   18.985422    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863880    2.124179   20.679255    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833095    4.143519   19.689190    ( 0.0000,  0.0000,  0.0000)
  52 H      3.956896    3.834327   18.590944    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631222    3.607230   19.981909    ( 0.0000,  0.0000,  0.0000)
  54 H      0.920334    4.684115   18.874293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437360    1.271882   20.636997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415307    2.941981   20.404111    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399251    5.910083   20.724979    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696712    6.619415   20.935088    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804218    8.837480   20.051804    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992704    8.886649   19.001762    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628461    7.973209   20.406492    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998457    8.626325   18.981046    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623425    5.658141   20.263375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515264    7.213357   20.513925    ( 0.0000,  0.0000,  0.0000)
  65 O      7.311070    2.134754   19.967949    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841563    4.021159   19.575096    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095513    8.813677   19.956466    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870462    2.160788   20.996518    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015889    6.755852   21.052390    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825747    8.875190   19.986256    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147279    4.459441   19.820047    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976475    6.389009   20.832278    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:08  -5.58   +inf  -266.937579    2             
iter:   2  10:03:11  -5.89  -3.87  -266.937242    2             
iter:   3  10:04:14  -6.70  -4.02  -266.937102    2             
iter:   4  10:05:17  -6.70  -4.39  -266.937033    2             
iter:   5  10:06:20  -7.47  -4.68  -266.937022    2             

Converged after 5 iterations.

Dipole moment: (30.730828, 12.186602, 0.080270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.761536
Potential:     +464.393204
External:        +0.000000
XC:            -122.197917
Entropy (-ST):   -0.552777
Local:          +10.905616
--------------------------
Free energy:   -267.213411
Extrapolated:  -266.937022

Fermi level: -2.25595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49573    0.22917
  0   295     -2.46866    0.22338
  0   296     -2.44306    0.21665
  0   297     -2.29415    0.14859

  1   294     -2.55583    0.23813
  1   295     -2.53839    0.23600
  1   296     -2.49430    0.22889
  1   297     -2.38912    0.19778


No gap

Forces in eV/Ang:
  0 Cu    0.00046   -0.00097    0.04194
  1 Cu    0.00284    0.00048    0.04093
  2 Cu    0.00062   -0.00153    0.04214
  3 Cu    0.00150    0.00162    0.04345
  4 Cu    0.00639   -0.00012   -0.02421
  5 Cu    0.00384    0.00940   -0.01239
  6 Cu    0.00069   -0.00313   -0.02345
  7 Cu    0.00032    0.00335   -0.00229
  8 Cu   -0.00106   -0.00349   -0.00257
  9 Cu    0.00020   -0.00252   -0.00379
 10 Cu    0.00034   -0.00319   -0.00291
 11 Cu    0.00064   -0.00227   -0.00366
 12 Cu   -0.00063   -0.00394   -0.00062
 13 Cu    0.00342   -0.00750   -0.01168
 14 Cu    0.00052   -0.00105   -0.00833
 15 Cu    0.00011   -0.00509   -0.00655
 16 Cu    0.00088    0.00044    0.04365
 17 Cu    0.00248    0.00109    0.03694
 18 Cu    0.00035    0.00246    0.03964
 19 Cu   -0.00140    0.00215    0.04148
 20 Cu   -0.00003   -0.00217   -0.00094
 21 Cu    0.00669    0.00962   -0.00635
 22 Cu   -0.00625    0.01206   -0.00858
 23 Cu    0.00032    0.00187   -0.00443
 24 Cu    0.00036   -0.00030   -0.00011
 25 Cu    0.00002   -0.00031   -0.00126
 26 Cu   -0.00002   -0.00114   -0.00023
 27 Cu    0.00022   -0.00282   -0.00035
 28 Cu    0.00103   -0.00393    0.00012
 29 Cu   -0.00014   -0.00186   -0.00058
 30 Cu    0.00025    0.00142    0.04499
 31 Cu   -0.00285    0.00061    0.04135
 32 Cu   -0.00003    0.00333    0.00071
 33 Cu   -0.00392   -0.00043   -0.03807
 34 Cu    0.00191   -0.00400   -0.00389
 35 Cu   -0.00032   -0.00238   -0.00232
 36 Cu    0.00078   -0.00362   -0.00373
 37 Cu    0.00059   -0.00392   -0.00003
 38 Cu    0.00025    0.00415    0.03806
 39 Cu   -0.00003    0.00161    0.04450
 40 Cu   -0.00490    0.00981   -0.01244
 41 Cu    0.00833    0.01038   -0.01488
 42 Cu    0.00267    0.00860   -0.02429
 43 Cu   -0.00013    0.00012   -0.00186
 44 Cu    0.00022   -0.00003   -0.00036
 45 Cu    0.00029   -0.00208    0.00091
 46 Cu    0.00029   -0.00080   -0.00048
 47 Cu    0.00026   -0.00281    0.00083
 48 H    -0.01910    0.00534   -0.00108
 49 H    -0.01553   -0.00744   -0.01312
 50 H     0.00097   -0.00370   -0.02204
 51 H    -0.01006    0.01493    0.01061
 52 H     0.01772    0.04391    0.07462
 53 H    -0.01585    0.00610   -0.04360
 54 H     0.00520   -0.01657   -0.06379
 55 H    -0.00716   -0.00596   -0.01426
 56 H     0.01611   -0.03599    0.07434
 57 H    -0.00032    0.00041   -0.04616
 58 H     0.01187    0.00337   -0.00085
 59 H    -0.00053    0.01719    0.00057
 60 H     0.00212    0.01517   -0.00236
 61 H     0.00381    0.00761   -0.00162
 62 H     0.00457    0.01314    0.00318
 63 H    -0.03040   -0.04752   -0.04359
 64 H     0.03030   -0.03882    0.01786
 65 O    -0.02908   -0.00727   -0.00421
 66 O    -0.00674    0.02526    0.05289
 67 O     0.00448    0.01146    0.00120
 68 O     0.00684   -0.02067    0.01304
 69 O    -0.00880    0.00632   -0.00842
 70 O     0.00346    0.02097    0.00181
 71 O    -0.01293   -0.01217   -0.05269
 72 O    -0.00270    0.11410    0.01768

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165843    1.488631   14.199747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447978    3.709122   14.190559    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736428    1.488888   14.202447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023907    3.709143   14.197193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306998    4.452324   16.310526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019924    2.235226   16.326683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735008    4.456405   16.274233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452478    2.233983   16.310602    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734120    5.941130   14.196139    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022415    8.166020   14.201669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305366    5.936399   14.206021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587950    8.164951   14.201691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594249    6.683902   16.305516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305328    8.915605   16.315081    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019117    6.687083   16.299173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303007    1.486432   14.203044    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588272    3.710168   14.195069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163167    4.456453   16.284330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590110    2.231376   16.305986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165210    5.940099   14.196307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449823    8.166073   14.196287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734787    8.911621   16.299683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447584    6.686582   16.302091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165035    8.912489   16.296792    ( 0.0000,  0.0000,  0.0000)
  48 H      0.168105    1.277459   20.069860    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119225    2.142194   18.985366    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863678    2.124366   20.679358    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833322    4.143797   19.687314    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957757    3.834042   18.589997    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631686    3.606825   19.979715    ( 0.0000,  0.0000,  0.0000)
  54 H      0.921180    4.683643   18.872105    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437309    1.272004   20.637011    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415098    2.942122   20.403115    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399389    5.909509   20.723467    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696888    6.618488   20.935167    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804343    8.836704   20.051826    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993045    8.886080   19.001911    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628437    7.972381   20.406592    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998434    8.625486   18.981159    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623425    5.657403   20.262654    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515839    7.212516   20.514250    ( 0.0000,  0.0000,  0.0000)
  65 O      7.311334    2.134601   19.967883    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841718    4.020984   19.573945    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095599    8.812873   19.956585    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870136    2.161117   20.996110    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015861    6.755033   21.052247    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825993    8.874674   19.986510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147557    4.459146   19.818131    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976382    6.389997   20.832536    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:16  -5.15   +inf  -266.939630    2             
iter:   2  10:10:19  -5.10  -3.52  -266.938451    2             
iter:   3  10:11:22  -5.99  -3.63  -266.937183    2             
iter:   4  10:12:25  -6.17  -4.29  -266.937094    2             
iter:   5  10:13:28  -6.94  -4.48  -266.937056    2             
iter:   6  10:14:31  -7.17  -4.40  -266.937059    2             
iter:   7  10:15:34  -7.04  -4.71  -266.937076    2             
iter:   8  10:16:37  -8.11  -4.97  -266.937086    2             

Converged after 8 iterations.

Dipole moment: (30.743444, 12.293282, 0.078348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.945674
Potential:     +464.554109
External:        +0.000000
XC:            -122.179959
Entropy (-ST):   -0.552717
Local:          +10.910797
--------------------------
Free energy:   -267.213445
Extrapolated:  -266.937086

Fermi level: -2.25719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49682    0.22914
  0   295     -2.46987    0.22337
  0   296     -2.44422    0.21662
  0   297     -2.29533    0.14855

  1   294     -2.55706    0.23813
  1   295     -2.53974    0.23601
  1   296     -2.49554    0.22889
  1   297     -2.39029    0.19775


No gap

Forces in eV/Ang:
  0 Cu    0.00055   -0.00122    0.04186
  1 Cu    0.00293    0.00134    0.04082
  2 Cu    0.00053   -0.00174    0.04201
  3 Cu    0.00146    0.00257    0.04341
  4 Cu    0.00630    0.00078   -0.02313
  5 Cu    0.00379    0.00974   -0.01115
  6 Cu    0.00078   -0.00229   -0.02251
  7 Cu    0.00031    0.00368   -0.00123
  8 Cu   -0.00125   -0.00275   -0.00095
  9 Cu    0.00005   -0.00188   -0.00237
 10 Cu    0.00023   -0.00251   -0.00131
 11 Cu    0.00043   -0.00172   -0.00228
 12 Cu   -0.00076   -0.00360    0.00263
 13 Cu    0.00325   -0.00582   -0.00875
 14 Cu    0.00004   -0.00064   -0.00573
 15 Cu   -0.00023   -0.00331   -0.00428
 16 Cu    0.00091    0.00065    0.04360
 17 Cu    0.00243    0.00026    0.03685
 18 Cu    0.00037    0.00272    0.03968
 19 Cu   -0.00136    0.00136    0.04143
 20 Cu   -0.00007   -0.00306    0.00011
 21 Cu    0.00662    0.00944   -0.00543
 22 Cu   -0.00618    0.01178   -0.00762
 23 Cu    0.00005    0.00142   -0.00319
 24 Cu    0.00021   -0.00060    0.00147
 25 Cu   -0.00001   -0.00069   -0.00003
 26 Cu    0.00001   -0.00137    0.00146
 27 Cu    0.00035   -0.00382    0.00244
 28 Cu    0.00116   -0.00373    0.00280
 29 Cu   -0.00040   -0.00301    0.00260
 30 Cu    0.00025    0.00117    0.04487
 31 Cu   -0.00291    0.00150    0.04127
 32 Cu   -0.00004    0.00372    0.00188
 33 Cu   -0.00399    0.00049   -0.03692
 34 Cu    0.00197   -0.00334   -0.00215
 35 Cu   -0.00020   -0.00192   -0.00087
 36 Cu    0.00105   -0.00318   -0.00157
 37 Cu    0.00069   -0.00251    0.00279
 38 Cu    0.00020    0.00438    0.03807
 39 Cu   -0.00002    0.00078    0.04446
 40 Cu   -0.00484    0.00887   -0.01125
 41 Cu    0.00824    0.00947   -0.01378
 42 Cu    0.00260    0.00840   -0.02319
 43 Cu   -0.00006   -0.00034   -0.00058
 44 Cu    0.00011   -0.00037    0.00127
 45 Cu    0.00014   -0.00196    0.00396
 46 Cu    0.00009   -0.00232    0.00222
 47 Cu   -0.00007   -0.00261    0.00357
 48 H    -0.01953    0.00392   -0.00103
 49 H    -0.01468   -0.00592   -0.01049
 50 H     0.00087   -0.00390   -0.02228
 51 H    -0.01442    0.01305    0.01720
 52 H     0.01743    0.04402    0.07167
 53 H    -0.01960    0.00589   -0.03542
 54 H     0.00167   -0.01294   -0.05678
 55 H    -0.00893   -0.00883   -0.01580
 56 H     0.01708   -0.03813    0.07860
 57 H    -0.00451    0.00957   -0.03738
 58 H     0.00537    0.00750   -0.00164
 59 H     0.00389    0.02066    0.00031
 60 H    -0.00004    0.01754    0.00332
 61 H     0.00330    0.01117   -0.00137
 62 H     0.00465    0.01643    0.00431
 63 H    -0.00565    0.00845    0.00068
 64 H    -0.00459    0.02305   -0.00609
 65 O    -0.03156   -0.00305   -0.00925
 66 O     0.00164    0.02659    0.06392
 67 O    -0.00352    0.01662   -0.00023
 68 O     0.00356   -0.01107    0.01384
 69 O     0.00741   -0.00821   -0.00505
 70 O    -0.00679    0.04154   -0.00932
 71 O    -0.03348    0.01378   -0.04450
 72 O     0.00684   -0.01584    0.00234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165798    1.488690   14.199696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447934    3.709164   14.190406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736395    1.488952   14.202408    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023893    3.709183   14.197064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306924    4.452434   16.310348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019853    2.235310   16.326622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734959    4.456524   16.273863    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452413    2.234049   16.310450    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734080    5.941227   14.196007    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022375    8.166111   14.201614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305332    5.936477   14.205954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587902    8.165032   14.201651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594179    6.684075   16.305400    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305240    8.915738   16.315045    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019055    6.687262   16.299029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302958    1.486484   14.202995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588218    3.710217   14.194951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163090    4.456568   16.283955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590018    2.231443   16.305850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165167    5.940197   14.196209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449785    8.166174   14.196239    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734736    8.911749   16.299649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447528    6.686757   16.301907    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164961    8.912619   16.296722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.168411    1.277341   20.070032    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119097    2.141252   18.985336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863377    2.124621   20.679492    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833556    4.144034   19.685105    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958814    3.833662   18.588786    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632276    3.606357   19.977196    ( 0.0000,  0.0000,  0.0000)
  54 H      0.922208    4.683139   18.869565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437253    1.272151   20.637025    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414825    2.942334   20.401874    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399525    5.908847   20.721718    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697113    6.617405   20.935269    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804567    8.835748   20.051862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993437    8.885373   19.002190    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628406    7.971383   20.406720    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998406    8.624462   18.981350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623468    5.656587   20.261862    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516348    7.211795   20.514521    ( 0.0000,  0.0000,  0.0000)
  65 O      7.311634    2.134390   19.967768    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842063    4.020832   19.572661    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095633    8.811908   19.956680    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869734    2.161577   20.995614    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015759    6.753870   21.052076    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826156    8.874281   19.986665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147775    4.458959   19.815872    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976438    6.390457   20.832847    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:34  -5.34   +inf  -266.937029    3             
iter:   2  10:19:37  -6.42  -4.06  -266.936995    2             
iter:   3  10:20:40  -6.94  -4.17  -266.936893    2             
iter:   4  10:21:43  -6.38  -4.28  -266.936879    3             
iter:   5  10:22:47  -6.92  -4.45  -266.936898    2             
iter:   6  10:23:49  -7.17  -4.72  -266.936878    2             
iter:   7  10:24:52  -7.02  -4.85  -266.936859    2             
iter:   8  10:25:55  -7.85  -4.92  -266.936847    2             

Converged after 8 iterations.

Dipole moment: (30.752837, 12.401770, 0.077852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.825904
Potential:     +464.447248
External:        +0.000000
XC:            -122.193103
Entropy (-ST):   -0.552747
Local:          +10.911286
--------------------------
Free energy:   -267.213221
Extrapolated:  -266.936847

Fermi level: -2.25752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49717    0.22914
  0   295     -2.47022    0.22338
  0   296     -2.44453    0.21662
  0   297     -2.29569    0.14857

  1   294     -2.55740    0.23813
  1   295     -2.54006    0.23601
  1   296     -2.49587    0.22889
  1   297     -2.39053    0.19771


No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00096    0.04290
  1 Cu    0.00271    0.00077    0.04212
  2 Cu    0.00071   -0.00155    0.04314
  3 Cu    0.00152    0.00189    0.04464
  4 Cu    0.00639    0.00015   -0.02527
  5 Cu    0.00381    0.00969   -0.01304
  6 Cu    0.00061   -0.00278   -0.02438
  7 Cu    0.00018    0.00367   -0.00280
  8 Cu   -0.00113   -0.00287   -0.00293
  9 Cu    0.00025   -0.00213   -0.00326
 10 Cu    0.00032   -0.00258   -0.00339
 11 Cu    0.00058   -0.00181   -0.00335
 12 Cu   -0.00047   -0.00360    0.00250
 13 Cu    0.00293   -0.00437   -0.00975
 14 Cu   -0.00046   -0.00076   -0.00467
 15 Cu   -0.00037   -0.00166   -0.00434
 16 Cu    0.00087    0.00050    0.04513
 17 Cu    0.00260    0.00082    0.03826
 18 Cu    0.00023    0.00246    0.04104
 19 Cu   -0.00149    0.00187    0.04275
 20 Cu    0.00004   -0.00250   -0.00139
 21 Cu    0.00680    0.00958   -0.00733
 22 Cu   -0.00638    0.01212   -0.00951
 23 Cu    0.00036    0.00151   -0.00419
 24 Cu    0.00034   -0.00059   -0.00068
 25 Cu    0.00007   -0.00067   -0.00125
 26 Cu   -0.00007   -0.00151   -0.00075
 27 Cu    0.00076   -0.00552    0.00182
 28 Cu    0.00134   -0.00396    0.00111
 29 Cu   -0.00053   -0.00451    0.00213
 30 Cu    0.00028    0.00143    0.04598
 31 Cu   -0.00274    0.00088    0.04255
 32 Cu   -0.00001    0.00350    0.00020
 33 Cu   -0.00399   -0.00012   -0.03920
 34 Cu    0.00181   -0.00335   -0.00438
 35 Cu   -0.00054   -0.00190   -0.00191
 36 Cu    0.00130   -0.00323   -0.00086
 37 Cu    0.00130   -0.00095    0.00209
 38 Cu    0.00038    0.00419    0.03943
 39 Cu   -0.00006    0.00127    0.04569
 40 Cu   -0.00503    0.00959   -0.01314
 41 Cu    0.00823    0.01028   -0.01565
 42 Cu    0.00255    0.00859   -0.02557
 43 Cu   -0.00040   -0.00012   -0.00170
 44 Cu    0.00010   -0.00024   -0.00074
 45 Cu   -0.00032   -0.00204    0.00191
 46 Cu   -0.00015   -0.00389    0.00229
 47 Cu    0.00029   -0.00269    0.00209
 48 H    -0.01995    0.00308   -0.00093
 49 H    -0.01459   -0.00593   -0.01067
 50 H     0.00072   -0.00356   -0.02243
 51 H    -0.01442    0.01185    0.01917
 52 H     0.01758    0.04459    0.07168
 53 H    -0.02004    0.00627   -0.03408
 54 H     0.00055   -0.01247   -0.05729
 55 H    -0.01014   -0.00929   -0.01658
 56 H     0.01748   -0.03933    0.08017
 57 H    -0.00658    0.01244   -0.03504
 58 H    -0.00082    0.00877   -0.00227
 59 H     0.00296    0.02147    0.00065
 60 H     0.00021    0.01767    0.00082
 61 H     0.00321    0.01279   -0.00147
 62 H     0.00431    0.01620    0.00201
 63 H     0.01681    0.05732    0.03872
 64 H    -0.02675    0.06322   -0.02135
 65 O    -0.03111   -0.00351   -0.00844
 66 O     0.00018    0.02830    0.06691
 67 O    -0.00443    0.01498    0.00363
 68 O     0.00349   -0.01167    0.01461
 69 O     0.01641   -0.00978   -0.00548
 70 O    -0.00639    0.04242   -0.00588
 71 O    -0.03061    0.01396   -0.03954
 72 O     0.00535   -0.10742   -0.02216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165742    1.488754   14.199601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447889    3.709208   14.190203    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736361    1.489020   14.202328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023875    3.709227   14.196887    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306841    4.452569   16.310179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019760    2.235452   16.326563    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734884    4.456669   16.273492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452323    2.234174   16.310287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734041    5.941351   14.195831    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022329    8.166227   14.201520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305288    5.936579   14.205847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587840    8.165137   14.201571    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594105    6.684243   16.305274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305141    8.915896   16.314984    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018975    6.687438   16.298881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302893    1.486539   14.202904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588144    3.710270   14.194787    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163004    4.456710   16.283544    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589923    2.231566   16.305708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165110    5.940328   14.196065    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449741    8.166305   14.196151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734660    8.911903   16.299594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447452    6.686924   16.301717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164877    8.912777   16.296636    ( 0.0000,  0.0000,  0.0000)
  48 H      0.168780    1.277172   20.070228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118969    2.140117   18.985336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862966    2.124953   20.679659    ( 0.0000,  0.0000,  0.0000)
  51 H      2.833803    4.144202   19.682570    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960090    3.833182   18.587279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633001    3.605830   19.974357    ( 0.0000,  0.0000,  0.0000)
  54 H      0.923419    4.682614   18.866644    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437174    1.272314   20.637027    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414493    2.942606   20.400387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399622    5.908139   20.719759    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697284    6.616173   20.935384    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804883    8.834606   20.051921    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993888    8.884518   19.002569    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628364    7.970227   20.406875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998365    8.623228   18.981585    ( 0.0000,  0.0000,  0.0000)
  63 H      4.623954    5.656548   20.261666    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516392    7.211913   20.514463    ( 0.0000,  0.0000,  0.0000)
  65 O      7.311984    2.134109   19.967615    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842595    4.020729   19.571279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095593    8.810739   19.956819    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869252    2.162166   20.995035    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015418    6.752306   21.051867    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826235    8.874034   19.986773    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147984    4.458891   19.813338    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976632    6.388718   20.832785    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:56  -5.04   +inf  -266.938363    2             
iter:   2  10:28:59  -5.43  -3.66  -266.937498    2             
iter:   3  10:30:02  -6.28  -3.76  -266.936955    2             
iter:   4  10:31:06  -5.96  -4.28  -266.936824    2             
iter:   5  10:32:09  -6.39  -4.43  -266.936831    2             
iter:   6  10:33:12  -7.09  -4.48  -266.936797    2             
iter:   7  10:34:15  -6.62  -4.68  -266.936782    2             
iter:   8  10:35:18  -7.79  -4.82  -266.936790    2             

Converged after 8 iterations.

Dipole moment: (30.747784, 12.514083, 0.076879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.838207
Potential:     +464.461328
External:        +0.000000
XC:            -122.194088
Entropy (-ST):   -0.552708
Local:          +10.910531
--------------------------
Free energy:   -267.213145
Extrapolated:  -266.936790

Fermi level: -2.25843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49799    0.22912
  0   295     -2.47115    0.22338
  0   296     -2.44538    0.21660
  0   297     -2.29661    0.14858

  1   294     -2.55833    0.23813
  1   295     -2.54104    0.23602
  1   296     -2.49680    0.22889
  1   297     -2.39132    0.19767


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00115    0.04136
  1 Cu    0.00295    0.00110    0.04027
  2 Cu    0.00051   -0.00166    0.04148
  3 Cu    0.00147    0.00234    0.04290
  4 Cu    0.00629    0.00042   -0.02496
  5 Cu    0.00373    0.00983   -0.01250
  6 Cu    0.00076   -0.00263   -0.02432
  7 Cu    0.00022    0.00373   -0.00262
  8 Cu   -0.00123   -0.00272   -0.00028
  9 Cu    0.00019   -0.00185   -0.00106
 10 Cu    0.00017   -0.00249   -0.00068
 11 Cu    0.00036   -0.00161   -0.00060
 12 Cu   -0.00104   -0.00367    0.00018
 13 Cu    0.00323   -0.00542   -0.01023
 14 Cu    0.00023   -0.00087   -0.00611
 15 Cu    0.00013   -0.00303   -0.00567
 16 Cu    0.00092    0.00058    0.04304
 17 Cu    0.00241    0.00045    0.03635
 18 Cu    0.00038    0.00265    0.03907
 19 Cu   -0.00134    0.00155    0.04087
 20 Cu   -0.00009   -0.00268   -0.00118
 21 Cu    0.00669    0.00970   -0.00716
 22 Cu   -0.00629    0.01206   -0.00919
 23 Cu    0.00009    0.00119   -0.00170
 24 Cu    0.00026   -0.00083    0.00218
 25 Cu    0.00002   -0.00089    0.00116
 26 Cu    0.00017   -0.00148    0.00207
 27 Cu    0.00020   -0.00423    0.00043
 28 Cu    0.00125   -0.00412    0.00216
 29 Cu   -0.00041   -0.00335    0.00168
 30 Cu    0.00024    0.00123    0.04431
 31 Cu   -0.00293    0.00127    0.04078
 32 Cu   -0.00008    0.00371    0.00055
 33 Cu   -0.00413    0.00016   -0.03874
 34 Cu    0.00218   -0.00329   -0.00140
 35 Cu   -0.00019   -0.00196    0.00034
 36 Cu    0.00127   -0.00317   -0.00461
 37 Cu    0.00071   -0.00245    0.00074
 38 Cu    0.00019    0.00433    0.03751
 39 Cu   -0.00002    0.00095    0.04399
 40 Cu   -0.00494    0.00942   -0.01263
 41 Cu    0.00817    0.01004   -0.01532
 42 Cu    0.00246    0.00867   -0.02507
 43 Cu    0.00000   -0.00042    0.00037
 44 Cu    0.00003   -0.00055    0.00191
 45 Cu    0.00023   -0.00232    0.00232
 46 Cu    0.00040   -0.00278    0.00067
 47 Cu   -0.00002   -0.00270    0.00204
 48 H    -0.02061    0.00216   -0.00081
 49 H    -0.01511   -0.00678   -0.01270
 50 H     0.00142   -0.00314   -0.02274
 51 H    -0.00838    0.00997    0.02042
 52 H     0.01736    0.04599    0.08064
 53 H    -0.01951    0.00859   -0.03404
 54 H    -0.00034   -0.01245   -0.05779
 55 H    -0.01022   -0.00644   -0.01620
 56 H     0.01655   -0.03831    0.07988
 57 H    -0.00326    0.00269   -0.03831
 58 H     0.00211    0.00803   -0.00196
 59 H    -0.00413    0.02196    0.00118
 60 H     0.00143    0.01764   -0.00747
 61 H     0.00272    0.01278   -0.00081
 62 H     0.00362    0.01564   -0.00020
 63 H    -0.00125    0.01927    0.00865
 64 H     0.00358    0.00920    0.00018
 65 O    -0.02985   -0.00438   -0.00560
 66 O    -0.00828    0.02299    0.05919
 67 O    -0.00459    0.01581    0.00718
 68 O     0.00166   -0.01703    0.01604
 69 O     0.00762    0.00356    0.00035
 70 O     0.00273    0.03729    0.00457
 71 O    -0.03058    0.01155   -0.03303
 72 O    -0.00667   -0.00014   -0.01008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165669    1.488827   14.199511    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447843    3.709262   14.189988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736321    1.489097   14.202258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023844    3.709278   14.196712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306732    4.452739   16.309968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019642    2.235649   16.326499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734789    4.456847   16.273092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452211    2.234346   16.310079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733996    5.941505   14.195654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022272    8.166370   14.201443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305228    5.936708   14.205743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587763    8.165275   14.201504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594012    6.684435   16.305105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305021    8.916085   16.314916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018874    6.687638   16.298719    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302814    1.486601   14.202827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588049    3.710326   14.194614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162904    4.456888   16.283000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589807    2.231729   16.305526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165045    5.940496   14.195907    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449688    8.166470   14.196074    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734565    8.912086   16.299517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447362    6.687107   16.301482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164772    8.912970   16.296525    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169221    1.276910   20.070457    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118834    2.138710   18.985331    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862434    2.125390   20.679868    ( 0.0000,  0.0000,  0.0000)
  51 H      2.834221    4.144223   19.679634    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961655    3.832589   18.585569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633929    3.605275   19.971112    ( 0.0000,  0.0000,  0.0000)
  54 H      0.924853    4.682065   18.863231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437071    1.272560   20.637028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414063    2.942989   20.398551    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399749    5.907135   20.717460    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697449    6.614722   20.935524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805155    8.833225   20.052023    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994445    8.883462   19.002884    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628297    7.968857   20.407085    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998290    8.621700   18.981827    ( 0.0000,  0.0000,  0.0000)
  63 H      4.624610    5.656645   20.261559    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516529    7.211875   20.514471    ( 0.0000,  0.0000,  0.0000)
  65 O      7.312442    2.133714   19.967482    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843187    4.020561   19.569575    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095452    8.809314   19.957099    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868627    2.162798   20.994383    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014966    6.750520   21.051746    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826415    8.873853   19.987066    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148195    4.458922   19.810610    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976730    6.386565   20.832507    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:14  -5.02   +inf  -266.936746    3             
iter:   2  10:38:17  -6.32  -3.99  -266.936527    3             
iter:   3  10:39:20  -6.59  -4.15  -266.936509    2             
iter:   4  10:40:23  -6.45  -4.16  -266.936405    2             
iter:   5  10:41:26  -6.68  -4.27  -266.936404    2             
iter:   6  10:42:29  -7.00  -4.46  -266.936387    2             
iter:   7  10:43:32  -6.89  -4.68  -266.936401    2             
iter:   8  10:44:35  -7.94  -4.83  -266.936411    2             

Converged after 8 iterations.

Dipole moment: (30.740416, 12.642200, 0.074494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.914365
Potential:     +464.531336
External:        +0.000000
XC:            -122.188371
Entropy (-ST):   -0.552655
Local:          +10.911317
--------------------------
Free energy:   -267.212738
Extrapolated:  -266.936411

Fermi level: -2.25935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49883    0.22911
  0   295     -2.47204    0.22337
  0   296     -2.44620    0.21657
  0   297     -2.29749    0.14856

  1   294     -2.55922    0.23813
  1   295     -2.54198    0.23602
  1   296     -2.49770    0.22889
  1   297     -2.39226    0.19767


No gap

Forces in eV/Ang:
  0 Cu    0.00034   -0.00094    0.04505
  1 Cu    0.00271    0.00079    0.04411
  2 Cu    0.00071   -0.00154    0.04521
  3 Cu    0.00153    0.00195    0.04661
  4 Cu    0.00635   -0.00005   -0.02512
  5 Cu    0.00373    0.00987   -0.01249
  6 Cu    0.00058   -0.00295   -0.02423
  7 Cu    0.00010    0.00378   -0.00233
  8 Cu   -0.00109   -0.00258   -0.00163
  9 Cu    0.00035   -0.00183   -0.00150
 10 Cu    0.00018   -0.00229   -0.00207
 11 Cu    0.00040   -0.00143   -0.00092
 12 Cu   -0.00064   -0.00356    0.00406
 13 Cu    0.00314   -0.00405   -0.00791
 14 Cu   -0.00018   -0.00077   -0.00224
 15 Cu   -0.00013   -0.00129   -0.00211
 16 Cu    0.00090    0.00050    0.04700
 17 Cu    0.00261    0.00081    0.04023
 18 Cu    0.00021    0.00246    0.04290
 19 Cu   -0.00149    0.00186    0.04471
 20 Cu   -0.00000   -0.00228   -0.00081
 21 Cu    0.00683    0.00977   -0.00706
 22 Cu   -0.00649    0.01228   -0.00915
 23 Cu    0.00030    0.00096   -0.00215
 24 Cu    0.00029   -0.00112    0.00063
 25 Cu    0.00009   -0.00114    0.00053
 26 Cu    0.00017   -0.00186    0.00050
 27 Cu    0.00057   -0.00612    0.00410
 28 Cu    0.00134   -0.00428    0.00407
 29 Cu   -0.00044   -0.00496    0.00432
 30 Cu    0.00029    0.00143    0.04810
 31 Cu   -0.00274    0.00091    0.04456
 32 Cu   -0.00008    0.00358    0.00078
 33 Cu   -0.00413   -0.00025   -0.03897
 34 Cu    0.00206   -0.00298   -0.00289
 35 Cu   -0.00041   -0.00170   -0.00014
 36 Cu    0.00129   -0.00313    0.00185
 37 Cu    0.00119   -0.00059    0.00446
 38 Cu    0.00039    0.00421    0.04124
 39 Cu   -0.00008    0.00126    0.04763
 40 Cu   -0.00508    0.01002   -0.01260
 41 Cu    0.00810    0.01065   -0.01526
 42 Cu    0.00241    0.00882   -0.02539
 43 Cu   -0.00025   -0.00056   -0.00027
 44 Cu    0.00004   -0.00070    0.00059
 45 Cu   -0.00011   -0.00237    0.00527
 46 Cu    0.00006   -0.00440    0.00471
 47 Cu    0.00033   -0.00296    0.00507
 48 H    -0.02140    0.00124   -0.00057
 49 H    -0.01483   -0.00622   -0.01279
 50 H     0.00187   -0.00305   -0.02282
 51 H    -0.00705    0.00888    0.02354
 52 H     0.01665    0.04724    0.08665
 53 H    -0.02012    0.01143   -0.03220
 54 H    -0.00040   -0.01359   -0.04896
 55 H    -0.01125   -0.00512   -0.01682
 56 H     0.01646   -0.03873    0.08175
 57 H    -0.00274   -0.00141   -0.03830
 58 H     0.01051    0.00730   -0.00165
 59 H    -0.00655    0.02400    0.00116
 60 H     0.00012    0.01856   -0.00588
 61 H     0.00123    0.01047    0.00105
 62 H     0.00368    0.01662    0.00256
 63 H    -0.03010   -0.04071   -0.03911
 64 H     0.03338   -0.04619    0.02118
 65 O    -0.02995   -0.00273   -0.00756
 66 O    -0.01127    0.01962    0.05398
 67 O    -0.00069    0.01628    0.00052
 68 O     0.00050   -0.01396    0.01535
 69 O    -0.00380    0.00827    0.00013
 70 O     0.00501    0.03195    0.00112
 71 O    -0.03084    0.01114   -0.03895
 72 O    -0.00782    0.12262    0.01833

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165581    1.488914   14.199394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447801    3.709329   14.189749    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736276    1.489187   14.202163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023802    3.709344   14.196533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306605    4.452949   16.309812    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019494    2.235944   16.326493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734662    4.457062   16.272764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452068    2.234613   16.309915    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733949    5.941682   14.195468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022203    8.166536   14.201343    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305153    5.936859   14.205627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587670    8.165438   14.201412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593907    6.684605   16.304982    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304882    8.916304   16.314886    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018748    6.687825   16.298608    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302717    1.486677   14.202729    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587927    3.710392   14.194422    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162789    4.457108   16.282476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589681    2.231984   16.305394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164963    5.940702   14.195718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449626    8.166666   14.195974    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734441    8.912300   16.299493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447248    6.687267   16.301302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164652    8.913196   16.296464    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169728    1.276525   20.070729    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118705    2.137028   18.985321    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861789    2.125936   20.680129    ( 0.0000,  0.0000,  0.0000)
  51 H      2.834871    4.144050   19.676345    ( 0.0000,  0.0000,  0.0000)
  52 H      3.963520    3.831893   18.583770    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635072    3.604760   19.967494    ( 0.0000,  0.0000,  0.0000)
  54 H      0.926530    4.681466   18.859535    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436923    1.272926   20.637017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413529    2.943490   20.396366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399923    5.905705   20.714814    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697821    6.613011   20.935697    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805318    8.831632   20.052172    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995080    8.882208   19.003171    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628163    7.967195   20.407400    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998177    8.619873   18.982145    ( 0.0000,  0.0000,  0.0000)
  63 H      4.624718    5.655360   20.260337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517523    7.210252   20.515087    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313025    2.133239   19.967326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843776    4.020226   19.567377    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095298    8.807620   19.957362    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867825    2.163547   20.993632    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014684    6.748612   21.051714    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826762    8.873597   19.987471    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148414    4.459048   19.807543    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976695    6.387077   20.832717    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:36  -4.87   +inf  -266.937471    2             
iter:   2  10:47:39  -5.30  -3.58  -266.937334    2             
iter:   3  10:48:43  -6.03  -3.66  -266.936174    2             
iter:   4  10:49:46  -5.31  -4.11  -266.936373    2             
iter:   5  10:50:49  -6.50  -4.20  -266.936135    2             
iter:   6  10:51:52  -6.16  -4.34  -266.936033    2             
iter:   7  10:52:55  -7.57  -4.67  -266.936037    2             

Converged after 7 iterations.

Dipole moment: (30.749607, 12.793779, 0.073383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.847704
Potential:     +464.473416
External:        +0.000000
XC:            -122.196595
Entropy (-ST):   -0.552660
Local:          +10.911175
--------------------------
Free energy:   -267.212367
Extrapolated:  -266.936037

Fermi level: -2.26064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50007    0.22910
  0   295     -2.47338    0.22339
  0   296     -2.44745    0.21656
  0   297     -2.29884    0.14859

  1   294     -2.56056    0.23814
  1   295     -2.54332    0.23603
  1   296     -2.49903    0.22890
  1   297     -2.39331    0.19757


No gap

Forces in eV/Ang:
  0 Cu    0.00043   -0.00089    0.04358
  1 Cu    0.00276   -0.00020    0.04246
  2 Cu    0.00065   -0.00148    0.04367
  3 Cu    0.00156    0.00100    0.04498
  4 Cu    0.00641   -0.00073   -0.02684
  5 Cu    0.00373    0.00950   -0.01455
  6 Cu    0.00052   -0.00364   -0.02607
  7 Cu    0.00005    0.00336   -0.00442
  8 Cu   -0.00105   -0.00282   -0.00076
  9 Cu    0.00041   -0.00146   -0.00074
 10 Cu    0.00020   -0.00261   -0.00100
 11 Cu    0.00037   -0.00105    0.00029
 12 Cu   -0.00098   -0.00313    0.00315
 13 Cu    0.00368   -0.00542   -0.00967
 14 Cu    0.00069    0.00010   -0.00621
 15 Cu    0.00023   -0.00311   -0.00428
 16 Cu    0.00090    0.00042    0.04529
 17 Cu    0.00254    0.00177    0.03869
 18 Cu    0.00026    0.00240    0.04122
 19 Cu   -0.00144    0.00281    0.04316
 20 Cu   -0.00016   -0.00153   -0.00245
 21 Cu    0.00681    0.01040   -0.00840
 22 Cu   -0.00661    0.01286   -0.01055
 23 Cu    0.00028    0.00112   -0.00108
 24 Cu    0.00023   -0.00156    0.00189
 25 Cu   -0.00002   -0.00101    0.00165
 26 Cu    0.00023   -0.00220    0.00159
 27 Cu    0.00015   -0.00543    0.00281
 28 Cu    0.00123   -0.00452    0.00331
 29 Cu   -0.00021   -0.00448    0.00359
 30 Cu    0.00027    0.00145    0.04665
 31 Cu   -0.00281   -0.00005    0.04289
 32 Cu   -0.00019    0.00323   -0.00127
 33 Cu   -0.00427   -0.00091   -0.04070
 34 Cu    0.00212   -0.00320   -0.00173
 35 Cu   -0.00038   -0.00140    0.00069
 36 Cu    0.00082   -0.00271   -0.00126
 37 Cu    0.00063   -0.00172    0.00317
 38 Cu    0.00035    0.00413    0.03951
 39 Cu   -0.00005    0.00220    0.04607
 40 Cu   -0.00508    0.01092   -0.01433
 41 Cu    0.00811    0.01149   -0.01698
 42 Cu    0.00241    0.00947   -0.02675
 43 Cu   -0.00005   -0.00042    0.00049
 44 Cu    0.00014   -0.00119    0.00161
 45 Cu    0.00011   -0.00262    0.00544
 46 Cu    0.00037   -0.00323    0.00313
 47 Cu    0.00039   -0.00332    0.00452
 48 H    -0.02209    0.00007   -0.00003
 49 H    -0.01478   -0.00629   -0.01255
 50 H     0.00124   -0.00270   -0.02230
 51 H    -0.01332    0.01006    0.02673
 52 H     0.01847    0.04638    0.07717
 53 H    -0.02300    0.01141   -0.02987
 54 H    -0.00206   -0.01284   -0.04670
 55 H    -0.01522   -0.00827   -0.01971
 56 H     0.01860   -0.04252    0.08649
 57 H    -0.00941    0.01084   -0.03208
 58 H     0.00696    0.00731   -0.00175
 59 H     0.00232    0.02717    0.00035
 60 H    -0.00234    0.01989    0.00246
 61 H     0.00051    0.00981    0.00204
 62 H     0.00355    0.01670    0.00263
 63 H     0.00056    0.02379    0.01207
 64 H    -0.01132    0.03135   -0.00977
 65 O    -0.03033   -0.00001   -0.00685
 66 O    -0.00349    0.02795    0.07504
 67 O     0.00185    0.01825    0.00047
 68 O     0.00080   -0.00110    0.01428
 69 O     0.01079   -0.00804   -0.00506
 70 O    -0.00821    0.03822   -0.01081
 71 O    -0.03089    0.01378   -0.03199
 72 O     0.00618   -0.05513   -0.00726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165475    1.489012   14.199271    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447765    3.709425   14.189508    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736223    1.489288   14.202075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023740    3.709442   14.196393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306442    4.453231   16.309695    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019319    2.236325   16.326517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734521    4.457355   16.272410    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451894    2.234945   16.309737    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733900    5.941895   14.195310    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022116    8.166716   14.201257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305054    5.937046   14.205532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587558    8.165625   14.201322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593773    6.684773   16.304874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304711    8.916558   16.314882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018598    6.688011   16.298539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302594    1.486768   14.202648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587769    3.710483   14.194233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162635    4.457399   16.281876    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589521    2.232322   16.305287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164866    5.940961   14.195514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449554    8.166888   14.195879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734282    8.912546   16.299541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447112    6.687435   16.301139    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164512    8.913454   16.296448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.170313    1.275933   20.071074    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118602    2.134991   18.985324    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860985    2.126626   20.680492    ( 0.0000,  0.0000,  0.0000)
  51 H      2.835642    4.143643   19.672691    ( 0.0000,  0.0000,  0.0000)
  52 H      3.965847    3.831000   18.581476    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636430    3.604293   19.963502    ( 0.0000,  0.0000,  0.0000)
  54 H      0.928484    4.680837   18.855597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436600    1.273340   20.636907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412936    2.944045   20.393827    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399939    5.904110   20.711953    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698343    6.610947   20.935914    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805634    8.829850   20.052359    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995735    8.880729   19.003703    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627915    7.965113   20.407888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998006    8.617640   18.982567    ( 0.0000,  0.0000,  0.0000)
  63 H      4.625134    5.654396   20.259356    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518152    7.209120   20.515468    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313784    2.132752   19.967166    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844645    4.019929   19.565194    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095215    8.805625   19.957597    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866811    2.164881   20.992709    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014142    6.745993   21.051627    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826888    8.873426   19.987624    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148671    4.459385   19.804305    ( 0.0000,  0.0000,  0.0000)
  72 O      4.976958    6.385143   20.832713    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:09  -4.88   +inf  -266.935692    2             
iter:   2  10:59:12  -6.11  -3.95  -266.935610    2             
iter:   3  11:00:15  -6.73  -4.06  -266.935482    2             
iter:   4  11:01:18  -6.15  -4.11  -266.935436    2             
iter:   5  11:02:21  -6.75  -4.29  -266.935402    2             
iter:   6  11:03:24  -7.00  -4.49  -266.935384    2             
iter:   7  11:04:27  -6.79  -4.60  -266.935398    2             
iter:   8  11:05:30  -7.55  -4.72  -266.935405    2             

Converged after 8 iterations.

Dipole moment: (30.748997, 12.957250, 0.072464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.926524
Potential:     +464.542596
External:        +0.000000
XC:            -122.189151
Entropy (-ST):   -0.552619
Local:          +10.913983
--------------------------
Free energy:   -267.211715
Extrapolated:  -266.935405

Fermi level: -2.26188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50129    0.22909
  0   295     -2.47466    0.22339
  0   296     -2.44866    0.21655
  0   297     -2.30009    0.14859

  1   294     -2.56181    0.23814
  1   295     -2.54453    0.23602
  1   296     -2.50030    0.22890
  1   297     -2.39426    0.19745


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00123    0.04112
  1 Cu    0.00302    0.00139    0.04019
  2 Cu    0.00045   -0.00173    0.04119
  3 Cu    0.00150    0.00270    0.04279
  4 Cu    0.00629    0.00078   -0.02597
  5 Cu    0.00363    0.01048   -0.01305
  6 Cu    0.00056   -0.00237   -0.02539
  7 Cu    0.00010    0.00423   -0.00318
  8 Cu   -0.00107   -0.00170   -0.00043
  9 Cu   -0.00020   -0.00119   -0.00173
 10 Cu   -0.00020   -0.00175   -0.00109
 11 Cu   -0.00004   -0.00112   -0.00124
 12 Cu   -0.00019   -0.00401    0.00136
 13 Cu    0.00339   -0.00574   -0.01153
 14 Cu   -0.00107   -0.00121   -0.00475
 15 Cu   -0.00034   -0.00196   -0.00535
 16 Cu    0.00093    0.00061    0.04305
 17 Cu    0.00237    0.00016    0.03621
 18 Cu    0.00038    0.00272    0.03917
 19 Cu   -0.00135    0.00127    0.04072
 20 Cu   -0.00028   -0.00269   -0.00163
 21 Cu    0.00658    0.00975   -0.00799
 22 Cu   -0.00649    0.01209   -0.01007
 23 Cu   -0.00065    0.00036   -0.00249
 24 Cu    0.00016   -0.00142    0.00168
 25 Cu    0.00030   -0.00156    0.00018
 26 Cu    0.00052   -0.00200    0.00165
 27 Cu    0.00128   -0.00482    0.00109
 28 Cu    0.00173   -0.00395    0.00084
 29 Cu   -0.00059   -0.00348    0.00140
 30 Cu    0.00023    0.00118    0.04407
 31 Cu   -0.00301    0.00158    0.04064
 32 Cu   -0.00033    0.00425    0.00007
 33 Cu   -0.00438    0.00062   -0.03970
 34 Cu    0.00252   -0.00251   -0.00185
 35 Cu    0.00058   -0.00149   -0.00052
 36 Cu    0.00175   -0.00355    0.00034
 37 Cu    0.00156   -0.00185    0.00145
 38 Cu    0.00020    0.00440    0.03748
 39 Cu    0.00003    0.00059    0.04386
 40 Cu   -0.00503    0.00973   -0.01338
 41 Cu    0.00798    0.01019   -0.01604
 42 Cu    0.00235    0.00883   -0.02616
 43 Cu    0.00051   -0.00151   -0.00059
 44 Cu   -0.00010   -0.00143    0.00157
 45 Cu    0.00001   -0.00237    0.00087
 46 Cu   -0.00046   -0.00347    0.00192
 47 Cu   -0.00002   -0.00306    0.00143
 48 H    -0.02486    0.00233    0.00000
 49 H    -0.01418   -0.00457   -0.01202
 50 H     0.00067   -0.00175   -0.02222
 51 H    -0.01604    0.01081    0.03008
 52 H     0.01478    0.04991    0.08928
 53 H    -0.02505    0.01302   -0.02555
 54 H    -0.00395   -0.01137   -0.04323
 55 H    -0.01402   -0.00118   -0.01805
 56 H     0.01737   -0.03922    0.08703
 57 H    -0.00576    0.00431   -0.03199
 58 H     0.00377    0.00897   -0.00208
 59 H    -0.00198    0.03009   -0.00008
 60 H    -0.00171    0.02155   -0.00857
 61 H     0.00216    0.01369    0.00047
 62 H     0.00255    0.01719   -0.00173
 63 H    -0.00333    0.01867    0.00755
 64 H    -0.00410    0.01895   -0.00395
 65 O    -0.02896   -0.00338   -0.00811
 66 O    -0.00493    0.02366    0.06057
 67 O    -0.00154    0.01127    0.00850
 68 O     0.00133   -0.01852    0.01461
 69 O     0.00855    0.00653   -0.00192
 70 O    -0.00158    0.03251    0.00650
 71 O    -0.02706    0.01012   -0.02992
 72 O    -0.00109   -0.01438   -0.00656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165348    1.489167   14.199154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447713    3.709565   14.189230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736147    1.489433   14.201993    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023641    3.709574   14.196242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306269    4.453560   16.309557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019100    2.236793   16.326512    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734296    4.457686   16.272092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451661    2.235394   16.309507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733812    5.942117   14.195134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022004    8.166918   14.201178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304939    5.937250   14.205408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587433    8.165846   14.201238    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593646    6.684960   16.304720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304521    8.916872   16.314813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018405    6.688234   16.298435    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302454    1.486903   14.202581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587605    3.710598   14.194002    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162471    4.457739   16.281255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589356    2.232749   16.305141    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164773    5.941239   14.195253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449461    8.167129   14.195788    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734081    8.912837   16.299496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446919    6.687604   16.300951    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164334    8.913757   16.296368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.170892    1.275191   20.071503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118564    2.132632   18.985371    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859997    2.127499   20.680985    ( 0.0000,  0.0000,  0.0000)
  51 H      2.836474    4.142990   19.668761    ( 0.0000,  0.0000,  0.0000)
  52 H      3.968567    3.830004   18.579047    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637976    3.603937   19.959286    ( 0.0000,  0.0000,  0.0000)
  54 H      0.930686    4.680236   18.851566    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436140    1.274064   20.636756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412244    2.944795   20.390882    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399924    5.902071   20.708888    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698914    6.608536   20.936167    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805960    8.827961   20.052574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996427    8.879056   19.004092    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627602    7.962703   20.408511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997727    8.614963   18.982940    ( 0.0000,  0.0000,  0.0000)
  63 H      4.625754    5.653590   20.258480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518638    7.208066   20.515802    ( 0.0000,  0.0000,  0.0000)
  65 O      7.314812    2.132129   19.966958    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845796    4.019502   19.562466    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095081    8.803022   19.958106    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865599    2.166197   20.991606    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013399    6.743124   21.051600    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827014    8.873117   19.988148    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149138    4.459814   19.800997    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977287    6.381975   20.832493    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:31  -4.77   +inf  -266.935519    2             
iter:   2  11:08:34  -5.52  -3.70  -266.934893    2             
iter:   3  11:09:37  -6.30  -3.74  -266.934532    2             
iter:   4  11:10:40  -5.57  -4.10  -266.934579    2             
iter:   5  11:11:43  -6.58  -4.17  -266.934432    2             
iter:   6  11:12:46  -6.39  -4.38  -266.934426    2             
iter:   7  11:13:49  -7.14  -4.57  -266.934405    2             
iter:   8  11:14:52  -7.79  -4.82  -266.934400    2             

Converged after 8 iterations.

Dipole moment: (30.741081, 13.165053, 0.070369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.733658
Potential:     +464.369347
External:        +0.000000
XC:            -122.208301
Entropy (-ST):   -0.552629
Local:          +10.914527
--------------------------
Free energy:   -267.210714
Extrapolated:  -266.934400

Fermi level: -2.26271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50207    0.22909
  0   295     -2.47556    0.22341
  0   296     -2.44943    0.21653
  0   297     -2.30098    0.14864

  1   294     -2.56267    0.23814
  1   295     -2.54533    0.23602
  1   296     -2.50115    0.22891
  1   297     -2.39516    0.19748


No gap

Forces in eV/Ang:
  0 Cu    0.00043   -0.00122    0.04470
  1 Cu    0.00278    0.00198    0.04352
  2 Cu    0.00057   -0.00184    0.04474
  3 Cu    0.00152    0.00326    0.04580
  4 Cu    0.00642    0.00027   -0.02724
  5 Cu    0.00353    0.01051   -0.01306
  6 Cu    0.00034   -0.00268   -0.02634
  7 Cu   -0.00001    0.00425   -0.00295
  8 Cu   -0.00093   -0.00272   -0.00019
  9 Cu   -0.00020   -0.00205   -0.00160
 10 Cu   -0.00022   -0.00260   -0.00073
 11 Cu    0.00035   -0.00166   -0.00087
 12 Cu   -0.00066   -0.00459    0.00199
 13 Cu    0.00356   -0.00682   -0.01170
 14 Cu   -0.00029   -0.00173   -0.00454
 15 Cu    0.00020   -0.00323   -0.00469
 16 Cu    0.00098    0.00076    0.04582
 17 Cu    0.00259   -0.00042    0.03939
 18 Cu    0.00020    0.00270    0.04168
 19 Cu   -0.00138    0.00065    0.04383
 20 Cu   -0.00019   -0.00224   -0.00171
 21 Cu    0.00681    0.00994   -0.00932
 22 Cu   -0.00684    0.01247   -0.01159
 23 Cu   -0.00024    0.00108   -0.00236
 24 Cu    0.00028   -0.00093    0.00178
 25 Cu    0.00042   -0.00106    0.00026
 26 Cu    0.00060   -0.00161    0.00174
 27 Cu    0.00077   -0.00388    0.00135
 28 Cu    0.00171   -0.00368    0.00098
 29 Cu   -0.00022   -0.00288    0.00180
 30 Cu    0.00036    0.00112    0.04782
 31 Cu   -0.00279    0.00213    0.04390
 32 Cu   -0.00036    0.00413    0.00023
 33 Cu   -0.00452    0.00017   -0.04110
 34 Cu    0.00254   -0.00315   -0.00164
 35 Cu    0.00025   -0.00185   -0.00037
 36 Cu    0.00151   -0.00419    0.00229
 37 Cu    0.00120   -0.00291    0.00180
 38 Cu    0.00034    0.00449    0.03995
 39 Cu   -0.00014   -0.00003    0.04675
 40 Cu   -0.00529    0.01055   -0.01389
 41 Cu    0.00793    0.01091   -0.01641
 42 Cu    0.00227    0.00913   -0.02812
 43 Cu    0.00003   -0.00082   -0.00059
 44 Cu   -0.00019   -0.00070    0.00188
 45 Cu    0.00019   -0.00182    0.00151
 46 Cu   -0.00020   -0.00232    0.00250
 47 Cu    0.00004   -0.00268    0.00150
 48 H    -0.02539    0.00216    0.00047
 49 H    -0.01383   -0.00393   -0.01297
 50 H     0.00038   -0.00156   -0.02241
 51 H    -0.01074    0.01120    0.03059
 52 H     0.01331    0.05003    0.08681
 53 H    -0.02740    0.01252   -0.02168
 54 H    -0.00511   -0.00924   -0.04236
 55 H    -0.01514   -0.00064   -0.01877
 56 H     0.01676   -0.03661    0.08732
 57 H    -0.00398    0.00305   -0.03115
 58 H     0.00735    0.00910   -0.00118
 59 H    -0.00771    0.03137    0.00011
 60 H    -0.00428    0.02226    0.00061
 61 H     0.00233    0.01117    0.00090
 62 H     0.00297    0.01830    0.00644
 63 H    -0.02432   -0.02593   -0.02792
 64 H     0.02391   -0.03194    0.01648
 65 O    -0.03039   -0.00303   -0.00668
 66 O    -0.01637    0.02347    0.07117
 67 O    -0.00060    0.01164   -0.00285
 68 O     0.00526   -0.02028    0.01730
 69 O    -0.00154    0.00871   -0.00251
 70 O     0.00786    0.02622   -0.00628
 71 O    -0.02256    0.00406   -0.02613
 72 O    -0.00906    0.10007    0.01169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165203    1.489341   14.199055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447643    3.709719   14.188921    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736043    1.489591   14.201934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023515    3.709720   14.196098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306065    4.453918   16.309421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018834    2.237314   16.326479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734010    4.458032   16.271833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451384    2.235915   16.309249    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733699    5.942373   14.194947    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021870    8.167162   14.201111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304812    5.937493   14.205253    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587299    8.166119   14.201163    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593505    6.685209   16.304525    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304308    8.917263   16.314678    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018180    6.688525   16.298307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302297    1.487059   14.202544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587423    3.710725   14.193733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162285    4.458106   16.280695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589169    2.233228   16.304966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164664    5.941564   14.194932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449340    8.167419   14.195713    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733839    8.913200   16.299375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446672    6.687822   16.300758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164114    8.914124   16.296217    ( 0.0000,  0.0000,  0.0000)
  48 H      0.171456    1.274281   20.072038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118631    2.129972   18.985428    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858825    2.128552   20.681627    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837623    4.142082   19.664558    ( 0.0000,  0.0000,  0.0000)
  52 H      3.971663    3.828881   18.576318    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639657    3.603670   19.955033    ( 0.0000,  0.0000,  0.0000)
  54 H      0.933125    4.679760   18.847531    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435506    1.275130   20.636543    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411442    2.945879   20.387471    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399953    5.899496   20.705683    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699678    6.605742   20.936495    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806063    8.826002   20.052827    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997048    8.877197   19.004697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627226    7.959830   20.409297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997347    8.611845   18.983594    ( 0.0000,  0.0000,  0.0000)
  63 H      4.625743    5.651119   20.256270    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520112    7.205001   20.516921    ( 0.0000,  0.0000,  0.0000)
  65 O      7.316098    2.131375   19.966767    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846816    4.018913   19.559557    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094931    8.799774   19.958443    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864359    2.167401   20.990422    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012847    6.740066   21.051610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827525    8.872377   19.988548    ( 0.0000,  0.0000,  0.0000)
  71 O      1.150044    4.460092   19.797820    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977361    6.382148   20.832784    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:42  -4.65   +inf  -266.933596    3             
iter:   2  11:19:45  -6.03  -3.91  -266.933383    2             
iter:   3  11:20:48  -5.61  -3.99  -266.933215    3             
iter:   4  11:21:51  -5.63  -3.89  -266.933432    3             
iter:   5  11:22:54  -5.91  -4.06  -266.932979    2             
iter:   6  11:23:57  -6.41  -4.32  -266.932964    2             
iter:   7  11:25:00  -6.77  -4.50  -266.933005    2             
iter:   8  11:26:03  -7.24  -4.70  -266.933029    2             
iter:   9  11:27:06  -7.42  -4.74  -266.933003    2             

Converged after 9 iterations.

Dipole moment: (30.755662, 13.432742, 0.068354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.881609
Potential:     +464.505726
External:        +0.000000
XC:            -122.197040
Entropy (-ST):   -0.552568
Local:          +10.916203
--------------------------
Free energy:   -267.209287
Extrapolated:  -266.933003

Fermi level: -2.26488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50410    0.22906
  0   295     -2.47775    0.22341
  0   296     -2.45150    0.21650
  0   297     -2.30314    0.14862

  1   294     -2.56487    0.23814
  1   295     -2.54757    0.23603
  1   296     -2.50336    0.22892
  1   297     -2.39691    0.19730


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00112    0.04156
  1 Cu    0.00285    0.00101    0.04074
  2 Cu    0.00055   -0.00169    0.04159
  3 Cu    0.00154    0.00234    0.04315
  4 Cu    0.00635    0.00085   -0.02740
  5 Cu    0.00353    0.01082   -0.01451
  6 Cu    0.00016   -0.00219   -0.02656
  7 Cu   -0.00016    0.00447   -0.00439
  8 Cu   -0.00079   -0.00086   -0.00008
  9 Cu   -0.00045   -0.00000   -0.00066
 10 Cu   -0.00025   -0.00089   -0.00072
 11 Cu    0.00028    0.00027   -0.00015
 12 Cu   -0.00094   -0.00376    0.00237
 13 Cu    0.00387   -0.00664   -0.01045
 14 Cu    0.00014   -0.00087   -0.00432
 15 Cu    0.00057   -0.00280   -0.00321
 16 Cu    0.00096    0.00058    0.04373
 17 Cu    0.00255    0.00046    0.03686
 18 Cu    0.00021    0.00260    0.03976
 19 Cu   -0.00144    0.00155    0.04132
 20 Cu   -0.00042   -0.00248   -0.00247
 21 Cu    0.00650    0.00998   -0.00869
 22 Cu   -0.00682    0.01245   -0.01123
 23 Cu   -0.00043   -0.00076   -0.00119
 24 Cu    0.00025   -0.00297    0.00237
 25 Cu    0.00046   -0.00288    0.00155
 26 Cu    0.00062   -0.00374    0.00216
 27 Cu    0.00049   -0.00441    0.00286
 28 Cu    0.00170   -0.00478    0.00330
 29 Cu   -0.00011   -0.00364    0.00300
 30 Cu    0.00030    0.00126    0.04454
 31 Cu   -0.00287    0.00120    0.04114
 32 Cu   -0.00048    0.00449   -0.00121
 33 Cu   -0.00453    0.00081   -0.04137
 34 Cu    0.00262   -0.00142   -0.00156
 35 Cu    0.00072    0.00018    0.00082
 36 Cu    0.00158   -0.00348    0.00389
 37 Cu    0.00100   -0.00269    0.00323
 38 Cu    0.00036    0.00435    0.03801
 39 Cu   -0.00004    0.00087    0.04436
 40 Cu   -0.00515    0.01040   -0.01485
 41 Cu    0.00774    0.01059   -0.01715
 42 Cu    0.00233    0.00926   -0.02771
 43 Cu    0.00030   -0.00313    0.00096
 44 Cu    0.00000   -0.00301    0.00228
 45 Cu    0.00065   -0.00300    0.00344
 46 Cu    0.00016   -0.00291    0.00378
 47 Cu   -0.00006   -0.00383    0.00369
 48 H    -0.02448    0.00074    0.00103
 49 H    -0.01272   -0.00315   -0.01198
 50 H     0.00361   -0.00399   -0.02390
 51 H    -0.02303    0.01389    0.03254
 52 H     0.01108    0.05179    0.08745
 53 H    -0.03024    0.00859   -0.01734
 54 H    -0.00349   -0.00932   -0.03320
 55 H    -0.01784   -0.01068   -0.02341
 56 H     0.02021   -0.04166    0.09405
 57 H    -0.00844    0.01727   -0.02395
 58 H    -0.00201    0.01137   -0.00114
 59 H     0.00833    0.03250   -0.00116
 60 H    -0.00402    0.02301   -0.00351
 61 H     0.00301    0.00859   -0.00052
 62 H     0.00163    0.01459   -0.00223
 63 H     0.02539    0.07882    0.05561
 64 H    -0.04331    0.08846   -0.03004
 65 O    -0.03299   -0.00266   -0.00908
 66 O    -0.00047    0.02415    0.07866
 67 O     0.00520    0.01248    0.00700
 68 O     0.00652   -0.00469    0.01636
 69 O     0.00846   -0.00810   -0.01000
 70 O    -0.01585    0.02728   -0.00250
 71 O    -0.01547   -0.00209   -0.03646
 72 O     0.01035   -0.15219   -0.03059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165046    1.489620   14.198981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447542    3.709978   14.188623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735907    1.489840   14.201901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023358    3.709968   14.195997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305816    4.454343   16.309303    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018529    2.237901   16.326480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733674    4.458429   16.271661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451073    2.236532   16.309032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733548    5.942582   14.194805    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021709    8.167358   14.201082    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304672    5.937697   14.205124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587152    8.166355   14.201118    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593334    6.685503   16.304353    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304068    8.917688   16.314573    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017925    6.688856   16.298207    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302120    1.487319   14.202544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587240    3.710955   14.193477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162075    4.458532   16.280279    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588949    2.233769   16.304825    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164549    5.941835   14.194614    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449197    8.167658   14.195673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733572    8.913584   16.299254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446382    6.688064   16.300617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163844    8.914505   16.296088    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172053    1.273121   20.072710    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118882    2.127043   18.985554    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857625    2.129662   20.682373    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838612    4.141012   19.660168    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975087    3.827696   18.573262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641382    3.603318   19.950978    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935909    4.679419   18.843955    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434588    1.276095   20.636061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410703    2.947105   20.383840    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399844    5.896952   20.702689    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700235    6.602618   20.936907    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806637    8.824015   20.053066    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997591    8.875172   19.005353    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626817    7.956339   20.410194    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996794    8.608083   18.984165    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627267    5.651498   20.256342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519658    7.205110   20.516814    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317563    2.130504   19.966480    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848440    4.018173   19.556780    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095020    8.795862   19.959029    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863178    2.169146   20.989123    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012076    6.736060   21.051329    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827399    8.871194   19.988971    ( 0.0000,  0.0000,  0.0000)
  71 O      1.151775    4.459917   19.794371    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978029    6.374689   20.831742    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:14  -4.48   +inf  -266.932161    3             
iter:   2  11:32:17  -5.45  -3.65  -266.931623    2             
iter:   3  11:33:20  -6.27  -3.67  -266.931305    2             
iter:   4  11:34:23  -5.30  -3.94  -266.931138    3             
iter:   5  11:35:26  -6.49  -4.15  -266.930905    2             
iter:   6  11:36:29  -6.49  -4.27  -266.930862    2             
iter:   7  11:37:32  -6.81  -4.43  -266.930877    2             
iter:   8  11:38:35  -7.27  -4.65  -266.930873    2             
iter:   9  11:39:38  -7.91  -4.69  -266.930863    2             

Converged after 9 iterations.

Dipole moment: (30.762249, 13.767003, 0.067416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.675999
Potential:     +464.329463
External:        +0.000000
XC:            -122.225690
Entropy (-ST):   -0.552566
Local:          +10.917646
--------------------------
Free energy:   -267.207146
Extrapolated:  -266.930863

Fermi level: -2.26536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50452    0.22905
  0   295     -2.47829    0.22343
  0   296     -2.45190    0.21648
  0   297     -2.30367    0.14866

  1   294     -2.56537    0.23814
  1   295     -2.54799    0.23602
  1   296     -2.50387    0.22892
  1   297     -2.39730    0.19727


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00119    0.04286
  1 Cu    0.00285    0.00125    0.04197
  2 Cu    0.00054   -0.00180    0.04287
  3 Cu    0.00159    0.00262    0.04426
  4 Cu    0.00648    0.00062   -0.02848
  5 Cu    0.00345    0.01086   -0.01460
  6 Cu   -0.00011   -0.00237   -0.02748
  7 Cu   -0.00018    0.00449   -0.00432
  8 Cu   -0.00071   -0.00181   -0.00067
  9 Cu   -0.00055   -0.00065   -0.00001
 10 Cu   -0.00023   -0.00159   -0.00163
 11 Cu    0.00052   -0.00024   -0.00003
 12 Cu   -0.00066   -0.00372    0.00374
 13 Cu    0.00449   -0.00614   -0.01081
 14 Cu    0.00109   -0.00041   -0.00287
 15 Cu    0.00071   -0.00312   -0.00344
 16 Cu    0.00097    0.00068    0.04478
 17 Cu    0.00252    0.00023    0.03803
 18 Cu    0.00024    0.00265    0.04071
 19 Cu   -0.00137    0.00131    0.04242
 20 Cu   -0.00047   -0.00207   -0.00283
 21 Cu    0.00656    0.01029   -0.00992
 22 Cu   -0.00716    0.01287   -0.01279
 23 Cu   -0.00014   -0.00021   -0.00112
 24 Cu    0.00058   -0.00254    0.00094
 25 Cu    0.00057   -0.00234    0.00165
 26 Cu    0.00059   -0.00340    0.00104
 27 Cu    0.00036   -0.00598    0.00316
 28 Cu    0.00181   -0.00509    0.00218
 29 Cu    0.00018   -0.00511    0.00308
 30 Cu    0.00030    0.00117    0.04587
 31 Cu   -0.00290    0.00147    0.04233
 32 Cu   -0.00070    0.00448   -0.00119
 33 Cu   -0.00472    0.00060   -0.04261
 34 Cu    0.00276   -0.00219   -0.00261
 35 Cu    0.00077   -0.00020    0.00156
 36 Cu    0.00061   -0.00314    0.00535
 37 Cu    0.00079   -0.00184    0.00291
 38 Cu    0.00032    0.00444    0.03897
 39 Cu   -0.00007    0.00060    0.04548
 40 Cu   -0.00539    0.01108   -0.01557
 41 Cu    0.00773    0.01109   -0.01763
 42 Cu    0.00233    0.00963   -0.02948
 43 Cu    0.00002   -0.00275    0.00171
 44 Cu   -0.00010   -0.00257    0.00127
 45 Cu    0.00047   -0.00320    0.00197
 46 Cu    0.00028   -0.00356    0.00392
 47 Cu    0.00042   -0.00390    0.00245
 48 H    -0.02472    0.00193    0.00079
 49 H    -0.01259   -0.00281   -0.01691
 50 H     0.00872   -0.00514   -0.02676
 51 H    -0.01007    0.01182    0.03182
 52 H     0.00697    0.05455    0.10551
 53 H    -0.02808    0.00950   -0.01637
 54 H    -0.00496   -0.00705   -0.04055
 55 H    -0.00881    0.00146   -0.01763
 56 H     0.01851   -0.03478    0.09151
 57 H     0.00308   -0.00611   -0.03232
 58 H     0.00119    0.00593   -0.00165
 59 H    -0.01656    0.02889    0.00058
 60 H    -0.00346    0.02195   -0.00921
 61 H     0.00456    0.00489   -0.00132
 62 H     0.00145    0.01306    0.00195
 63 H    -0.07149   -0.12667   -0.10825
 64 H     0.07567   -0.13009    0.05329
 65 O    -0.03274   -0.00536   -0.00240
 66 O    -0.01834    0.01191    0.06233
 67 O     0.00282    0.01074    0.00171
 68 O    -0.00214   -0.02674    0.01548
 69 O    -0.01279    0.02238    0.00316
 70 O     0.01763    0.01689    0.00784
 71 O    -0.01168   -0.01173   -0.02260
 72 O    -0.01464    0.31464    0.05815

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165044    1.489631   14.198981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447535    3.709993   14.188632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735901    1.489851   14.201898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023354    3.709982   14.196007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305810    4.454355   16.309319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018526    2.237917   16.326485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733674    4.458441   16.271692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451068    2.236545   16.309038    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733543    5.942576   14.194815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021707    8.167352   14.201078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304670    5.937693   14.205130    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587150    8.166349   14.201114    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593328    6.685496   16.304361    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304064    8.917691   16.314570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017922    6.688850   16.298213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302118    1.487331   14.202543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587240    3.710971   14.193487    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162062    4.458545   16.280322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588940    2.233786   16.304829    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164546    5.941826   14.194623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449192    8.167651   14.195672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733566    8.913584   16.299241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446375    6.688062   16.300629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163839    8.914506   16.296082    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172055    1.273086   20.072731    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118920    2.127005   18.985521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857673    2.129652   20.682366    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838699    4.140967   19.660143    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975113    3.827715   18.573364    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641408    3.603309   19.951040    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935959    4.679465   18.843994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434617    1.276172   20.636059    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410710    2.947187   20.383790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399919    5.896762   20.702669    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700220    6.602511   20.936917    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806511    8.823985   20.053078    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997577    8.875137   19.005308    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626826    7.956196   20.410206    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996760    8.607955   18.984183    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626719    5.650262   20.255360    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520319    7.203824   20.517300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317599    2.130460   19.966524    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848406    4.018041   19.556675    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095046    8.795729   19.959031    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863124    2.169047   20.989100    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012216    6.736146   21.051387    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827565    8.871020   19.989066    ( 0.0000,  0.0000,  0.0000)
  71 O      1.151968    4.459744   19.794453    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977925    6.377283   20.832258    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:47  -5.47   +inf  -266.931948    2             
iter:   2  11:43:50  -6.38  -4.08  -266.931766    2             
iter:   3  11:44:53  -6.90  -4.11  -266.931755    2             
iter:   4  11:45:56  -5.72  -4.31  -266.931806    2             
iter:   5  11:46:59  -6.43  -4.27  -266.931654    2             
iter:   6  11:48:02  -6.91  -4.70  -266.931644    2             
iter:   7  11:49:05  -7.41  -4.86  -266.931629    2             

Converged after 7 iterations.

Dipole moment: (30.773876, 13.788131, 0.067697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.704025
Potential:     +464.344323
External:        +0.000000
XC:            -122.216682
Entropy (-ST):   -0.552576
Local:          +10.921043
--------------------------
Free energy:   -267.207917
Extrapolated:  -266.931629

Fermi level: -2.26553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50470    0.22905
  0   295     -2.47850    0.22344
  0   296     -2.45209    0.21649
  0   297     -2.30387    0.14867

  1   294     -2.56557    0.23815
  1   295     -2.54813    0.23602
  1   296     -2.50406    0.22892
  1   297     -2.39744    0.19726


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00121    0.04061
  1 Cu    0.00299    0.00096    0.03978
  2 Cu    0.00047   -0.00176    0.04060
  3 Cu    0.00150    0.00229    0.04229
  4 Cu    0.00643    0.00088   -0.02788
  5 Cu    0.00342    0.01094   -0.01463
  6 Cu   -0.00005   -0.00219   -0.02701
  7 Cu   -0.00023    0.00459   -0.00442
  8 Cu   -0.00084   -0.00141    0.00046
  9 Cu   -0.00065   -0.00033   -0.00018
 10 Cu   -0.00022   -0.00138   -0.00028
 11 Cu    0.00044   -0.00001    0.00004
 12 Cu   -0.00141   -0.00353    0.00035
 13 Cu    0.00443   -0.00811   -0.01336
 14 Cu    0.00169   -0.00036   -0.00766
 15 Cu    0.00072   -0.00515   -0.00666
 16 Cu    0.00098    0.00064    0.04269
 17 Cu    0.00246    0.00050    0.03578
 18 Cu    0.00032    0.00271    0.03877
 19 Cu   -0.00135    0.00156    0.04026
 20 Cu   -0.00058   -0.00225   -0.00278
 21 Cu    0.00641    0.01025   -0.00921
 22 Cu   -0.00710    0.01274   -0.01215
 23 Cu   -0.00022   -0.00009   -0.00087
 24 Cu    0.00036   -0.00241    0.00279
 25 Cu    0.00035   -0.00229    0.00209
 26 Cu    0.00035   -0.00324    0.00252
 27 Cu   -0.00045   -0.00333    0.00039
 28 Cu    0.00130   -0.00437    0.00032
 29 Cu    0.00025   -0.00278    0.00048
 30 Cu    0.00033    0.00119    0.04354
 31 Cu   -0.00295    0.00115    0.04011
 32 Cu   -0.00066    0.00471   -0.00131
 33 Cu   -0.00476    0.00080   -0.04207
 34 Cu    0.00255   -0.00187   -0.00116
 35 Cu    0.00063    0.00003    0.00166
 36 Cu    0.00042   -0.00343    0.00221
 37 Cu    0.00026   -0.00400   -0.00009
 38 Cu    0.00024    0.00441    0.03699
 39 Cu   -0.00003    0.00091    0.04342
 40 Cu   -0.00525    0.01087   -0.01546
 41 Cu    0.00767    0.01085   -0.01745
 42 Cu    0.00239    0.00961   -0.02869
 43 Cu    0.00003   -0.00280    0.00180
 44 Cu    0.00005   -0.00251    0.00263
 45 Cu    0.00087   -0.00270    0.00011
 46 Cu    0.00055   -0.00099    0.00099
 47 Cu    0.00006   -0.00339    0.00021
 48 H    -0.02494    0.00272    0.00058
 49 H    -0.01204    0.00100   -0.01440
 50 H     0.00713   -0.00664   -0.02681
 51 H    -0.01686    0.01407    0.03792
 52 H     0.00561    0.05445    0.09889
 53 H    -0.03139    0.00750   -0.01105
 54 H    -0.00780   -0.00697   -0.03264
 55 H    -0.01009   -0.00513   -0.01948
 56 H     0.02110   -0.03875    0.09736
 57 H    -0.00240    0.00806   -0.02331
 58 H    -0.00370    0.01019   -0.00296
 59 H    -0.00629    0.03152   -0.00095
 60 H    -0.00579    0.02473   -0.00387
 61 H     0.00581    0.00938   -0.00298
 62 H     0.00250    0.01710    0.00117
 63 H    -0.01654   -0.00842   -0.01294
 64 H     0.01133   -0.01110    0.00850
 65 O    -0.03453   -0.00339   -0.00573
 66 O    -0.00846    0.02263    0.07783
 67 O     0.00435    0.00987    0.00187
 68 O     0.00081   -0.01327    0.01380
 69 O    -0.00002    0.00501   -0.00504
 70 O     0.00093    0.02750   -0.00294
 71 O    -0.01267   -0.00761   -0.02776
 72 O    -0.00532    0.06178    0.00512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165039    1.489661   14.198994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447518    3.710028   14.188650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735889    1.489878   14.201907    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023344    3.710017   14.196030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305788    4.454385   16.309315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018518    2.237932   16.326473    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733678    4.458468   16.271709    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451056    2.236553   16.309019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733532    5.942566   14.194841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021700    8.167341   14.201087    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304665    5.937685   14.205149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587142    8.166340   14.201121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593304    6.685515   16.304346    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304048    8.917707   16.314541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017916    6.688864   16.298197    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302109    1.487363   14.202557    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587240    3.711009   14.193510    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162030    4.458572   16.280380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588916    2.233802   16.304803    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164538    5.941808   14.194642    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449183    8.167636   14.195683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733557    8.913593   16.299192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446362    6.688089   16.300622    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163822    8.914515   16.296043    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172070    1.273015   20.072777    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119019    2.126964   18.985484    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857759    2.129616   20.682363    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838825    4.140886   19.660140    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975154    3.827731   18.573468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641442    3.603263   19.951245    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936043    4.679572   18.844188    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434674    1.276270   20.636043    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410746    2.947340   20.383701    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400022    5.896497   20.702740    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700131    6.602318   20.936926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806353    8.823934   20.053087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997523    8.875080   19.005273    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626857    7.955926   20.410215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996695    8.607710   18.984215    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626145    5.648882   20.254284    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521041    7.202344   20.517859    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317673    2.130386   19.966582    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848450    4.017860   19.556585    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095119    8.795419   19.959036    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863037    2.168988   20.989024    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012383    6.736135   21.051422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827742    8.870743   19.989152    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152393    4.459409   19.794586    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977804    6.380099   20.832789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:51  -5.31   +inf  -266.931816    2             
iter:   2  11:52:54  -5.89  -3.83  -266.931401    2             
iter:   3  11:53:57  -6.49  -3.94  -266.931252    2             
iter:   4  11:55:00  -5.50  -4.24  -266.931293    2             
iter:   5  11:56:03  -6.28  -4.29  -266.931094    2             
iter:   6  11:57:06  -6.68  -4.65  -266.931081    2             
iter:   7  11:58:09  -7.27  -4.89  -266.931073    2             
iter:   8  11:59:12  -7.78  -5.04  -266.931076    2             

Converged after 8 iterations.

Dipole moment: (30.789953, 13.824792, 0.066344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.784180
Potential:     +464.412138
External:        +0.000000
XC:            -122.204596
Entropy (-ST):   -0.552565
Local:          +10.921843
--------------------------
Free energy:   -267.207359
Extrapolated:  -266.931076

Fermi level: -2.26596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50506    0.22904
  0   295     -2.47891    0.22343
  0   296     -2.45251    0.21648
  0   297     -2.30427    0.14866

  1   294     -2.56599    0.23815
  1   295     -2.54858    0.23602
  1   296     -2.50448    0.22892
  1   297     -2.39796    0.19730


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00116    0.04363
  1 Cu    0.00276    0.00158    0.04269
  2 Cu    0.00059   -0.00180    0.04362
  3 Cu    0.00162    0.00292    0.04488
  4 Cu    0.00657    0.00059   -0.02844
  5 Cu    0.00349    0.01085   -0.01421
  6 Cu   -0.00017   -0.00234   -0.02739
  7 Cu   -0.00016    0.00448   -0.00385
  8 Cu   -0.00087   -0.00237    0.00057
  9 Cu   -0.00043   -0.00115    0.00011
 10 Cu   -0.00005   -0.00208   -0.00008
 11 Cu    0.00043   -0.00087   -0.00005
 12 Cu   -0.00157   -0.00401    0.00350
 13 Cu    0.00405   -0.00850   -0.01014
 14 Cu    0.00131   -0.00091   -0.00404
 15 Cu    0.00089   -0.00542   -0.00313
 16 Cu    0.00093    0.00071    0.04530
 17 Cu    0.00256   -0.00004    0.03870
 18 Cu    0.00021    0.00261    0.04116
 19 Cu   -0.00141    0.00102    0.04313
 20 Cu   -0.00050   -0.00199   -0.00248
 21 Cu    0.00665    0.01029   -0.01004
 22 Cu   -0.00731    0.01290   -0.01297
 23 Cu   -0.00006    0.00072   -0.00091
 24 Cu    0.00055   -0.00177    0.00257
 25 Cu    0.00040   -0.00137    0.00170
 26 Cu    0.00033   -0.00268    0.00233
 27 Cu   -0.00012   -0.00266    0.00337
 28 Cu    0.00150   -0.00417    0.00294
 29 Cu    0.00001   -0.00223    0.00347
 30 Cu    0.00031    0.00117    0.04672
 31 Cu   -0.00284    0.00176    0.04301
 32 Cu   -0.00081    0.00446   -0.00072
 33 Cu   -0.00480    0.00057   -0.04268
 34 Cu    0.00245   -0.00274   -0.00124
 35 Cu    0.00046   -0.00073    0.00154
 36 Cu    0.00103   -0.00378    0.00569
 37 Cu    0.00051   -0.00466    0.00331
 38 Cu    0.00039    0.00443    0.03939
 39 Cu   -0.00007    0.00030    0.04598
 40 Cu   -0.00548    0.01115   -0.01529
 41 Cu    0.00781    0.01120   -0.01733
 42 Cu    0.00235    0.00967   -0.02974
 43 Cu   -0.00015   -0.00175    0.00181
 44 Cu   -0.00007   -0.00183    0.00278
 45 Cu    0.00062   -0.00226    0.00304
 46 Cu    0.00050   -0.00060    0.00424
 47 Cu    0.00017   -0.00311    0.00333
 48 H    -0.02427    0.00137    0.00079
 49 H    -0.01125    0.00075   -0.01120
 50 H     0.00312   -0.00733   -0.02574
 51 H    -0.02125    0.01409    0.03826
 52 H     0.00717    0.05279    0.08930
 53 H    -0.03146    0.00525   -0.01127
 54 H    -0.00662   -0.00853   -0.02873
 55 H    -0.01350   -0.01214   -0.02248
 56 H     0.02227   -0.04359    0.09922
 57 H    -0.00710    0.01914   -0.01833
 58 H    -0.00749    0.01412   -0.00283
 59 H     0.00559    0.03164   -0.00121
 60 H    -0.00591    0.02453    0.00100
 61 H     0.00533    0.00964   -0.00290
 62 H     0.00265    0.01683    0.00084
 63 H     0.04290    0.11868    0.08794
 64 H    -0.06265    0.12559   -0.04299
 65 O    -0.03583   -0.00247   -0.01005
 66 O    -0.00472    0.02892    0.08650
 67 O     0.00342    0.01114    0.00138
 68 O     0.00775   -0.00527    0.01345
 69 O     0.00933   -0.00856   -0.00957
 70 O    -0.01250    0.03410   -0.00983
 71 O    -0.01363   -0.00299   -0.03290
 72 O     0.00868   -0.20947   -0.04645

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165038    1.489663   14.198996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447516    3.710031   14.188653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735888    1.489880   14.201910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023343    3.710019   14.196033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305785    4.454388   16.309318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018516    2.237931   16.326476    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733678    4.458470   16.271715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451055    2.236551   16.309021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733531    5.942566   14.194844    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021700    8.167341   14.201089    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304664    5.937686   14.205150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587141    8.166341   14.201123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593301    6.685521   16.304348    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304046    8.917710   16.314542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017915    6.688869   16.298200    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302108    1.487366   14.202559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587239    3.711012   14.193513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162028    4.458574   16.280391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588913    2.233800   16.304805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164536    5.941808   14.194644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449182    8.167636   14.195686    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733555    8.913596   16.299191    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446361    6.688095   16.300626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163820    8.914517   16.296044    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172073    1.273005   20.072783    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119033    2.126963   18.985490    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857759    2.129609   20.682365    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838824    4.140878   19.660145    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975161    3.827728   18.573451    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641444    3.603250   19.951273    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936053    4.679581   18.844227    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434672    1.276260   20.636034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410755    2.947344   20.383698    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400020    5.896503   20.702768    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700109    6.602308   20.936926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806370    8.823930   20.053086    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997514    8.875075   19.005285    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626861    7.955899   20.410215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996689    8.607684   18.984217    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626258    5.649108   20.254467    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520904    7.202580   20.517770    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317678    2.130381   19.966576    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848473    4.017862   19.556606    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095127    8.795385   19.959035    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863045    2.169011   20.989013    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012371    6.736089   21.051409    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827718    8.870734   19.989137    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152440    4.459384   19.794586    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977829    6.379601   20.832689    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:56  -5.65   +inf  -266.931688    2             
iter:   2  12:01:59  -5.95  -3.97  -266.931626    2             
iter:   3  12:03:02  -6.62  -4.07  -266.931304    2             
iter:   4  12:04:05  -6.45  -4.68  -266.931255    2             
iter:   5  12:05:08  -7.21  -5.14  -266.931263    2             
iter:   6  12:06:11  -8.06  -5.08  -266.931251    2             

Converged after 6 iterations.

Dipole moment: (30.789475, 13.827265, 0.066945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.767480
Potential:     +464.396556
External:        +0.000000
XC:            -122.207718
Entropy (-ST):   -0.552576
Local:          +10.923678
--------------------------
Free energy:   -267.207539
Extrapolated:  -266.931251

Fermi level: -2.26575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50491    0.22905
  0   295     -2.47871    0.22344
  0   296     -2.45231    0.21649
  0   297     -2.30407    0.14866

  1   294     -2.56577    0.23815
  1   295     -2.54833    0.23601
  1   296     -2.50426    0.22892
  1   297     -2.39770    0.19727


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00094    0.04307
  1 Cu    0.00276    0.00080    0.04220
  2 Cu    0.00059   -0.00158    0.04305
  3 Cu    0.00161    0.00211    0.04438
  4 Cu    0.00655   -0.00020   -0.02889
  5 Cu    0.00349    0.01069   -0.01460
  6 Cu   -0.00017   -0.00313   -0.02782
  7 Cu   -0.00016    0.00429   -0.00424
  8 Cu   -0.00087   -0.00284   -0.00040
  9 Cu   -0.00046   -0.00170   -0.00079
 10 Cu   -0.00007   -0.00256   -0.00110
 11 Cu    0.00044   -0.00140   -0.00092
 12 Cu   -0.00147   -0.00434    0.00106
 13 Cu    0.00407   -0.00893   -0.01169
 14 Cu    0.00129   -0.00130   -0.00548
 15 Cu    0.00091   -0.00586   -0.00464
 16 Cu    0.00093    0.00046    0.04481
 17 Cu    0.00256    0.00072    0.03816
 18 Cu    0.00022    0.00238    0.04062
 19 Cu   -0.00141    0.00178    0.04258
 20 Cu   -0.00051   -0.00116   -0.00291
 21 Cu    0.00664    0.01045   -0.01046
 22 Cu   -0.00730    0.01306   -0.01340
 23 Cu   -0.00006    0.00124   -0.00171
 24 Cu    0.00057   -0.00119    0.00161
 25 Cu    0.00037   -0.00085    0.00092
 26 Cu    0.00029   -0.00210    0.00141
 27 Cu   -0.00009   -0.00208    0.00147
 28 Cu    0.00142   -0.00404    0.00160
 29 Cu    0.00002   -0.00142    0.00134
 30 Cu    0.00030    0.00140    0.04615
 31 Cu   -0.00284    0.00099    0.04251
 32 Cu   -0.00081    0.00428   -0.00113
 33 Cu   -0.00479   -0.00022   -0.04311
 34 Cu    0.00244   -0.00323   -0.00222
 35 Cu    0.00045   -0.00129    0.00065
 36 Cu    0.00092   -0.00395    0.00379
 37 Cu    0.00043   -0.00512    0.00141
 38 Cu    0.00038    0.00419    0.03889
 39 Cu   -0.00007    0.00109    0.04544
 40 Cu   -0.00549    0.01197   -0.01575
 41 Cu    0.00782    0.01203   -0.01777
 42 Cu    0.00234    0.00981   -0.03019
 43 Cu   -0.00015   -0.00123    0.00094
 44 Cu   -0.00009   -0.00123    0.00177
 45 Cu    0.00069   -0.00223    0.00092
 46 Cu    0.00043    0.00004    0.00242
 47 Cu    0.00013   -0.00299    0.00150
 48 H    -0.02446    0.00151    0.00062
 49 H    -0.01147    0.00058   -0.01173
 50 H     0.00320   -0.00757   -0.02577
 51 H    -0.02059    0.01367    0.03778
 52 H     0.00647    0.05268    0.09075
 53 H    -0.03087    0.00574   -0.01197
 54 H    -0.00667   -0.00875   -0.02976
 55 H    -0.01306   -0.01163   -0.02211
 56 H     0.02186   -0.04376    0.09877
 57 H    -0.00606    0.01759   -0.01928
 58 H    -0.00673    0.01501   -0.00271
 59 H     0.00417    0.03129   -0.00076
 60 H    -0.00514    0.02432   -0.00045
 61 H     0.00497    0.00987   -0.00275
 62 H     0.00255    0.01718    0.00055
 63 H     0.03378    0.09873    0.07274
 64 H    -0.05087    0.10433   -0.03542
 65 O    -0.03521   -0.00328   -0.00912
 66 O    -0.00863    0.02393    0.08298
 67 O     0.00214    0.01100    0.00250
 68 O     0.00760   -0.00815    0.01373
 69 O     0.00690   -0.00474   -0.00838
 70 O    -0.00864    0.02900   -0.00517
 71 O    -0.01321   -0.00406   -0.03207
 72 O     0.00694   -0.17921   -0.04082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165037    1.489665   14.198999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447513    3.710034   14.188656    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735885    1.489882   14.201913    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023340    3.710023   14.196036    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305778    4.454392   16.309319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018513    2.237929   16.326479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458473   16.271723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451053    2.236547   16.309023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733529    5.942569   14.194848    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021698    8.167343   14.201092    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304663    5.937690   14.205152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587139    8.166343   14.201125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593295    6.685534   16.304348    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304042    8.917716   16.314540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017912    6.688881   16.298199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302105    1.487369   14.202563    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587238    3.711017   14.193515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162023    4.458577   16.280410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588907    2.233796   16.304804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164534    5.941810   14.194647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449179    8.167637   14.195689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733553    8.913601   16.299185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446358    6.688109   16.300629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163816    8.914522   16.296040    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172080    1.272984   20.072793    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119060    2.126959   18.985501    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857758    2.129594   20.682370    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838824    4.140862   19.660155    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975174    3.827722   18.573422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641447    3.603227   19.951328    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936073    4.679599   18.844302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434669    1.276241   20.636015    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410771    2.947352   20.383693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400016    5.896511   20.702820    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700066    6.602290   20.936927    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806400    8.823922   20.053085    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997499    8.875064   19.005305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626867    7.955846   20.410214    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996676    8.607634   18.984221    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626465    5.649514   20.254798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520657    7.203003   20.517610    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317688    2.130370   19.966565    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848508    4.017855   19.556642    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095139    8.795317   19.959037    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863061    2.169050   20.988991    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012353    6.736005   21.051386    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827679    8.870705   19.989117    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152533    4.459332   19.794588    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977875    6.378673   20.832503    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:53  -5.64   +inf  -266.932214    2             
iter:   2  12:08:56  -5.75  -3.87  -266.931761    2             
iter:   3  12:09:58  -6.61  -3.96  -266.931531    2             
iter:   4  12:11:01  -6.18  -4.65  -266.931500    2             
iter:   5  12:12:04  -7.17  -4.79  -266.931469    2             
iter:   6  12:13:07  -7.51  -4.86  -266.931465    2             

Converged after 6 iterations.

Dipole moment: (30.789020, 13.832925, 0.067204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.760098
Potential:     +464.391013
External:        +0.000000
XC:            -122.209964
Entropy (-ST):   -0.552586
Local:          +10.923876
--------------------------
Free energy:   -267.207758
Extrapolated:  -266.931465

Fermi level: -2.26561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50475    0.22904
  0   295     -2.47858    0.22344
  0   296     -2.45218    0.21649
  0   297     -2.30394    0.14867

  1   294     -2.56565    0.23815
  1   295     -2.54822    0.23602
  1   296     -2.50414    0.22892
  1   297     -2.39758    0.19728


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00114    0.04235
  1 Cu    0.00277    0.00126    0.04161
  2 Cu    0.00059   -0.00177    0.04234
  3 Cu    0.00161    0.00257    0.04380
  4 Cu    0.00655    0.00054   -0.02871
  5 Cu    0.00349    0.01083   -0.01453
  6 Cu   -0.00015   -0.00237   -0.02763
  7 Cu   -0.00017    0.00444   -0.00415
  8 Cu   -0.00090   -0.00230    0.00059
  9 Cu   -0.00047   -0.00116    0.00018
 10 Cu   -0.00005   -0.00204   -0.00010
 11 Cu    0.00044   -0.00088   -0.00003
 12 Cu   -0.00134   -0.00429    0.00011
 13 Cu    0.00402   -0.00879   -0.01173
 14 Cu    0.00101   -0.00127   -0.00621
 15 Cu    0.00090   -0.00543   -0.00455
 16 Cu    0.00094    0.00064    0.04444
 17 Cu    0.00256    0.00028    0.03761
 18 Cu    0.00021    0.00256    0.04019
 19 Cu   -0.00141    0.00135    0.04202
 20 Cu   -0.00052   -0.00187   -0.00278
 21 Cu    0.00665    0.01029   -0.01022
 22 Cu   -0.00730    0.01287   -0.01315
 23 Cu   -0.00005    0.00073   -0.00082
 24 Cu    0.00058   -0.00176    0.00265
 25 Cu    0.00039   -0.00136    0.00179
 26 Cu    0.00028   -0.00267    0.00250
 27 Cu   -0.00004   -0.00227    0.00128
 28 Cu    0.00138   -0.00424    0.00229
 29 Cu    0.00001   -0.00142    0.00115
 30 Cu    0.00030    0.00121    0.04540
 31 Cu   -0.00283    0.00146    0.04191
 32 Cu   -0.00082    0.00444   -0.00105
 33 Cu   -0.00480    0.00054   -0.04293
 34 Cu    0.00245   -0.00272   -0.00120
 35 Cu    0.00047   -0.00076    0.00156
 36 Cu    0.00107   -0.00388    0.00302
 37 Cu    0.00050   -0.00485    0.00136
 38 Cu    0.00039    0.00437    0.03850
 39 Cu   -0.00008    0.00065    0.04491
 40 Cu   -0.00548    0.01125   -0.01564
 41 Cu    0.00781    0.01132   -0.01764
 42 Cu    0.00233    0.00965   -0.02994
 43 Cu   -0.00018   -0.00176    0.00190
 44 Cu   -0.00007   -0.00183    0.00279
 45 Cu    0.00085   -0.00239    0.00157
 46 Cu    0.00040   -0.00029    0.00224
 47 Cu    0.00004   -0.00314    0.00203
 48 H    -0.02467    0.00180    0.00044
 49 H    -0.01160    0.00044   -0.01275
 50 H     0.00362   -0.00750   -0.02600
 51 H    -0.01922    0.01323    0.03755
 52 H     0.00602    0.05286    0.09330
 53 H    -0.03012    0.00658   -0.01238
 54 H    -0.00690   -0.00860   -0.03118
 55 H    -0.01203   -0.00953   -0.02121
 56 H     0.02109   -0.04243    0.09752
 57 H    -0.00461    0.01383   -0.02084
 58 H    -0.00477    0.01411   -0.00279
 59 H     0.00125    0.03088   -0.00058
 60 H    -0.00473    0.02415   -0.00246
 61 H     0.00493    0.00964   -0.00268
 62 H     0.00246    0.01710    0.00035
 63 H     0.01469    0.05855    0.04044
 64 H    -0.02741    0.06180   -0.01911
 65 O    -0.03452   -0.00445   -0.00801
 66 O    -0.01076    0.02152    0.07886
 67 O     0.00184    0.01128    0.00273
 68 O     0.00668   -0.01291    0.01421
 69 O     0.00251    0.00066   -0.00646
 70 O    -0.00435    0.02674   -0.00245
 71 O    -0.01375   -0.00524   -0.03053
 72 O     0.00226   -0.08591   -0.02295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165035    1.489669   14.199006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447508    3.710041   14.188662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735882    1.489886   14.201920    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023337    3.710029   14.196042    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305767    4.454399   16.309315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018507    2.237925   16.326482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458478   16.271731    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451050    2.236542   16.309024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733526    5.942572   14.194856    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021696    8.167345   14.201097    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304660    5.937695   14.205156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587135    8.166345   14.201129    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593287    6.685555   16.304345    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304036    8.917725   16.314538    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017909    6.688901   16.298195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302100    1.487374   14.202569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587237    3.711025   14.193521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162015    4.458583   16.280433    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588898    2.233790   16.304800    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164530    5.941811   14.194653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449175    8.167638   14.195695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733550    8.913608   16.299173    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446354    6.688130   16.300630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163810    8.914529   16.296033    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172088    1.272953   20.072809    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119102    2.126952   18.985513    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857759    2.129571   20.682376    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838828    4.140836   19.660169    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975191    3.827715   18.573386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641456    3.603194   19.951411    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936102    4.679626   18.844412    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434668    1.276217   20.635989    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410795    2.947367   20.383681    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400017    5.896511   20.702896    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700006    6.602262   20.936928    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806437    8.823907   20.053085    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997477    8.875048   19.005329    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626876    7.955764   20.410215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996656    8.607557   18.984226    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626717    5.650001   20.255198    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520358    7.203508   20.517419    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317706    2.130349   19.966554    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848553    4.017831   19.556680    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095155    8.795212   19.959041    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863082    2.169093   20.988959    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012340    6.735896   21.051357    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827636    8.870648   19.989100    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152677    4.459246   19.794595    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977931    6.377543   20.832272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:49  -5.63   +inf  -266.931868    2             
iter:   2  12:15:52  -6.91  -4.34  -266.931672    2             
iter:   3  12:16:55  -6.53  -4.57  -266.931608    2             
iter:   4  12:17:58  -6.33  -4.46  -266.931548    2             
iter:   5  12:19:01  -7.00  -4.69  -266.931548    2             
iter:   6  12:20:04  -7.27  -4.72  -266.931524    2             
iter:   7  12:21:07  -7.14  -4.80  -266.931526    2             
iter:   8  12:22:10  -7.77  -5.03  -266.931534    2             

Converged after 8 iterations.

Dipole moment: (30.789344, 13.843350, 0.067634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.770235
Potential:     +464.401680
External:        +0.000000
XC:            -122.210681
Entropy (-ST):   -0.552575
Local:          +10.923991
--------------------------
Free energy:   -267.207821
Extrapolated:  -266.931534

Fermi level: -2.26546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50460    0.22904
  0   295     -2.47843    0.22344
  0   296     -2.45201    0.21649
  0   297     -2.30379    0.14867

  1   294     -2.56549    0.23815
  1   295     -2.54805    0.23602
  1   296     -2.50398    0.22892
  1   297     -2.39740    0.19727


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00105    0.04125
  1 Cu    0.00299    0.00066    0.04029
  2 Cu    0.00047   -0.00160    0.04123
  3 Cu    0.00153    0.00196    0.04275
  4 Cu    0.00647    0.00020   -0.02792
  5 Cu    0.00342    0.01082   -0.01433
  6 Cu   -0.00010   -0.00284   -0.02699
  7 Cu   -0.00023    0.00450   -0.00414
  8 Cu   -0.00087   -0.00212    0.00075
  9 Cu   -0.00057   -0.00117    0.00014
 10 Cu   -0.00015   -0.00203    0.00006
 11 Cu    0.00045   -0.00088    0.00009
 12 Cu   -0.00108   -0.00427   -0.00112
 13 Cu    0.00421   -0.00941   -0.01262
 14 Cu    0.00112   -0.00129   -0.00769
 15 Cu    0.00081   -0.00606   -0.00561
 16 Cu    0.00096    0.00049    0.04300
 17 Cu    0.00244    0.00081    0.03617
 18 Cu    0.00035    0.00255    0.03903
 19 Cu   -0.00134    0.00188    0.04065
 20 Cu   -0.00058   -0.00157   -0.00270
 21 Cu    0.00644    0.01039   -0.00939
 22 Cu   -0.00716    0.01290   -0.01234
 23 Cu   -0.00017    0.00062   -0.00082
 24 Cu    0.00038   -0.00162    0.00303
 25 Cu    0.00034   -0.00162    0.00210
 26 Cu    0.00036   -0.00248    0.00276
 27 Cu   -0.00027   -0.00187    0.00044
 28 Cu    0.00116   -0.00418    0.00207
 29 Cu    0.00019   -0.00079    0.00026
 30 Cu    0.00031    0.00135    0.04416
 31 Cu   -0.00298    0.00085    0.04061
 32 Cu   -0.00069    0.00459   -0.00103
 33 Cu   -0.00479    0.00011   -0.04212
 34 Cu    0.00252   -0.00257   -0.00085
 35 Cu    0.00057   -0.00083    0.00180
 36 Cu    0.00072   -0.00395    0.00147
 37 Cu    0.00041   -0.00527    0.00050
 38 Cu    0.00021    0.00428    0.03726
 39 Cu   -0.00003    0.00124    0.04381
 40 Cu   -0.00529    0.01156   -0.01534
 41 Cu    0.00768    0.01155   -0.01732
 42 Cu    0.00240    0.00977   -0.02892
 43 Cu    0.00000   -0.00205    0.00198
 44 Cu    0.00004   -0.00170    0.00288
 45 Cu    0.00107   -0.00241    0.00127
 46 Cu    0.00047    0.00022    0.00115
 47 Cu    0.00004   -0.00304    0.00158
 48 H    -0.02487    0.00225    0.00025
 49 H    -0.01177    0.00041   -0.01383
 50 H     0.00418   -0.00708   -0.02630
 51 H    -0.01761    0.01285    0.03756
 52 H     0.00572    0.05311    0.09641
 53 H    -0.02926    0.00771   -0.01287
 54 H    -0.00728   -0.00845   -0.03267
 55 H    -0.01090   -0.00686   -0.02016
 56 H     0.02030   -0.04062    0.09615
 57 H    -0.00304    0.00928   -0.02264
 58 H    -0.00217    0.01234   -0.00296
 59 H    -0.00216    0.03045   -0.00044
 60 H    -0.00446    0.02405   -0.00461
 61 H     0.00497    0.00924   -0.00258
 62 H     0.00246    0.01701    0.00014
 63 H    -0.00844    0.00900    0.00115
 64 H     0.00038    0.01027    0.00009
 65 O    -0.03395   -0.00473   -0.00664
 66 O    -0.01204    0.01990    0.07597
 67 O     0.00212    0.01154    0.00285
 68 O     0.00564   -0.01653    0.01477
 69 O    -0.00172    0.00536   -0.00434
 70 O    -0.00068    0.02513   -0.00011
 71 O    -0.01466   -0.00601   -0.02814
 72 O    -0.00223    0.01539   -0.00247

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165031    1.489677   14.199017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447500    3.710051   14.188672    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735877    1.489894   14.201931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023331    3.710038   14.196052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305754    4.454408   16.309300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018499    2.237917   16.326482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458483   16.271735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451045    2.236532   16.309020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733522    5.942575   14.194869    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021693    8.167348   14.201107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304657    5.937700   14.205163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587130    8.166349   14.201136    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593274    6.685587   16.304336    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304026    8.917738   16.314533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017904    6.688931   16.298184    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302094    1.487383   14.202581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587235    3.711036   14.193531    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162003    4.458591   16.280458    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588886    2.233779   16.304789    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164525    5.941812   14.194662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449170    8.167640   14.195706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733547    8.913618   16.299155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446348    6.688162   16.300627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163800    8.914539   16.296021    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172100    1.272910   20.072830    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119160    2.126942   18.985523    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857762    2.129539   20.682383    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838843    4.140795   19.660189    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975213    3.827705   18.573354    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641473    3.603154   19.951525    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936143    4.679666   18.844560    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434673    1.276198   20.635957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410823    2.947397   20.383657    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400027    5.896486   20.702993    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699933    6.602213   20.936929    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806471    8.823885   20.053087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997448    8.875023   19.005350    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626890    7.955646   20.410215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996628    8.607447   18.984232    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626947    5.650417   20.255547    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520090    7.203937   20.517255    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317736    2.130314   19.966546    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848603    4.017781   19.556714    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095178    8.795064   19.959050    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863107    2.169128   20.988917    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012348    6.735772   21.051328    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827601    8.870551   19.989095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152878    4.459118   19.794617    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977984    6.376516   20.832060    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:50  -6.09   +inf  -266.931636    2             
iter:   2  12:24:54  -6.42  -4.12  -266.931470    2             
iter:   3  12:25:57  -7.03  -4.27  -266.931453    2             
iter:   4  12:27:00  -6.26  -4.58  -266.931410    2             
iter:   5  12:28:03  -7.25  -4.58  -266.931395    2             
iter:   6  12:29:06  -7.18  -4.73  -266.931404    2             
iter:   7  12:30:09  -8.47  -5.27  -266.931403    2             

Converged after 7 iterations.

Dipole moment: (30.791937, 13.858776, 0.067606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.772666
Potential:     +464.406074
External:        +0.000000
XC:            -122.212482
Entropy (-ST):   -0.552571
Local:          +10.923957
--------------------------
Free energy:   -267.207688
Extrapolated:  -266.931403

Fermi level: -2.26528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50440    0.22904
  0   295     -2.47823    0.22344
  0   296     -2.45182    0.21648
  0   297     -2.30359    0.14866

  1   294     -2.56530    0.23815
  1   295     -2.54787    0.23602
  1   296     -2.50379    0.22892
  1   297     -2.39724    0.19728


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00103    0.04235
  1 Cu    0.00287    0.00085    0.04140
  2 Cu    0.00055   -0.00161    0.04234
  3 Cu    0.00157    0.00217    0.04371
  4 Cu    0.00649    0.00016   -0.02808
  5 Cu    0.00344    0.01080   -0.01427
  6 Cu   -0.00013   -0.00285   -0.02707
  7 Cu   -0.00020    0.00446   -0.00400
  8 Cu   -0.00089   -0.00229    0.00027
  9 Cu   -0.00051   -0.00127    0.00012
 10 Cu   -0.00010   -0.00208   -0.00043
 11 Cu    0.00042   -0.00102   -0.00008
 12 Cu   -0.00108   -0.00430    0.00038
 13 Cu    0.00411   -0.00900   -0.01142
 14 Cu    0.00095   -0.00125   -0.00623
 15 Cu    0.00081   -0.00559   -0.00432
 16 Cu    0.00096    0.00051    0.04400
 17 Cu    0.00251    0.00064    0.03730
 18 Cu    0.00027    0.00250    0.03991
 19 Cu   -0.00139    0.00171    0.04176
 20 Cu   -0.00055   -0.00151   -0.00261
 21 Cu    0.00650    0.01039   -0.00957
 22 Cu   -0.00721    0.01294   -0.01252
 23 Cu   -0.00015    0.00070   -0.00101
 24 Cu    0.00047   -0.00156    0.00235
 25 Cu    0.00037   -0.00145    0.00178
 26 Cu    0.00035   -0.00243    0.00218
 27 Cu   -0.00009   -0.00233    0.00165
 28 Cu    0.00125   -0.00419    0.00290
 29 Cu    0.00008   -0.00129    0.00149
 30 Cu    0.00030    0.00135    0.04534
 31 Cu   -0.00289    0.00105    0.04172
 32 Cu   -0.00075    0.00450   -0.00089
 33 Cu   -0.00478    0.00008   -0.04229
 34 Cu    0.00251   -0.00272   -0.00145
 35 Cu    0.00055   -0.00095    0.00163
 36 Cu    0.00090   -0.00393    0.00295
 37 Cu    0.00053   -0.00482    0.00176
 38 Cu    0.00031    0.00427    0.03815
 39 Cu   -0.00005    0.00102    0.04479
 40 Cu   -0.00537    0.01162   -0.01530
 41 Cu    0.00773    0.01162   -0.01730
 42 Cu    0.00238    0.00976   -0.02917
 43 Cu   -0.00003   -0.00187    0.00185
 44 Cu   -0.00002   -0.00165    0.00235
 45 Cu    0.00094   -0.00234    0.00242
 46 Cu    0.00041   -0.00030    0.00250
 47 Cu    0.00010   -0.00304    0.00267
 48 H    -0.02498    0.00254    0.00005
 49 H    -0.01186    0.00038   -0.01476
 50 H     0.00475   -0.00679   -0.02664
 51 H    -0.01624    0.01240    0.03743
 52 H     0.00544    0.05327    0.09884
 53 H    -0.02832    0.00871   -0.01352
 54 H    -0.00759   -0.00842   -0.03427
 55 H    -0.00987   -0.00454   -0.01919
 56 H     0.01953   -0.03913    0.09475
 57 H    -0.00173    0.00517   -0.02430
 58 H     0.00007    0.01075   -0.00319
 59 H    -0.00523    0.02992   -0.00023
 60 H    -0.00420    0.02388   -0.00605
 61 H     0.00492    0.00880   -0.00242
 62 H     0.00249    0.01691    0.00015
 63 H    -0.02967   -0.03567   -0.03479
 64 H     0.02512   -0.03522    0.01725
 65 O    -0.03348   -0.00509   -0.00570
 66 O    -0.01321    0.01848    0.07232
 67 O     0.00218    0.01211    0.00249
 68 O     0.00449   -0.02033    0.01534
 69 O    -0.00568    0.01035   -0.00239
 70 O     0.00313    0.02402    0.00151
 71 O    -0.01586   -0.00663   -0.02623
 72 O    -0.00605    0.11490    0.01817

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165031    1.489677   14.199017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447500    3.710052   14.188672    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735876    1.489894   14.201931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023331    3.710039   14.196052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305754    4.454408   16.309299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018499    2.237916   16.326482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733678    4.458484   16.271735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451045    2.236532   16.309020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733521    5.942576   14.194870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021693    8.167348   14.201107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304657    5.937701   14.205164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587129    8.166349   14.201137    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593274    6.685589   16.304336    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304025    8.917739   16.314534    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017904    6.688933   16.298184    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302094    1.487384   14.202581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587234    3.711037   14.193532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162002    4.458591   16.280460    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588885    2.233779   16.304788    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164524    5.941812   14.194663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449170    8.167640   14.195707    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733547    8.913619   16.299154    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446347    6.688164   16.300627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163800    8.914539   16.296021    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172100    1.272908   20.072831    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119163    2.126941   18.985522    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857763    2.129538   20.682383    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838846    4.140793   19.660190    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975214    3.827705   18.573355    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641475    3.603153   19.951531    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936145    4.679668   18.844566    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434675    1.276200   20.635957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410824    2.947401   20.383654    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400029    5.896480   20.702996    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699932    6.602209   20.936929    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806469    8.823883   20.053087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997447    8.875022   19.005349    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626890    7.955639   20.410215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996626    8.607441   18.984232    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626936    5.650389   20.255526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520103    7.203908   20.517266    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317738    2.130311   19.966546    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848604    4.017776   19.556711    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095179    8.795056   19.959050    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863107    2.169126   20.988916    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012353    6.735770   21.051329    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827603    8.870543   19.989097    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152888    4.459110   19.794621    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977982    6.376568   20.832070    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:50  -6.94   +inf  -266.931451    2             
iter:   2  12:32:53  -7.83  -4.89  -266.931419    2             
iter:   3  12:33:56  -8.21  -5.12  -266.931422    2             

Converged after 3 iterations.

Dipole moment: (30.792272, 13.859699, 0.067259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.695851
Potential:     +464.337431
External:        +0.000000
XC:            -122.219973
Entropy (-ST):   -0.552554
Local:          +10.923249
--------------------------
Free energy:   -267.207699
Extrapolated:  -266.931422

Fermi level: -2.26532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50443    0.22904
  0   295     -2.47827    0.22343
  0   296     -2.45185    0.21648
  0   297     -2.30363    0.14865

  1   294     -2.56533    0.23814
  1   295     -2.54791    0.23602
  1   296     -2.50383    0.22892
  1   297     -2.39736    0.19731


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00105    0.04225
  1 Cu    0.00301    0.00065    0.04132
  2 Cu    0.00046   -0.00160    0.04223
  3 Cu    0.00152    0.00199    0.04384
  4 Cu    0.00642    0.00033   -0.02712
  5 Cu    0.00341    0.01084   -0.01365
  6 Cu   -0.00007   -0.00270   -0.02618
  7 Cu   -0.00024    0.00450   -0.00349
  8 Cu   -0.00090   -0.00210    0.00064
  9 Cu   -0.00055   -0.00107    0.00024
 10 Cu   -0.00015   -0.00197   -0.00007
 11 Cu    0.00052   -0.00070    0.00044
 12 Cu   -0.00141   -0.00373    0.00224
 13 Cu    0.00452   -0.00786   -0.01157
 14 Cu    0.00179   -0.00052   -0.00499
 15 Cu    0.00071   -0.00517   -0.00488
 16 Cu    0.00096    0.00048    0.04412
 17 Cu    0.00245    0.00084    0.03724
 18 Cu    0.00035    0.00256    0.04018
 19 Cu   -0.00135    0.00189    0.04172
 20 Cu   -0.00059   -0.00169   -0.00199
 21 Cu    0.00642    0.01037   -0.00853
 22 Cu   -0.00714    0.01285   -0.01150
 23 Cu   -0.00004    0.00054   -0.00062
 24 Cu    0.00037   -0.00180    0.00289
 25 Cu    0.00025   -0.00173    0.00241
 26 Cu    0.00035   -0.00257    0.00272
 27 Cu   -0.00048   -0.00337    0.00223
 28 Cu    0.00135   -0.00432    0.00169
 29 Cu    0.00026   -0.00284    0.00212
 30 Cu    0.00032    0.00135    0.04515
 31 Cu   -0.00298    0.00082    0.04166
 32 Cu   -0.00068    0.00460   -0.00040
 33 Cu   -0.00477    0.00024   -0.04129
 34 Cu    0.00255   -0.00247   -0.00088
 35 Cu    0.00048   -0.00073    0.00207
 36 Cu    0.00037   -0.00350    0.00393
 37 Cu    0.00019   -0.00391    0.00171
 38 Cu    0.00022    0.00427    0.03843
 39 Cu   -0.00002    0.00126    0.04488
 40 Cu   -0.00528    0.01144   -0.01462
 41 Cu    0.00766    0.01141   -0.01658
 42 Cu    0.00239    0.00973   -0.02806
 43 Cu   -0.00006   -0.00210    0.00213
 44 Cu    0.00005   -0.00177    0.00276
 45 Cu    0.00079   -0.00263    0.00127
 46 Cu    0.00060   -0.00101    0.00282
 47 Cu    0.00012   -0.00328    0.00171
 48 H    -0.02507    0.00306    0.00012
 49 H    -0.01199    0.00076   -0.01448
 50 H     0.00478   -0.00620   -0.02665
 51 H    -0.01609    0.01277    0.03772
 52 H     0.00575    0.05357    0.09891
 53 H    -0.02845    0.00910   -0.01366
 54 H    -0.00775   -0.00852   -0.03413
 55 H    -0.01000   -0.00418   -0.01907
 56 H     0.01961   -0.03864    0.09484
 57 H    -0.00199    0.00514   -0.02447
 58 H     0.00035    0.01004   -0.00325
 59 H    -0.00521    0.03004   -0.00031
 60 H    -0.00442    0.02402   -0.00591
 61 H     0.00503    0.00867   -0.00231
 62 H     0.00268    0.01697   -0.00002
 63 H    -0.02904   -0.03395   -0.03358
 64 H     0.02454   -0.03419    0.01711
 65 O    -0.03392   -0.00380   -0.00526
 66 O    -0.01100    0.02133    0.07424
 67 O     0.00344    0.01183    0.00213
 68 O     0.00438   -0.01816    0.01550
 69 O    -0.00466    0.00917   -0.00279
 70 O     0.00069    0.02661    0.00007
 71 O    -0.01646   -0.00591   -0.02537
 72 O    -0.00600    0.11897    0.01947

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165031    1.489679   14.199018    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447499    3.710053   14.188674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735876    1.489895   14.201932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023330    3.710040   14.196054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305752    4.454410   16.309299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018498    2.237916   16.326482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458485   16.271736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451044    2.236531   16.309020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733521    5.942576   14.194872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021693    8.167348   14.201108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304656    5.937701   14.205165    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587129    8.166349   14.201138    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593272    6.685591   16.304335    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304024    8.917741   16.314533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017904    6.688936   16.298183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302093    1.487385   14.202583    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587234    3.711038   14.193533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162001    4.458593   16.280463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588883    2.233779   16.304788    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164524    5.941812   14.194664    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449169    8.167640   14.195708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733546    8.913620   16.299152    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446347    6.688167   16.300627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163799    8.914540   16.296019    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172101    1.272905   20.072833    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119170    2.126940   18.985521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857765    2.129535   20.682383    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838851    4.140787   19.660192    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975216    3.827704   18.573358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641479    3.603151   19.951542    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936148    4.679673   18.844579    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434678    1.276203   20.635955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410826    2.947408   20.383648    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400033    5.896467   20.703003    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699929    6.602200   20.936928    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806466    8.823879   20.053088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997444    8.875018   19.005347    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626892    7.955625   20.410216    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996623    8.607428   18.984233    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626914    5.650335   20.255484    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520130    7.203851   20.517287    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317743    2.130307   19.966549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848608    4.017767   19.556708    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095183    8.795040   19.959051    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863107    2.169122   20.988912    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012362    6.735767   21.051330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827607    8.870529   19.989101    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152909    4.459094   19.794628    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977979    6.376676   20.832092    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:55  -5.89   +inf  -266.931626    2             
iter:   2  12:38:58  -6.06  -4.05  -266.931665    2             
iter:   3  12:40:01  -6.86  -4.17  -266.931436    2             
iter:   4  12:41:04  -6.91  -4.87  -266.931423    2             
iter:   5  12:42:07  -7.58  -5.07  -266.931426    2             

Converged after 5 iterations.

Dipole moment: (30.793354, 13.861618, 0.067604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.782564
Potential:     +464.415198
External:        +0.000000
XC:            -122.210948
Entropy (-ST):   -0.552569
Local:          +10.923173
--------------------------
Free energy:   -267.207710
Extrapolated:  -266.931426

Fermi level: -2.26530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50443    0.22904
  0   295     -2.47826    0.22344
  0   296     -2.45185    0.21648
  0   297     -2.30362    0.14866

  1   294     -2.56532    0.23815
  1   295     -2.54790    0.23602
  1   296     -2.50382    0.22892
  1   297     -2.39727    0.19728


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00103    0.04199
  1 Cu    0.00291    0.00076    0.04106
  2 Cu    0.00052   -0.00161    0.04197
  3 Cu    0.00155    0.00207    0.04341
  4 Cu    0.00648    0.00020   -0.02787
  5 Cu    0.00343    0.01082   -0.01417
  6 Cu   -0.00012   -0.00281   -0.02689
  7 Cu   -0.00021    0.00448   -0.00391
  8 Cu   -0.00089   -0.00221    0.00058
  9 Cu   -0.00054   -0.00125    0.00022
 10 Cu   -0.00011   -0.00206   -0.00011
 11 Cu    0.00041   -0.00100   -0.00002
 12 Cu   -0.00108   -0.00433    0.00000
 13 Cu    0.00410   -0.00935   -0.01177
 14 Cu    0.00089   -0.00129   -0.00681
 15 Cu    0.00078   -0.00587   -0.00469
 16 Cu    0.00096    0.00050    0.04372
 17 Cu    0.00249    0.00073    0.03696
 18 Cu    0.00030    0.00253    0.03967
 19 Cu   -0.00137    0.00180    0.04142
 20 Cu   -0.00057   -0.00154   -0.00248
 21 Cu    0.00647    0.01037   -0.00937
 22 Cu   -0.00719    0.01290   -0.01231
 23 Cu   -0.00019    0.00068   -0.00092
 24 Cu    0.00043   -0.00156    0.00277
 25 Cu    0.00037   -0.00149    0.00188
 26 Cu    0.00035   -0.00243    0.00258
 27 Cu   -0.00011   -0.00198    0.00137
 28 Cu    0.00123   -0.00410    0.00272
 29 Cu    0.00008   -0.00098    0.00126
 30 Cu    0.00031    0.00134    0.04496
 31 Cu   -0.00292    0.00095    0.04138
 32 Cu   -0.00073    0.00454   -0.00080
 33 Cu   -0.00479    0.00013   -0.04207
 34 Cu    0.00251   -0.00268   -0.00110
 35 Cu    0.00059   -0.00093    0.00171
 36 Cu    0.00094   -0.00400    0.00233
 37 Cu    0.00055   -0.00515    0.00147
 38 Cu    0.00027    0.00427    0.03790
 39 Cu   -0.00003    0.00113    0.04447
 40 Cu   -0.00533    0.01157   -0.01516
 41 Cu    0.00770    0.01157   -0.01717
 42 Cu    0.00238    0.00976   -0.02892
 43 Cu   -0.00001   -0.00193    0.00195
 44 Cu   -0.00000   -0.00166    0.00270
 45 Cu    0.00098   -0.00226    0.00236
 46 Cu    0.00041   -0.00001    0.00217
 47 Cu    0.00005   -0.00297    0.00254
 48 H    -0.02491    0.00256    0.00005
 49 H    -0.01193    0.00039   -0.01463
 50 H     0.00470   -0.00664   -0.02663
 51 H    -0.01650    0.01260    0.03765
 52 H     0.00567    0.05322    0.09834
 53 H    -0.02849    0.00859   -0.01362
 54 H    -0.00767   -0.00853   -0.03428
 55 H    -0.01006   -0.00473   -0.01922
 56 H     0.01961   -0.03920    0.09489
 57 H    -0.00214    0.00567   -0.02424
 58 H    -0.00000    0.01049   -0.00324
 59 H    -0.00485    0.02998   -0.00034
 60 H    -0.00435    0.02396   -0.00562
 61 H     0.00505    0.00904   -0.00247
 62 H     0.00264    0.01707    0.00021
 63 H    -0.02677   -0.02879   -0.02973
 64 H     0.02157   -0.02832    0.01501
 65 O    -0.03358   -0.00481   -0.00569
 66 O    -0.01227    0.02031    0.07405
 67 O     0.00243    0.01208    0.00229
 68 O     0.00455   -0.01941    0.01528
 69 O    -0.00509    0.00947   -0.00251
 70 O     0.00196    0.02586    0.00025
 71 O    -0.01592   -0.00623   -0.02581
 72 O    -0.00601    0.10975    0.01692

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
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 |    | 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     1.165030    1.489680   14.199020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447498    3.710055   14.188676    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735875    1.489897   14.201934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023329    3.710042   14.196056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305750    4.454411   16.309297    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018497    2.237915   16.326482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458486   16.271737    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451043    2.236530   16.309019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733520    5.942576   14.194874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021692    8.167348   14.201110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304655    5.937702   14.205167    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587128    8.166350   14.201139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593270    6.685596   16.304334    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304022    8.917743   16.314533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017903    6.688940   16.298182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302092    1.487387   14.202585    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587234    3.711040   14.193536    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161998    4.458594   16.280467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588881    2.233777   16.304786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164523    5.941811   14.194666    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449169    8.167640   14.195710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733546    8.913622   16.299150    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446346    6.688172   16.300627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163797    8.914542   16.296018    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172102    1.272899   20.072836    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119179    2.126938   18.985520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857767    2.129531   20.682384    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838859    4.140779   19.660194    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975219    3.827703   18.573360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641485    3.603147   19.951559    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936154    4.679679   18.844599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434682    1.276208   20.635954    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410828    2.947419   20.383639    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400039    5.896450   20.703014    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699924    6.602186   20.936928    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806461    8.823873   20.053089    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997441    8.875014   19.005345    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626894    7.955603   20.410217    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996618    8.607409   18.984233    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626882    5.650256   20.255424    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520169    7.203770   20.517318    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317750    2.130300   19.966552    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848613    4.017754   19.556703    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095187    8.795016   19.959052    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863108    2.169116   20.988907    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012376    6.735762   21.051332    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827612    8.870509   19.989107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152940    4.459070   19.794640    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977973    6.376833   20.832123    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:48  -7.38   +inf  -266.931452    2             
iter:   2  12:44:51  -7.97  -4.97  -266.931459    2             
iter:   3  12:45:54  -8.97  -4.92  -266.931450    2             

Converged after 3 iterations.

Dipole moment: (30.794570, 13.864138, 0.066924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.663592
Potential:     +464.308119
External:        +0.000000
XC:            -122.222764
Entropy (-ST):   -0.552556
Local:          +10.923065
--------------------------
Free energy:   -267.207728
Extrapolated:  -266.931450

Fermi level: -2.26533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50444    0.22904
  0   295     -2.47827    0.22343
  0   296     -2.45186    0.21648
  0   297     -2.30363    0.14865

  1   294     -2.56532    0.23814
  1   295     -2.54792    0.23601
  1   296     -2.50382    0.22892
  1   297     -2.39740    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00102    0.04388
  1 Cu    0.00282    0.00104    0.04285
  2 Cu    0.00057   -0.00161    0.04387
  3 Cu    0.00157    0.00238    0.04518
  4 Cu    0.00647    0.00021   -0.02788
  5 Cu    0.00344    0.01079   -0.01396
  6 Cu   -0.00015   -0.00278   -0.02682
  7 Cu   -0.00021    0.00442   -0.00366
  8 Cu   -0.00092   -0.00237   -0.00028
  9 Cu   -0.00041   -0.00118   -0.00004
 10 Cu   -0.00006   -0.00210   -0.00097
 11 Cu    0.00055   -0.00079    0.00012
 12 Cu   -0.00151   -0.00371    0.00365
 13 Cu    0.00441   -0.00701   -0.01040
 14 Cu    0.00177   -0.00053   -0.00324
 15 Cu    0.00082   -0.00435   -0.00353
 16 Cu    0.00095    0.00052    0.04546
 17 Cu    0.00254    0.00047    0.03882
 18 Cu    0.00023    0.00249    0.04140
 19 Cu   -0.00141    0.00152    0.04327
 20 Cu   -0.00055   -0.00157   -0.00223
 21 Cu    0.00651    0.01041   -0.00930
 22 Cu   -0.00723    0.01296   -0.01229
 23 Cu    0.00009    0.00070   -0.00095
 24 Cu    0.00049   -0.00178    0.00183
 25 Cu    0.00025   -0.00152    0.00194
 26 Cu    0.00031   -0.00258    0.00170
 27 Cu   -0.00037   -0.00411    0.00335
 28 Cu    0.00143   -0.00446    0.00239
 29 Cu    0.00020   -0.00364    0.00321
 30 Cu    0.00031    0.00134    0.04691
 31 Cu   -0.00286    0.00122    0.04318
 32 Cu   -0.00074    0.00445   -0.00056
 33 Cu   -0.00476    0.00015   -0.04210
 34 Cu    0.00250   -0.00266   -0.00189
 35 Cu    0.00032   -0.00079    0.00167
 36 Cu    0.00051   -0.00339    0.00575
 37 Cu    0.00022   -0.00318    0.00287
 38 Cu    0.00036    0.00426    0.03963
 39 Cu   -0.00005    0.00084    0.04626
 40 Cu   -0.00540    0.01157   -0.01498
 41 Cu    0.00775    0.01157   -0.01696
 42 Cu    0.00238    0.00975   -0.02900
 43 Cu   -0.00017   -0.00179    0.00177
 44 Cu   -0.00001   -0.00171    0.00185
 45 Cu    0.00067   -0.00270    0.00204
 46 Cu    0.00057   -0.00177    0.00412
 47 Cu    0.00017   -0.00343    0.00242
 48 H    -0.02506    0.00292    0.00017
 49 H    -0.01184    0.00070   -0.01414
 50 H     0.00472   -0.00647   -0.02662
 51 H    -0.01641    0.01262    0.03760
 52 H     0.00580    0.05338    0.09815
 53 H    -0.02838    0.00878   -0.01364
 54 H    -0.00755   -0.00863   -0.03383
 55 H    -0.01015   -0.00483   -0.01921
 56 H     0.01969   -0.03919    0.09491
 57 H    -0.00242    0.00611   -0.02394
 58 H    -0.00039    0.01054   -0.00321
 59 H    -0.00462    0.02987   -0.00020
 60 H    -0.00440    0.02385   -0.00527
 61 H     0.00492    0.00857   -0.00226
 62 H     0.00265    0.01680    0.00011
 63 H    -0.02360   -0.02153   -0.02426
 64 H     0.01818   -0.02163    0.01293
 65 O    -0.03379   -0.00404   -0.00560
 66 O    -0.01082    0.02091    0.07409
 67 O     0.00333    0.01132    0.00195
 68 O     0.00471   -0.01877    0.01565
 69 O    -0.00383    0.00880   -0.00260
 70 O     0.00047    0.02652   -0.00038
 71 O    -0.01594   -0.00538   -0.02614
 72 O    -0.00551    0.10486    0.01640

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165029    1.489682   14.199022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447496    3.710057   14.188678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735874    1.489898   14.201936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023328    3.710044   14.196059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305747    4.454414   16.309297    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018496    2.237915   16.326484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458488   16.271740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451042    2.236529   16.309019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733519    5.942577   14.194877    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021691    8.167349   14.201112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304654    5.937702   14.205169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587127    8.166351   14.201141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593267    6.685601   16.304334    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304020    8.917746   16.314533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017902    6.688945   16.298182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302091    1.487389   14.202588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587233    3.711043   14.193539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161995    4.458596   16.280475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588878    2.233777   16.304785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164522    5.941811   14.194669    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449168    8.167640   14.195712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733545    8.913624   16.299147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446344    6.688178   16.300627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163795    8.914544   16.296016    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172104    1.272892   20.072840    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119191    2.126936   18.985518    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857770    2.129526   20.682384    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838869    4.140768   19.660198    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975223    3.827701   18.573364    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641493    3.603143   19.951583    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936162    4.679689   18.844627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434688    1.276214   20.635951    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410831    2.947433   20.383626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400047    5.896426   20.703029    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699918    6.602168   20.936927    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806455    8.823866   20.053090    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997435    8.875007   19.005342    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626897    7.955575   20.410217    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996612    8.607384   18.984234    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626844    5.650159   20.255349    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520217    7.203668   20.517356    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317759    2.130291   19.966556    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848621    4.017738   19.556696    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095194    8.794983   19.959054    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863108    2.169108   20.988900    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012394    6.735754   21.051334    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827618    8.870482   19.989114    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152981    4.459039   19.794655    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977967    6.377036   20.832163    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:53  -6.31   +inf  -266.931532    2             
iter:   2  12:50:56  -6.23  -4.08  -266.931617    2             
iter:   3  12:51:59  -6.94  -4.26  -266.931444    2             
iter:   4  12:53:02  -7.65  -4.67  -266.931453    2             

Converged after 4 iterations.

Dipole moment: (30.796644, 13.868048, 0.068307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.856838
Potential:     +464.481885
External:        +0.000000
XC:            -122.203169
Entropy (-ST):   -0.552580
Local:          +10.922961
--------------------------
Free energy:   -267.207743
Extrapolated:  -266.931453

Fermi level: -2.26516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50434    0.22905
  0   295     -2.47814    0.22344
  0   296     -2.45172    0.21649
  0   297     -2.30347    0.14866

  1   294     -2.56518    0.23815
  1   295     -2.54769    0.23601
  1   296     -2.50368    0.22892
  1   297     -2.39704    0.19725


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00105    0.04090
  1 Cu    0.00297    0.00061    0.04000
  2 Cu    0.00049   -0.00162    0.04088
  3 Cu    0.00154    0.00193    0.04241
  4 Cu    0.00646    0.00020   -0.02797
  5 Cu    0.00342    0.01084   -0.01438
  6 Cu   -0.00009   -0.00282   -0.02709
  7 Cu   -0.00022    0.00451   -0.00416
  8 Cu   -0.00084   -0.00229    0.00016
  9 Cu   -0.00063   -0.00147   -0.00089
 10 Cu   -0.00015   -0.00221   -0.00056
 11 Cu    0.00035   -0.00129   -0.00129
 12 Cu   -0.00092   -0.00468   -0.00284
 13 Cu    0.00402   -0.01067   -0.01407
 14 Cu    0.00061   -0.00159   -0.01012
 15 Cu    0.00075   -0.00701   -0.00699
 16 Cu    0.00096    0.00049    0.04273
 17 Cu    0.00245    0.00087    0.03587
 18 Cu    0.00034    0.00253    0.03872
 19 Cu   -0.00135    0.00194    0.04033
 20 Cu   -0.00058   -0.00154   -0.00276
 21 Cu    0.00644    0.01036   -0.00955
 22 Cu   -0.00715    0.01288   -0.01246
 23 Cu   -0.00035    0.00087   -0.00207
 24 Cu    0.00041   -0.00125    0.00234
 25 Cu    0.00042   -0.00130    0.00075
 26 Cu    0.00038   -0.00218    0.00212
 27 Cu    0.00006   -0.00082   -0.00110
 28 Cu    0.00121   -0.00384    0.00092
 29 Cu   -0.00001    0.00032   -0.00118
 30 Cu    0.00031    0.00134    0.04386
 31 Cu   -0.00297    0.00080    0.04031
 32 Cu   -0.00072    0.00461   -0.00104
 33 Cu   -0.00480    0.00013   -0.04217
 34 Cu    0.00252   -0.00287   -0.00161
 35 Cu    0.00074   -0.00118    0.00052
 36 Cu    0.00108   -0.00434   -0.00091
 37 Cu    0.00070   -0.00634   -0.00084
 38 Cu    0.00024    0.00427    0.03698
 39 Cu   -0.00002    0.00127    0.04345
 40 Cu   -0.00531    0.01155   -0.01539
 41 Cu    0.00769    0.01157   -0.01741
 42 Cu    0.00236    0.00974   -0.02900
 43 Cu    0.00010   -0.00182    0.00086
 44 Cu    0.00000   -0.00145    0.00225
 45 Cu    0.00097   -0.00200    0.00067
 46 Cu    0.00035    0.00110   -0.00028
 47 Cu    0.00010   -0.00268    0.00087
 48 H    -0.02464    0.00211    0.00008
 49 H    -0.01181    0.00024   -0.01449
 50 H     0.00458   -0.00679   -0.02658
 51 H    -0.01711    0.01256    0.03782
 52 H     0.00593    0.05291    0.09711
 53 H    -0.02861    0.00797   -0.01347
 54 H    -0.00758   -0.00861   -0.03402
 55 H    -0.01043   -0.00559   -0.01954
 56 H     0.01989   -0.03999    0.09527
 57 H    -0.00274    0.00691   -0.02354
 58 H    -0.00083    0.01087   -0.00323
 59 H    -0.00391    0.02994   -0.00041
 60 H    -0.00450    0.02391   -0.00480
 61 H     0.00511    0.00918   -0.00256
 62 H     0.00271    0.01703    0.00041
 63 H    -0.01940   -0.01254   -0.01710
 64 H     0.01268   -0.01145    0.00904
 65 O    -0.03350   -0.00452   -0.00558
 66 O    -0.01173    0.02166    0.07689
 67 O     0.00250    0.01225    0.00250
 68 O     0.00486   -0.01817    0.01521
 69 O    -0.00367    0.00744   -0.00257
 70 O     0.00094    0.02719   -0.00048
 71 O    -0.01580   -0.00561   -0.02518
 72 O    -0.00539    0.08312    0.01130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165028    1.489685   14.199025    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447494    3.710060   14.188681    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735872    1.489901   14.201939    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023327    3.710047   14.196061    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305744    4.454417   16.309292    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018494    2.237913   16.326483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458490   16.271741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451040    2.236526   16.309017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733518    5.942578   14.194880    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021690    8.167350   14.201115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304653    5.937704   14.205171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587125    8.166352   14.201143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593263    6.685610   16.304331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304017    8.917750   16.314531    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017901    6.688953   16.298178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302089    1.487392   14.202590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587233    3.711046   14.193541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161991    4.458599   16.280480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588874    2.233775   16.304781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164521    5.941811   14.194671    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449166    8.167641   14.195714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733544    8.913627   16.299142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446343    6.688186   16.300626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163793    8.914547   16.296012    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172107    1.272882   20.072845    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119208    2.126933   18.985516    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857774    2.129519   20.682385    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838882    4.140755   19.660203    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975228    3.827699   18.573366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641503    3.603136   19.951612    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936172    4.679700   18.844661    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434695    1.276222   20.635948    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410835    2.947451   20.383610    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400056    5.896397   20.703049    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699909    6.602145   20.936926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806448    8.823856   20.053091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997429    8.874999   19.005339    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626900    7.955538   20.410219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996604    8.607351   18.984235    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626801    5.650049   20.255265    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520270    7.203552   20.517400    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317772    2.130280   19.966561    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848630    4.017718   19.556690    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095202    8.794942   19.959056    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863110    2.169100   20.988891    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012417    6.735742   21.051337    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827626    8.870450   19.989122    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153034    4.458999   19.794675    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977959    6.377271   20.832210    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:46  -5.74   +inf  -266.932829    2             
iter:   2  12:56:49  -5.37  -3.67  -266.932126    2             
iter:   3  12:57:52  -6.20  -3.80  -266.931492    2             
iter:   4  12:58:55  -7.20  -4.52  -266.931476    2             
iter:   5  12:59:58  -7.83  -4.94  -266.931457    1             

Converged after 5 iterations.

Dipole moment: (30.798647, 13.872347, 0.068049) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.720354
Potential:     +464.358745
External:        +0.000000
XC:            -122.216659
Entropy (-ST):   -0.552581
Local:          +10.923102
--------------------------
Free energy:   -267.207748
Extrapolated:  -266.931457

Fermi level: -2.26529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50445    0.22905
  0   295     -2.47825    0.22344
  0   296     -2.45184    0.21649
  0   297     -2.30360    0.14865

  1   294     -2.56530    0.23814
  1   295     -2.54786    0.23601
  1   296     -2.50380    0.22892
  1   297     -2.39718    0.19725


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00104    0.04118
  1 Cu    0.00293    0.00073    0.04025
  2 Cu    0.00051   -0.00161    0.04117
  3 Cu    0.00155    0.00207    0.04270
  4 Cu    0.00645    0.00025   -0.02836
  5 Cu    0.00342    0.01084   -0.01465
  6 Cu   -0.00010   -0.00276   -0.02742
  7 Cu   -0.00024    0.00448   -0.00443
  8 Cu   -0.00088   -0.00222   -0.00054
  9 Cu   -0.00051   -0.00121   -0.00069
 10 Cu   -0.00012   -0.00204   -0.00126
 11 Cu    0.00051   -0.00086   -0.00067
 12 Cu   -0.00132   -0.00397    0.00046
 13 Cu    0.00436   -0.00791   -0.01288
 14 Cu    0.00147   -0.00079   -0.00672
 15 Cu    0.00079   -0.00498   -0.00601
 16 Cu    0.00095    0.00048    0.04304
 17 Cu    0.00248    0.00076    0.03618
 18 Cu    0.00031    0.00250    0.03907
 19 Cu   -0.00137    0.00181    0.04064
 20 Cu   -0.00058   -0.00159   -0.00300
 21 Cu    0.00646    0.01039   -0.00985
 22 Cu   -0.00719    0.01291   -0.01282
 23 Cu   -0.00005    0.00068   -0.00163
 24 Cu    0.00044   -0.00167    0.00163
 25 Cu    0.00028   -0.00157    0.00132
 26 Cu    0.00034   -0.00249    0.00146
 27 Cu   -0.00024   -0.00333    0.00068
 28 Cu    0.00139   -0.00431    0.00061
 29 Cu    0.00015   -0.00266    0.00054
 30 Cu    0.00031    0.00134    0.04416
 31 Cu   -0.00294    0.00091    0.04058
 32 Cu   -0.00071    0.00457   -0.00131
 33 Cu   -0.00479    0.00017   -0.04258
 34 Cu    0.00253   -0.00261   -0.00219
 35 Cu    0.00046   -0.00086    0.00097
 36 Cu    0.00062   -0.00361    0.00235
 37 Cu    0.00032   -0.00397    0.00032
 38 Cu    0.00027    0.00424    0.03732
 39 Cu   -0.00003    0.00115    0.04374
 40 Cu   -0.00534    0.01155   -0.01569
 41 Cu    0.00771    0.01155   -0.01767
 42 Cu    0.00238    0.00975   -0.02945
 43 Cu   -0.00005   -0.00190    0.00116
 44 Cu    0.00001   -0.00168    0.00156
 45 Cu    0.00078   -0.00259    0.00011
 46 Cu    0.00050   -0.00109    0.00139
 47 Cu    0.00011   -0.00326    0.00044
 48 H    -0.02480    0.00244    0.00019
 49 H    -0.01173    0.00053   -0.01387
 50 H     0.00460   -0.00664   -0.02656
 51 H    -0.01704    0.01264    0.03776
 52 H     0.00607    0.05310    0.09682
 53 H    -0.02851    0.00816   -0.01361
 54 H    -0.00745   -0.00880   -0.03351
 55 H    -0.01063   -0.00591   -0.01962
 56 H     0.02004   -0.04014    0.09542
 57 H    -0.00314    0.00765   -0.02320
 58 H    -0.00135    0.01093   -0.00326
 59 H    -0.00352    0.02987   -0.00026
 60 H    -0.00451    0.02383   -0.00438
 61 H     0.00487    0.00872   -0.00228
 62 H     0.00270    0.01683    0.00027
 63 H    -0.01417   -0.00185   -0.00835
 64 H     0.00697   -0.00118    0.00507
 65 O    -0.03386   -0.00398   -0.00551
 66 O    -0.01060    0.02213    0.07706
 67 O     0.00289    0.01175    0.00234
 68 O     0.00497   -0.01731    0.01560
 69 O    -0.00183    0.00682   -0.00316
 70 O    -0.00065    0.02780   -0.00113
 71 O    -0.01598   -0.00455   -0.02579
 72 O    -0.00384    0.05775    0.00665

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165027    1.489688   14.199027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447491    3.710064   14.188683    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735870    1.489903   14.201941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023325    3.710050   14.196064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305739    4.454421   16.309287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018491    2.237912   16.326481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458493   16.271741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451038    2.236524   16.309014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733516    5.942578   14.194884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021688    8.167351   14.201117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304652    5.937705   14.205173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587124    8.166354   14.201145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593258    6.685619   16.304327    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304014    8.917754   16.314527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017899    6.688962   16.298174    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302087    1.487396   14.202593    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587232    3.711050   14.193544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161986    4.458602   16.280487    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588870    2.233773   16.304776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164519    5.941811   14.194674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449164    8.167641   14.195716    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733543    8.913630   16.299134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446340    6.688196   16.300624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163789    8.914551   16.296007    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172111    1.272869   20.072851    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119227    2.126930   18.985514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857779    2.129510   20.682387    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838897    4.140738   19.660209    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975235    3.827695   18.573367    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641516    3.603128   19.951649    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936184    4.679714   18.844704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434703    1.276229   20.635944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410840    2.947472   20.383591    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400067    5.896363   20.703073    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699897    6.602117   20.936925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806441    8.823843   20.053093    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997421    8.874988   19.005336    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626905    7.955494   20.410220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996595    8.607312   18.984236    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626757    5.649935   20.255177    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520324    7.203432   20.517447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317787    2.130266   19.966567    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848643    4.017695   19.556684    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095212    8.794891   19.959058    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863112    2.169091   20.988881    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012441    6.735727   21.051340    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827633    8.870411   19.989131    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153099    4.458952   19.794700    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977950    6.377518   20.832258    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:43  -5.74   +inf  -266.932837    2             
iter:   2  13:03:46  -5.37  -3.69  -266.932127    2             
iter:   3  13:04:49  -6.23  -3.79  -266.931472    2             
iter:   4  13:05:52  -7.32  -4.83  -266.931466    2             
iter:   5  13:06:55  -7.87  -5.04  -266.931454    2             

Converged after 5 iterations.

Dipole moment: (30.801286, 13.877853, 0.067802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.749886
Potential:     +464.385025
External:        +0.000000
XC:            -122.213379
Entropy (-ST):   -0.552575
Local:          +10.923073
--------------------------
Free energy:   -267.207742
Extrapolated:  -266.931454

Fermi level: -2.26534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50448    0.22904
  0   295     -2.47830    0.22344
  0   296     -2.45189    0.21648
  0   297     -2.30365    0.14865

  1   294     -2.56535    0.23814
  1   295     -2.54791    0.23601
  1   296     -2.50385    0.22892
  1   297     -2.39726    0.19726


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00105    0.04124
  1 Cu    0.00297    0.00059    0.04044
  2 Cu    0.00049   -0.00161    0.04123
  3 Cu    0.00154    0.00192    0.04284
  4 Cu    0.00645    0.00029   -0.02795
  5 Cu    0.00342    0.01085   -0.01450
  6 Cu   -0.00009   -0.00272   -0.02704
  7 Cu   -0.00023    0.00450   -0.00428
  8 Cu   -0.00088   -0.00205    0.00000
  9 Cu   -0.00056   -0.00115   -0.00031
 10 Cu   -0.00012   -0.00191   -0.00071
 11 Cu    0.00044   -0.00089   -0.00052
 12 Cu   -0.00112   -0.00420   -0.00016
 13 Cu    0.00422   -0.00873   -0.01259
 14 Cu    0.00105   -0.00108   -0.00730
 15 Cu    0.00076   -0.00542   -0.00563
 16 Cu    0.00096    0.00048    0.04321
 17 Cu    0.00246    0.00089    0.03634
 18 Cu    0.00034    0.00252    0.03920
 19 Cu   -0.00135    0.00195    0.04079
 20 Cu   -0.00059   -0.00163   -0.00279
 21 Cu    0.00645    0.01037   -0.00941
 22 Cu   -0.00718    0.01287   -0.01236
 23 Cu   -0.00018    0.00055   -0.00143
 24 Cu    0.00043   -0.00166    0.00217
 25 Cu    0.00034   -0.00166    0.00145
 26 Cu    0.00036   -0.00253    0.00199
 27 Cu   -0.00012   -0.00264    0.00071
 28 Cu    0.00131   -0.00418    0.00156
 29 Cu    0.00009   -0.00175    0.00060
 30 Cu    0.00031    0.00134    0.04419
 31 Cu   -0.00296    0.00078    0.04074
 32 Cu   -0.00071    0.00461   -0.00116
 33 Cu   -0.00480    0.00022   -0.04216
 34 Cu    0.00253   -0.00253   -0.00168
 35 Cu    0.00059   -0.00084    0.00122
 36 Cu    0.00086   -0.00386    0.00179
 37 Cu    0.00049   -0.00460    0.00067
 38 Cu    0.00024    0.00426    0.03745
 39 Cu   -0.00002    0.00129    0.04394
 40 Cu   -0.00531    0.01149   -0.01545
 41 Cu    0.00769    0.01149   -0.01745
 42 Cu    0.00238    0.00975   -0.02894
 43 Cu    0.00002   -0.00208    0.00146
 44 Cu    0.00002   -0.00175    0.00208
 45 Cu    0.00090   -0.00238    0.00121
 46 Cu    0.00044   -0.00059    0.00146
 47 Cu    0.00007   -0.00306    0.00147
 48 H    -0.02461    0.00209    0.00018
 49 H    -0.01164    0.00039   -0.01372
 50 H     0.00452   -0.00680   -0.02656
 51 H    -0.01745    0.01257    0.03782
 52 H     0.00619    0.05289    0.09617
 53 H    -0.02856    0.00770   -0.01360
 54 H    -0.00735   -0.00891   -0.03334
 55 H    -0.01089   -0.00658   -0.01988
 56 H     0.02021   -0.04075    0.09563
 57 H    -0.00352    0.00848   -0.02278
 58 H    -0.00190    0.01126   -0.00328
 59 H    -0.00287    0.02982   -0.00031
 60 H    -0.00458    0.02379   -0.00379
 61 H     0.00490    0.00891   -0.00238
 62 H     0.00274    0.01684    0.00049
 63 H    -0.00918    0.00902    0.00017
 64 H     0.00079    0.01046    0.00080
 65 O    -0.03386   -0.00390   -0.00621
 66 O    -0.01051    0.02262    0.07755
 67 O     0.00264    0.01184    0.00204
 68 O     0.00521   -0.01659    0.01537
 69 O    -0.00104    0.00550   -0.00324
 70 O    -0.00091    0.02844   -0.00197
 71 O    -0.01592   -0.00415   -0.02635
 72 O    -0.00326    0.03672    0.00220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165026    1.489692   14.199030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447488    3.710068   14.188687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735868    1.489907   14.201944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023323    3.710054   14.196067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305734    4.454425   16.309281    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018488    2.237910   16.326479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458496   16.271740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451036    2.236521   16.309010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733514    5.942579   14.194888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021687    8.167352   14.201119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304650    5.937707   14.205175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587121    8.166355   14.201146    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593253    6.685630   16.304322    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304009    8.917760   16.314523    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017898    6.688973   16.298168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302085    1.487400   14.202597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587232    3.711055   14.193548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161981    4.458606   16.280494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588864    2.233770   16.304770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164517    5.941811   14.194677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449163    8.167642   14.195719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733542    8.913634   16.299125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446338    6.688208   16.300620    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163785    8.914555   16.296000    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172115    1.272854   20.072859    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119251    2.126925   18.985512    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857784    2.129499   20.682388    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838914    4.140717   19.660216    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975243    3.827690   18.573367    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641531    3.603117   19.951692    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936199    4.679730   18.844756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434713    1.276237   20.635938    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410846    2.947495   20.383568    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400079    5.896325   20.703103    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699882    6.602085   20.936924    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806434    8.823828   20.053095    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997411    8.874976   19.005334    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626910    7.955441   20.410222    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996583    8.607264   18.984238    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626718    5.649825   20.255095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520374    7.203316   20.517492    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317805    2.130251   19.966574    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848660    4.017669   19.556680    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095223    8.794831   19.959061    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863115    2.169081   20.988868    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012468    6.735705   21.051343    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827641    8.870366   19.989140    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153176    4.458897   19.794728    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977943    6.377758   20.832305    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -5.99   +inf  -266.932100    2             
iter:   2  13:09:52  -5.73  -3.87  -266.931696    2             
iter:   3  13:10:55  -6.55  -3.96  -266.931447    2             
iter:   4  13:11:58  -7.26  -4.99  -266.931442    2             
iter:   5  13:13:01  -8.03  -5.34  -266.931436    2             

Converged after 5 iterations.

Dipole moment: (30.804121, 13.884290, 0.067659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.749098
Potential:     +464.384103
External:        +0.000000
XC:            -122.213280
Entropy (-ST):   -0.552573
Local:          +10.923124
--------------------------
Free energy:   -267.207723
Extrapolated:  -266.931436

Fermi level: -2.26541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50454    0.22904
  0   295     -2.47836    0.22344
  0   296     -2.45195    0.21648
  0   297     -2.30371    0.14865

  1   294     -2.56542    0.23814
  1   295     -2.54799    0.23601
  1   296     -2.50391    0.22892
  1   297     -2.39733    0.19726


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00104    0.04144
  1 Cu    0.00295    0.00064    0.04060
  2 Cu    0.00050   -0.00161    0.04143
  3 Cu    0.00154    0.00197    0.04302
  4 Cu    0.00645    0.00025   -0.02794
  5 Cu    0.00342    0.01083   -0.01436
  6 Cu   -0.00009   -0.00276   -0.02700
  7 Cu   -0.00023    0.00448   -0.00414
  8 Cu   -0.00088   -0.00216   -0.00006
  9 Cu   -0.00052   -0.00122   -0.00025
 10 Cu   -0.00012   -0.00199   -0.00077
 11 Cu    0.00047   -0.00092   -0.00037
 12 Cu   -0.00120   -0.00411    0.00064
 13 Cu    0.00429   -0.00824   -0.01222
 14 Cu    0.00122   -0.00094   -0.00651
 15 Cu    0.00075   -0.00513   -0.00528
 16 Cu    0.00095    0.00048    0.04337
 17 Cu    0.00247    0.00085    0.03650
 18 Cu    0.00032    0.00252    0.03934
 19 Cu   -0.00136    0.00191    0.04096
 20 Cu   -0.00058   -0.00158   -0.00270
 21 Cu    0.00645    0.01039   -0.00942
 22 Cu   -0.00718    0.01290   -0.01238
 23 Cu   -0.00011    0.00062   -0.00131
 24 Cu    0.00043   -0.00165    0.00209
 25 Cu    0.00032   -0.00161    0.00158
 26 Cu    0.00037   -0.00249    0.00193
 27 Cu   -0.00015   -0.00306    0.00122
 28 Cu    0.00139   -0.00425    0.00159
 29 Cu    0.00011   -0.00230    0.00112
 30 Cu    0.00031    0.00134    0.04440
 31 Cu   -0.00295    0.00082    0.04091
 32 Cu   -0.00072    0.00458   -0.00103
 33 Cu   -0.00479    0.00018   -0.04215
 34 Cu    0.00254   -0.00259   -0.00173
 35 Cu    0.00053   -0.00090    0.00133
 36 Cu    0.00077   -0.00375    0.00256
 37 Cu    0.00045   -0.00420    0.00107
 38 Cu    0.00026    0.00425    0.03760
 39 Cu   -0.00003    0.00124    0.04407
 40 Cu   -0.00533    0.01154   -0.01536
 41 Cu    0.00770    0.01154   -0.01735
 42 Cu    0.00237    0.00975   -0.02899
 43 Cu   -0.00002   -0.00196    0.00156
 44 Cu    0.00000   -0.00169    0.00204
 45 Cu    0.00080   -0.00246    0.00121
 46 Cu    0.00046   -0.00094    0.00198
 47 Cu    0.00011   -0.00314    0.00151
 48 H    -0.02456    0.00202    0.00021
 49 H    -0.01153    0.00041   -0.01337
 50 H     0.00448   -0.00682   -0.02655
 51 H    -0.01763    0.01256    0.03788
 52 H     0.00635    0.05285    0.09574
 53 H    -0.02849    0.00754   -0.01364
 54 H    -0.00722   -0.00906   -0.03297
 55 H    -0.01113   -0.00707   -0.02007
 56 H     0.02038   -0.04117    0.09583
 57 H    -0.00391    0.00924   -0.02238
 58 H    -0.00239    0.01142   -0.00331
 59 H    -0.00237    0.02975   -0.00029
 60 H    -0.00462    0.02374   -0.00336
 61 H     0.00481    0.00879   -0.00231
 62 H     0.00277    0.01675    0.00052
 63 H    -0.00413    0.01958    0.00868
 64 H    -0.00515    0.02132   -0.00334
 65 O    -0.03398   -0.00368   -0.00652
 66 O    -0.00994    0.02307    0.07821
 67 O     0.00268    0.01174    0.00177
 68 O     0.00539   -0.01583    0.01544
 69 O     0.00035    0.00448   -0.00351
 70 O    -0.00183    0.02911   -0.00277
 71 O    -0.01596   -0.00336   -0.02672
 72 O    -0.00209    0.01244   -0.00252

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165024    1.489697   14.199033    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447484    3.710074   14.188691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735865    1.489912   14.201947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023320    3.710059   14.196071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305728    4.454431   16.309273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018485    2.237908   16.326477    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458500   16.271740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451033    2.236518   16.309004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733511    5.942581   14.194893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021685    8.167353   14.201123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304648    5.937709   14.205179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587119    8.166357   14.201149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593246    6.685644   16.304315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304004    8.917767   16.314518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017895    6.688987   16.298160    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302082    1.487406   14.202601    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587231    3.711061   14.193552    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161974    4.458611   16.280504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588857    2.233768   16.304762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164515    5.941810   14.194681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449160    8.167642   14.195722    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733540    8.913639   16.299113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446335    6.688223   16.300616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163780    8.914560   16.295991    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172122    1.272834   20.072868    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119283    2.126919   18.985511    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857791    2.129485   20.682390    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838935    4.140691   19.660226    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975254    3.827683   18.573365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641550    3.603103   19.951748    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936218    4.679751   18.844824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434724    1.276245   20.635930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410855    2.947525   20.383539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400093    5.896278   20.703144    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699861    6.602044   20.936922    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806427    8.823809   20.053098    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997397    8.874959   19.005333    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626916    7.955373   20.410224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996569    8.607203   18.984241    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626686    5.649722   20.255018    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520417    7.203205   20.517535    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317827    2.130231   19.966582    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848683    4.017637   19.556676    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095238    8.794753   19.959064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863119    2.169072   20.988851    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012499    6.735674   21.051347    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827648    8.870311   19.989150    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153275    4.458829   19.794764    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977936    6.377987   20.832349    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:51  -6.17   +inf  -266.931835    2             
iter:   2  13:15:55  -5.95  -3.98  -266.931544    2             
iter:   3  13:16:58  -6.76  -4.06  -266.931412    2             
iter:   4  13:18:01  -7.32  -5.07  -266.931408    2             
iter:   5  13:19:04  -8.21  -5.42  -266.931404    2             

Converged after 5 iterations.

Dipole moment: (30.807537, 13.892473, 0.067642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.755541
Potential:     +464.389725
External:        +0.000000
XC:            -122.212469
Entropy (-ST):   -0.552573
Local:          +10.923167
--------------------------
Free energy:   -267.207691
Extrapolated:  -266.931404

Fermi level: -2.26543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50456    0.22904
  0   295     -2.47839    0.22344
  0   296     -2.45198    0.21648
  0   297     -2.30373    0.14865

  1   294     -2.56544    0.23814
  1   295     -2.54801    0.23601
  1   296     -2.50394    0.22892
  1   297     -2.39736    0.19726


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00104    0.04141
  1 Cu    0.00295    0.00059    0.04055
  2 Cu    0.00050   -0.00161    0.04140
  3 Cu    0.00154    0.00193    0.04298
  4 Cu    0.00645    0.00025   -0.02792
  5 Cu    0.00342    0.01083   -0.01441
  6 Cu   -0.00010   -0.00276   -0.02699
  7 Cu   -0.00023    0.00448   -0.00419
  8 Cu   -0.00089   -0.00213   -0.00005
  9 Cu   -0.00052   -0.00120   -0.00021
 10 Cu   -0.00011   -0.00195   -0.00076
 11 Cu    0.00046   -0.00093   -0.00042
 12 Cu   -0.00113   -0.00417    0.00060
 13 Cu    0.00424   -0.00834   -0.01214
 14 Cu    0.00108   -0.00102   -0.00658
 15 Cu    0.00075   -0.00511   -0.00519
 16 Cu    0.00095    0.00048    0.04334
 17 Cu    0.00247    0.00090    0.03645
 18 Cu    0.00032    0.00252    0.03930
 19 Cu   -0.00136    0.00195    0.04093
 20 Cu   -0.00059   -0.00157   -0.00274
 21 Cu    0.00645    0.01040   -0.00940
 22 Cu   -0.00718    0.01291   -0.01235
 23 Cu   -0.00014    0.00058   -0.00136
 24 Cu    0.00044   -0.00165    0.00210
 25 Cu    0.00034   -0.00163    0.00152
 26 Cu    0.00037   -0.00251    0.00194
 27 Cu   -0.00009   -0.00302    0.00125
 28 Cu    0.00138   -0.00424    0.00176
 29 Cu    0.00009   -0.00220    0.00116
 30 Cu    0.00031    0.00135    0.04437
 31 Cu   -0.00295    0.00078    0.04088
 32 Cu   -0.00072    0.00458   -0.00107
 33 Cu   -0.00480    0.00018   -0.04214
 34 Cu    0.00254   -0.00258   -0.00173
 35 Cu    0.00056   -0.00089    0.00132
 36 Cu    0.00086   -0.00380    0.00246
 37 Cu    0.00051   -0.00425    0.00119
 38 Cu    0.00026    0.00425    0.03755
 39 Cu   -0.00003    0.00130    0.04401
 40 Cu   -0.00533    0.01154   -0.01538
 41 Cu    0.00769    0.01154   -0.01738
 42 Cu    0.00237    0.00977   -0.02894
 43 Cu    0.00000   -0.00201    0.00156
 44 Cu    0.00000   -0.00171    0.00204
 45 Cu    0.00083   -0.00242    0.00144
 46 Cu    0.00044   -0.00096    0.00195
 47 Cu    0.00010   -0.00310    0.00174
 48 H    -0.02443    0.00180    0.00021
 49 H    -0.01142    0.00035   -0.01314
 50 H     0.00442   -0.00690   -0.02655
 51 H    -0.01789    0.01249    0.03795
 52 H     0.00650    0.05273    0.09528
 53 H    -0.02840    0.00726   -0.01369
 54 H    -0.00709   -0.00920   -0.03273
 55 H    -0.01137   -0.00763   -0.02028
 56 H     0.02056   -0.04170    0.09602
 57 H    -0.00429    0.00994   -0.02196
 58 H    -0.00282    0.01161   -0.00335
 59 H    -0.00183    0.02965   -0.00030
 60 H    -0.00466    0.02367   -0.00292
 61 H     0.00478    0.00878   -0.00232
 62 H     0.00281    0.01667    0.00063
 63 H     0.00058    0.02949    0.01664
 64 H    -0.01092    0.03191   -0.00739
 65 O    -0.03400   -0.00351   -0.00693
 66 O    -0.00967    0.02348    0.07885
 67 O     0.00258    0.01176    0.00165
 68 O     0.00563   -0.01514    0.01540
 69 O     0.00141    0.00330   -0.00363
 70 O    -0.00238    0.02973   -0.00337
 71 O    -0.01605   -0.00270   -0.02714
 72 O    -0.00114   -0.01061   -0.00705

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165022    1.489703   14.199038    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447478    3.710082   14.188696    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735861    1.489918   14.201952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023316    3.710066   14.196076    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305719    4.454438   16.309263    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018480    2.237906   16.326474    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458506   16.271740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451029    2.236514   16.308998    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733507    5.942582   14.194900    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021682    8.167355   14.201127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304645    5.937711   14.205183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587115    8.166360   14.201152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593237    6.685662   16.304307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303997    8.917776   16.314512    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017892    6.689003   16.298151    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302078    1.487413   14.202607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587230    3.711069   14.193558    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161965    4.458617   16.280517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588848    2.233765   16.304752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164512    5.941809   14.194686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449157    8.167643   14.195725    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733537    8.913646   16.299099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446330    6.688240   16.300611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163774    8.914567   16.295980    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172130    1.272808   20.072881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119323    2.126912   18.985511    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857799    2.129468   20.682393    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838960    4.140658   19.660238    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975269    3.827674   18.573360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641575    3.603084   19.951818    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936244    4.679777   18.844911    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434737    1.276253   20.635920    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410867    2.947559   20.383504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400109    5.896222   20.703197    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699832    6.601993   20.936920    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806420    8.823784   20.053101    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997381    8.874938   19.005334    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626924    7.955287   20.410227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996550    8.607125   18.984245    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626668    5.649639   20.254960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520444    7.203115   20.517570    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317856    2.130207   19.966590    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848713    4.017599   19.556676    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095256    8.794655   19.959066    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863125    2.169064   20.988830    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012532    6.735629   21.051350    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827653    8.870244   19.989158    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153401    4.458745   19.794808    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977932    6.378174   20.832384    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:55  -6.16   +inf  -266.931818    2             
iter:   2  13:21:57  -5.92  -3.97  -266.931514    2             
iter:   3  13:23:00  -6.74  -4.05  -266.931370    2             
iter:   4  13:24:03  -7.37  -5.09  -266.931366    1             
iter:   5  13:25:06  -8.31  -5.44  -266.931363    2             

Converged after 5 iterations.

Dipole moment: (30.811438, 13.902621, 0.067517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.755080
Potential:     +464.389297
External:        +0.000000
XC:            -122.212504
Entropy (-ST):   -0.552572
Local:          +10.923210
--------------------------
Free energy:   -267.207649
Extrapolated:  -266.931363

Fermi level: -2.26545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50456    0.22904
  0   295     -2.47840    0.22343
  0   296     -2.45199    0.21648
  0   297     -2.30374    0.14865

  1   294     -2.56545    0.23814
  1   295     -2.54803    0.23601
  1   296     -2.50395    0.22892
  1   297     -2.39739    0.19727


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00104    0.04174
  1 Cu    0.00293    0.00066    0.04086
  2 Cu    0.00051   -0.00161    0.04173
  3 Cu    0.00155    0.00200    0.04325
  4 Cu    0.00645    0.00023   -0.02790
  5 Cu    0.00342    0.01082   -0.01431
  6 Cu   -0.00011   -0.00277   -0.02695
  7 Cu   -0.00022    0.00448   -0.00407
  8 Cu   -0.00089   -0.00223   -0.00009
  9 Cu   -0.00049   -0.00128   -0.00019
 10 Cu   -0.00010   -0.00203   -0.00080
 11 Cu    0.00047   -0.00100   -0.00040
 12 Cu   -0.00113   -0.00416    0.00098
 13 Cu    0.00424   -0.00821   -0.01189
 14 Cu    0.00109   -0.00100   -0.00620
 15 Cu    0.00075   -0.00503   -0.00491
 16 Cu    0.00095    0.00049    0.04360
 17 Cu    0.00248    0.00083    0.03677
 18 Cu    0.00031    0.00251    0.03955
 19 Cu   -0.00137    0.00188    0.04123
 20 Cu   -0.00058   -0.00155   -0.00265
 21 Cu    0.00645    0.01041   -0.00940
 22 Cu   -0.00719    0.01292   -0.01236
 23 Cu   -0.00011    0.00065   -0.00136
 24 Cu    0.00046   -0.00160    0.00203
 25 Cu    0.00033   -0.00157    0.00152
 26 Cu    0.00037   -0.00247    0.00189
 27 Cu   -0.00006   -0.00314    0.00155
 28 Cu    0.00142   -0.00427    0.00193
 29 Cu    0.00008   -0.00236    0.00146
 30 Cu    0.00031    0.00134    0.04471
 31 Cu   -0.00293    0.00085    0.04118
 32 Cu   -0.00073    0.00456   -0.00095
 33 Cu   -0.00480    0.00016   -0.04212
 34 Cu    0.00254   -0.00266   -0.00178
 35 Cu    0.00053   -0.00097    0.00134
 36 Cu    0.00088   -0.00379    0.00279
 37 Cu    0.00054   -0.00415    0.00146
 38 Cu    0.00028    0.00426    0.03781
 39 Cu   -0.00003    0.00122    0.04430
 40 Cu   -0.00535    0.01156   -0.01530
 41 Cu    0.00770    0.01157   -0.01730
 42 Cu    0.00237    0.00978   -0.02897
 43 Cu   -0.00002   -0.00191    0.00158
 44 Cu   -0.00000   -0.00165    0.00202
 45 Cu    0.00078   -0.00243    0.00167
 46 Cu    0.00044   -0.00108    0.00227
 47 Cu    0.00013   -0.00312    0.00194
 48 H    -0.02435    0.00167    0.00021
 49 H    -0.01128    0.00032   -0.01289
 50 H     0.00439   -0.00695   -0.02656
 51 H    -0.01801    0.01239    0.03804
 52 H     0.00665    0.05265    0.09504
 53 H    -0.02818    0.00709   -0.01376
 54 H    -0.00691   -0.00934   -0.03244
 55 H    -0.01154   -0.00805   -0.02043
 56 H     0.02069   -0.04213    0.09613
 57 H    -0.00460    0.01044   -0.02157
 58 H    -0.00310    0.01168   -0.00339
 59 H    -0.00145    0.02948   -0.00029
 60 H    -0.00467    0.02356   -0.00269
 61 H     0.00473    0.00864   -0.00229
 62 H     0.00284    0.01649    0.00064
 63 H     0.00440    0.03740    0.02306
 64 H    -0.01557    0.04034   -0.01066
 65 O    -0.03394   -0.00337   -0.00728
 66 O    -0.00929    0.02360    0.07938
 67 O     0.00267    0.01151    0.00138
 68 O     0.00592   -0.01480    0.01547
 69 O     0.00254    0.00230   -0.00354
 70 O    -0.00298    0.03008   -0.00394
 71 O    -0.01599   -0.00186   -0.02754
 72 O    -0.00016   -0.03036   -0.01079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165019    1.489711   14.199043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447472    3.710090   14.188703    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735856    1.489925   14.201957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023312    3.710074   14.196083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305709    4.454447   16.309251    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018474    2.237905   16.326471    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733679    4.458512   16.271741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451024    2.236510   16.308991    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733503    5.942584   14.194908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021679    8.167357   14.201131    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304642    5.937714   14.205187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587111    8.166363   14.201155    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593226    6.685683   16.304298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303989    8.917787   16.314504    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017889    6.689023   16.298141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302073    1.487422   14.202613    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587228    3.711079   14.193565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161954    4.458625   16.280533    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588837    2.233762   16.304740    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164508    5.941808   14.194692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449153    8.167644   14.195730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733534    8.913654   16.299081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446325    6.688262   16.300606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163766    8.914575   16.295967    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172142    1.272775   20.072896    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119372    2.126902   18.985512    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857809    2.129445   20.682397    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838991    4.140617   19.660253    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975289    3.827663   18.573351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641606    3.603058   19.951904    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936276    4.679807   18.845020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434752    1.276260   20.635905    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410883    2.947599   20.383461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400127    5.896157   20.703264    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699793    6.601931   20.936917    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806415    8.823753   20.053105    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997360    8.874912   19.005339    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626934    7.955180   20.410231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996528    8.607029   18.984250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626671    5.649592   20.254932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520446    7.203063   20.517592    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317891    2.130179   19.966598    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848753    4.017554   19.556679    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095279    8.794532   19.959069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863134    2.169057   20.988804    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012567    6.735568   21.051354    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827656    8.870165   19.989164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153556    4.458646   19.794859    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977932    6.378279   20.832403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:05  -6.49   +inf  -266.931557    2             
iter:   2  13:29:08  -6.25  -4.13  -266.931372    2             
iter:   3  13:30:11  -7.08  -4.21  -266.931324    2             
iter:   4  13:31:14  -7.78  -5.24  -266.931323    2             

Converged after 4 iterations.

Dipole moment: (30.815818, 13.915032, 0.067199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.755998
Potential:     +464.390182
External:        +0.000000
XC:            -122.212463
Entropy (-ST):   -0.552566
Local:          +10.923240
--------------------------
Free energy:   -267.207606
Extrapolated:  -266.931323

Fermi level: -2.26545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50454    0.22903
  0   295     -2.47839    0.22343
  0   296     -2.45198    0.21648
  0   297     -2.30374    0.14864

  1   294     -2.56545    0.23814
  1   295     -2.54803    0.23601
  1   296     -2.50395    0.22892
  1   297     -2.39745    0.19730


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00103    0.04253
  1 Cu    0.00289    0.00079    0.04160
  2 Cu    0.00053   -0.00161    0.04253
  3 Cu    0.00156    0.00215    0.04397
  4 Cu    0.00644    0.00026   -0.02774
  5 Cu    0.00342    0.01083   -0.01406
  6 Cu   -0.00012   -0.00274   -0.02674
  7 Cu   -0.00022    0.00448   -0.00378
  8 Cu   -0.00090   -0.00231    0.00009
  9 Cu   -0.00044   -0.00134    0.00004
 10 Cu   -0.00005   -0.00207   -0.00058
 11 Cu    0.00048   -0.00107   -0.00021
 12 Cu   -0.00111   -0.00419    0.00162
 13 Cu    0.00421   -0.00820   -0.01127
 14 Cu    0.00103   -0.00103   -0.00556
 15 Cu    0.00076   -0.00497   -0.00423
 16 Cu    0.00095    0.00051    0.04430
 17 Cu    0.00251    0.00071    0.03752
 18 Cu    0.00027    0.00250    0.04023
 19 Cu   -0.00138    0.00177    0.04199
 20 Cu   -0.00056   -0.00157   -0.00237
 21 Cu    0.00647    0.01039   -0.00923
 22 Cu   -0.00720    0.01292   -0.01220
 23 Cu   -0.00006    0.00069   -0.00118
 24 Cu    0.00049   -0.00158    0.00223
 25 Cu    0.00035   -0.00152    0.00166
 26 Cu    0.00037   -0.00246    0.00210
 27 Cu   -0.00003   -0.00319    0.00220
 28 Cu    0.00143   -0.00430    0.00255
 29 Cu    0.00008   -0.00241    0.00215
 30 Cu    0.00032    0.00135    0.04553
 31 Cu   -0.00290    0.00098    0.04192
 32 Cu   -0.00074    0.00455   -0.00067
 33 Cu   -0.00479    0.00019   -0.04196
 34 Cu    0.00254   -0.00273   -0.00159
 35 Cu    0.00050   -0.00102    0.00154
 36 Cu    0.00096   -0.00382    0.00336
 37 Cu    0.00059   -0.00414    0.00215
 38 Cu    0.00030    0.00426    0.03848
 39 Cu   -0.00004    0.00108    0.04501
 40 Cu   -0.00537    0.01154   -0.01504
 41 Cu    0.00770    0.01155   -0.01704
 42 Cu    0.00236    0.00976   -0.02882
 43 Cu   -0.00005   -0.00183    0.00179
 44 Cu   -0.00000   -0.00163    0.00224
 45 Cu    0.00078   -0.00240    0.00241
 46 Cu    0.00045   -0.00117    0.00292
 47 Cu    0.00016   -0.00312    0.00265
 48 H    -0.02426    0.00153    0.00018
 49 H    -0.01110    0.00025   -0.01276
 50 H     0.00437   -0.00701   -0.02658
 51 H    -0.01805    0.01222    0.03816
 52 H     0.00681    0.05255    0.09503
 53 H    -0.02782    0.00694   -0.01381
 54 H    -0.00670   -0.00943   -0.03224
 55 H    -0.01162   -0.00831   -0.02054
 56 H     0.02079   -0.04245    0.09611
 57 H    -0.00481    0.01059   -0.02120
 58 H    -0.00315    0.01156   -0.00344
 59 H    -0.00126    0.02922   -0.00030
 60 H    -0.00467    0.02341   -0.00266
 61 H     0.00474    0.00845   -0.00231
 62 H     0.00287    0.01619    0.00065
 63 H     0.00663    0.04165    0.02668
 64 H    -0.01836    0.04510   -0.01270
 65 O    -0.03367   -0.00327   -0.00787
 66 O    -0.00897    0.02327    0.07964
 67 O     0.00291    0.01103    0.00100
 68 O     0.00638   -0.01492    0.01556
 69 O     0.00350    0.00120   -0.00310
 70 O    -0.00330    0.02998   -0.00446
 71 O    -0.01573   -0.00098   -0.02822
 72 O     0.00059   -0.04553   -0.01362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165016    1.489721   14.199050    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447464    3.710101   14.188711    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735851    1.489934   14.201964    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023306    3.710084   14.196091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305697    4.454457   16.309240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018467    2.237903   16.326469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733678    4.458520   16.271743    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451018    2.236506   16.308984    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733498    5.942586   14.194918    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021675    8.167360   14.201137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304638    5.937718   14.205194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587106    8.166367   14.201160    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593214    6.685708   16.304289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303979    8.917800   16.314497    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017884    6.689047   16.298130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302067    1.487433   14.202622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587226    3.711090   14.193574    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161941    4.458634   16.280554    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588824    2.233758   16.304728    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164504    5.941808   14.194700    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449148    8.167645   14.195736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733531    8.913664   16.299062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446319    6.688288   16.300601    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163757    8.914585   16.295953    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172156    1.272733   20.072915    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119434    2.126891   18.985515    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857821    2.129417   20.682401    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839027    4.140566   19.660273    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975314    3.827649   18.573338    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641644    3.603026   19.952009    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936316    4.679844   18.845154    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434769    1.276265   20.635886    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410903    2.947645   20.383411    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400147    5.896082   20.703349    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699744    6.601856   20.936913    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806411    8.823714   20.053110    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997334    8.874879   19.005346    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626945    7.955049   20.410235    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996501    8.606910   18.984257    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626705    5.649595   20.254946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520414    7.203062   20.517595    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317933    2.130146   19.966605    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848805    4.017501   19.556687    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095307    8.794382   19.959070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863148    2.169052   20.988773    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012602    6.735485   21.051358    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827656    8.870071   19.989168    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153746    4.458530   19.794919    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977938    6.378264   20.832398    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:56  -6.98   +inf  -266.931295    1             
iter:   2  13:33:59  -6.72  -4.37  -266.931357    2             
iter:   3  13:35:02  -7.61  -4.44  -266.931284    2             

Converged after 3 iterations.

Dipole moment: (30.820533, 13.929967, 0.067369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.753290
Potential:     +464.387932
External:        +0.000000
XC:            -122.212972
Entropy (-ST):   -0.552568
Local:          +10.923330
--------------------------
Free energy:   -267.207568
Extrapolated:  -266.931284

Fermi level: -2.26545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50454    0.22903
  0   295     -2.47839    0.22343
  0   296     -2.45198    0.21648
  0   297     -2.30373    0.14864

  1   294     -2.56545    0.23814
  1   295     -2.54803    0.23601
  1   296     -2.50394    0.22892
  1   297     -2.39742    0.19728


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00105    0.04199
  1 Cu    0.00293    0.00082    0.04103
  2 Cu    0.00051   -0.00163    0.04197
  3 Cu    0.00156    0.00215    0.04340
  4 Cu    0.00647    0.00020   -0.02789
  5 Cu    0.00343    0.01078   -0.01406
  6 Cu   -0.00013   -0.00280   -0.02692
  7 Cu   -0.00023    0.00444   -0.00381
  8 Cu   -0.00091   -0.00268   -0.00010
  9 Cu   -0.00039   -0.00156   -0.00035
 10 Cu    0.00001   -0.00245   -0.00077
 11 Cu    0.00053   -0.00127   -0.00056
 12 Cu   -0.00113   -0.00415    0.00132
 13 Cu    0.00429   -0.00857   -0.01172
 14 Cu    0.00111   -0.00097   -0.00592
 15 Cu    0.00080   -0.00536   -0.00471
 16 Cu    0.00094    0.00051    0.04365
 17 Cu    0.00248    0.00068    0.03692
 18 Cu    0.00032    0.00253    0.03963
 19 Cu   -0.00137    0.00173    0.04140
 20 Cu   -0.00061   -0.00151   -0.00246
 21 Cu    0.00645    0.01046   -0.00944
 22 Cu   -0.00723    0.01297   -0.01243
 23 Cu    0.00002    0.00105   -0.00151
 24 Cu    0.00050   -0.00140    0.00212
 25 Cu    0.00028   -0.00120    0.00140
 26 Cu    0.00032   -0.00226    0.00201
 27 Cu   -0.00008   -0.00287    0.00177
 28 Cu    0.00144   -0.00438    0.00207
 29 Cu    0.00011   -0.00210    0.00171
 30 Cu    0.00031    0.00133    0.04495
 31 Cu   -0.00294    0.00100    0.04133
 32 Cu   -0.00076    0.00453   -0.00071
 33 Cu   -0.00481    0.00013   -0.04213
 34 Cu    0.00252   -0.00311   -0.00174
 35 Cu    0.00043   -0.00125    0.00117
 36 Cu    0.00093   -0.00376    0.00294
 37 Cu    0.00053   -0.00452    0.00176
 38 Cu    0.00027    0.00428    0.03788
 39 Cu   -0.00003    0.00106    0.04446
 40 Cu   -0.00535    0.01160   -0.01513
 41 Cu    0.00772    0.01160   -0.01710
 42 Cu    0.00239    0.00983   -0.02903
 43 Cu   -0.00004   -0.00147    0.00147
 44 Cu    0.00006   -0.00142    0.00208
 45 Cu    0.00085   -0.00249    0.00187
 46 Cu    0.00051   -0.00085    0.00244
 47 Cu    0.00014   -0.00318    0.00217
 48 H    -0.02424    0.00151    0.00012
 49 H    -0.01092    0.00019   -0.01273
 50 H     0.00441   -0.00699   -0.02662
 51 H    -0.01783    0.01202    0.03835
 52 H     0.00700    0.05251    0.09541
 53 H    -0.02725    0.00703   -0.01388
 54 H    -0.00649   -0.00947   -0.03208
 55 H    -0.01160   -0.00830   -0.02056
 56 H     0.02085   -0.04258    0.09602
 57 H    -0.00485    0.01027   -0.02093
 58 H    -0.00281    0.01113   -0.00349
 59 H    -0.00136    0.02890   -0.00032
 60 H    -0.00464    0.02325   -0.00302
 61 H     0.00473    0.00811   -0.00230
 62 H     0.00288    0.01579    0.00047
 63 H     0.00674    0.04072    0.02656
 64 H    -0.01842    0.04434   -0.01297
 65 O    -0.03329   -0.00322   -0.00799
 66 O    -0.00866    0.02266    0.08036
 67 O     0.00327    0.01039    0.00085
 68 O     0.00683   -0.01525    0.01581
 69 O     0.00432    0.00033   -0.00241
 70 O    -0.00357    0.02958   -0.00449
 71 O    -0.01549   -0.00000   -0.02838
 72 O     0.00135   -0.05723   -0.01547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165011    1.489731   14.199058    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447455    3.710113   14.188721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735844    1.489943   14.201971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023300    3.710095   14.196100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305682    4.454470   16.309227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018459    2.237901   16.326468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733678    4.458530   16.271748    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451011    2.236500   16.308976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733492    5.942590   14.194930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021670    8.167364   14.201144    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304633    5.937723   14.205201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587100    8.166372   14.201165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593198    6.685738   16.304278    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303967    8.917816   16.314488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017879    6.689075   16.298118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302060    1.487445   14.202632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587224    3.711103   14.193585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161925    4.458646   16.280580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588809    2.233754   16.304714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164498    5.941808   14.194710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449142    8.167648   14.195743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733526    8.913676   16.299040    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446311    6.688318   16.300597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163745    8.914597   16.295937    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172173    1.272681   20.072937    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119510    2.126876   18.985521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857836    2.129383   20.682406    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839070    4.140504   19.660299    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975347    3.827632   18.573323    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641693    3.602985   19.952136    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936366    4.679887   18.845319    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434787    1.276267   20.635862    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410929    2.947696   20.383352    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400168    5.895994   20.703455    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699682    6.601765   20.936907    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806409    8.823666   20.053116    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997303    8.874839   19.005356    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626959    7.954889   20.410241    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996468    8.606765   18.984265    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626773    5.649654   20.255010    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520341    7.203120   20.517574    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317985    2.130106   19.966611    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848871    4.017438   19.556705    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095342    8.794197   19.959070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863167    2.169047   20.988737    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012636    6.735376   21.051366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827651    8.869960   19.989167    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153977    4.458396   19.794988    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977954    6.378081   20.832360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:01  -6.79   +inf  -266.931281    2             
iter:   2  13:40:04  -7.59  -4.72  -266.931248    2             
iter:   3  13:41:07  -8.05  -4.90  -266.931256    2             

Converged after 3 iterations.

Dipole moment: (30.825922, 13.948715, 0.066996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.749868
Potential:     +464.385118
External:        +0.000000
XC:            -122.213745
Entropy (-ST):   -0.552565
Local:          +10.923522
--------------------------
Free energy:   -267.207539
Extrapolated:  -266.931256

Fermi level: -2.26537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50444    0.22903
  0   295     -2.47830    0.22343
  0   296     -2.45190    0.21648
  0   297     -2.30364    0.14863

  1   294     -2.56536    0.23814
  1   295     -2.54795    0.23601
  1   296     -2.50386    0.22892
  1   297     -2.39742    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00047   -0.00098    0.04347
  1 Cu    0.00278    0.00078    0.04262
  2 Cu    0.00058   -0.00159    0.04350
  3 Cu    0.00156    0.00212    0.04490
  4 Cu    0.00638    0.00033   -0.02770
  5 Cu    0.00336    0.01091   -0.01427
  6 Cu   -0.00010   -0.00265   -0.02664
  7 Cu   -0.00021    0.00455   -0.00396
  8 Cu   -0.00086   -0.00186   -0.00032
  9 Cu   -0.00044   -0.00117    0.00035
 10 Cu   -0.00012   -0.00152   -0.00101
 11 Cu    0.00045   -0.00093   -0.00009
 12 Cu   -0.00095   -0.00430    0.00260
 13 Cu    0.00408   -0.00707   -0.01049
 14 Cu    0.00072   -0.00111   -0.00462
 15 Cu    0.00069   -0.00380   -0.00333
 16 Cu    0.00098    0.00051    0.04533
 17 Cu    0.00258    0.00073    0.03856
 18 Cu    0.00017    0.00245    0.04120
 19 Cu   -0.00141    0.00178    0.04300
 20 Cu   -0.00048   -0.00161   -0.00252
 21 Cu    0.00647    0.01031   -0.00912
 22 Cu   -0.00716    0.01288   -0.01207
 23 Cu   -0.00014    0.00014   -0.00120
 24 Cu    0.00053   -0.00180    0.00155
 25 Cu    0.00047   -0.00204    0.00155
 26 Cu    0.00049   -0.00273    0.00152
 27 Cu    0.00027   -0.00443    0.00304
 28 Cu    0.00159   -0.00430    0.00327
 29 Cu   -0.00002   -0.00365    0.00308
 30 Cu    0.00034    0.00137    0.04654
 31 Cu   -0.00280    0.00097    0.04295
 32 Cu   -0.00072    0.00457   -0.00084
 33 Cu   -0.00476    0.00029   -0.04190
 34 Cu    0.00262   -0.00227   -0.00213
 35 Cu    0.00059   -0.00085    0.00170
 36 Cu    0.00117   -0.00391    0.00415
 37 Cu    0.00090   -0.00293    0.00302
 38 Cu    0.00039    0.00424    0.03947
 39 Cu   -0.00009    0.00109    0.04596
 40 Cu   -0.00544    0.01148   -0.01515
 41 Cu    0.00767    0.01150   -0.01717
 42 Cu    0.00229    0.00966   -0.02871
 43 Cu   -0.00004   -0.00230    0.00189
 44 Cu   -0.00012   -0.00185    0.00172
 45 Cu    0.00054   -0.00231    0.00329
 46 Cu    0.00034   -0.00241    0.00380
 47 Cu    0.00032   -0.00307    0.00353
 48 H    -0.02416    0.00149    0.00003
 49 H    -0.01079    0.00021   -0.01297
 50 H     0.00448   -0.00694   -0.02671
 51 H    -0.01744    0.01178    0.03841
 52 H     0.00711    0.05253    0.09598
 53 H    -0.02650    0.00741   -0.01424
 54 H    -0.00636   -0.00955   -0.03254
 55 H    -0.01148   -0.00805   -0.02048
 56 H     0.02084   -0.04263    0.09581
 57 H    -0.00465    0.00934   -0.02104
 58 H    -0.00194    0.01056   -0.00358
 59 H    -0.00174    0.02856   -0.00030
 60 H    -0.00456    0.02310   -0.00355
 61 H     0.00477    0.00788   -0.00230
 62 H     0.00292    0.01547    0.00035
 63 H     0.00368    0.03292    0.02104
 64 H    -0.01473    0.03661   -0.01072
 65 O    -0.03290   -0.00327   -0.00836
 66 O    -0.00897    0.02188    0.07923
 67 O     0.00328    0.01041    0.00083
 68 O     0.00693   -0.01561    0.01585
 69 O     0.00411    0.00033   -0.00187
 70 O    -0.00314    0.02905   -0.00401
 71 O    -0.01606    0.00042   -0.02880
 72 O     0.00131   -0.05591   -0.01500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165006    1.489745   14.199066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447444    3.710129   14.188735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735836    1.489957   14.201980    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023292    3.710109   14.196113    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305664    4.454485   16.309216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018449    2.237901   16.326469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733676    4.458542   16.271757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451002    2.236497   16.308971    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733485    5.942592   14.194945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021665    8.167368   14.201152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304627    5.937728   14.205209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587093    8.166377   14.201171    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593181    6.685770   16.304270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303953    8.917835   16.314481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017872    6.689106   16.298108    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302052    1.487460   14.202642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587221    3.711120   14.193599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161907    4.458659   16.280617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588791    2.233752   16.304702    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164491    5.941806   14.194723    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449135    8.167649   14.195751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733520    8.913691   16.299017    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446302    6.688352   16.300595    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163732    8.914612   16.295922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172194    1.272617   20.072964    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119604    2.126858   18.985527    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857854    2.129340   20.682410    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839121    4.140427   19.660333    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975388    3.827613   18.573309    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641755    3.602936   19.952288    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936428    4.679938   18.845518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434809    1.276267   20.635831    ( 0.0000,  0.0000,  0.0000)
  56 H      4.410963    2.947753   20.383285    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400192    5.895887   20.703586    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699609    6.601653   20.936900    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806409    8.823606   20.053124    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997264    8.874789   19.005368    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626975    7.954693   20.410248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996429    8.606586   18.984275    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626875    5.649760   20.255118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520229    7.203229   20.517531    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318050    2.130059   19.966613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848953    4.017360   19.556733    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095387    8.793970   19.959068    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863194    2.169041   20.988694    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012667    6.735234   21.051378    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827642    8.869826   19.989163    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154257    4.458241   19.795065    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977980    6.377697   20.832285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:51  -5.79   +inf  -266.931570    2             
iter:   2  13:44:54  -5.93  -3.95  -266.931572    2             
iter:   3  13:45:57  -6.61  -4.06  -266.931235    2             
iter:   4  13:47:00  -6.76  -4.72  -266.931211    2             
iter:   5  13:48:03  -7.61  -5.17  -266.931214    2             

Converged after 5 iterations.

Dipole moment: (30.831461, 13.970965, 0.067198) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.745949
Potential:     +464.381936
External:        +0.000000
XC:            -122.214720
Entropy (-ST):   -0.552563
Local:          +10.923799
--------------------------
Free energy:   -267.207496
Extrapolated:  -266.931214

Fermi level: -2.26526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50432    0.22903
  0   295     -2.47819    0.22343
  0   296     -2.45178    0.21648
  0   297     -2.30353    0.14863

  1   294     -2.56525    0.23814
  1   295     -2.54783    0.23601
  1   296     -2.50375    0.22892
  1   297     -2.39731    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00103    0.04340
  1 Cu    0.00282    0.00066    0.04238
  2 Cu    0.00057   -0.00163    0.04341
  3 Cu    0.00158    0.00200    0.04469
  4 Cu    0.00643   -0.00001   -0.02751
  5 Cu    0.00340    0.01066   -0.01376
  6 Cu   -0.00014   -0.00301   -0.02648
  7 Cu   -0.00021    0.00432   -0.00346
  8 Cu   -0.00091   -0.00267   -0.00025
  9 Cu   -0.00038   -0.00157    0.00012
 10 Cu   -0.00002   -0.00234   -0.00094
 11 Cu    0.00046   -0.00134   -0.00033
 12 Cu   -0.00097   -0.00418    0.00265
 13 Cu    0.00414   -0.00799   -0.01054
 14 Cu    0.00080   -0.00099   -0.00461
 15 Cu    0.00073   -0.00472   -0.00342
 16 Cu    0.00095    0.00054    0.04494
 17 Cu    0.00254    0.00086    0.03829
 18 Cu    0.00023    0.00251    0.04086
 19 Cu   -0.00140    0.00191    0.04275
 20 Cu   -0.00056   -0.00127   -0.00212
 21 Cu    0.00645    0.01058   -0.00907
 22 Cu   -0.00721    0.01313   -0.01205
 23 Cu   -0.00006    0.00098   -0.00136
 24 Cu    0.00053   -0.00139    0.00174
 25 Cu    0.00037   -0.00121    0.00145
 26 Cu    0.00040   -0.00229    0.00171
 27 Cu    0.00015   -0.00349    0.00302
 28 Cu    0.00153   -0.00442    0.00314
 29 Cu    0.00001   -0.00268    0.00298
 30 Cu    0.00031    0.00133    0.04641
 31 Cu   -0.00286    0.00084    0.04269
 32 Cu   -0.00077    0.00436   -0.00034
 33 Cu   -0.00479   -0.00007   -0.04175
 34 Cu    0.00256   -0.00309   -0.00202
 35 Cu    0.00050   -0.00128    0.00147
 36 Cu    0.00111   -0.00376    0.00408
 37 Cu    0.00077   -0.00387    0.00304
 38 Cu    0.00035    0.00429    0.03911
 39 Cu   -0.00005    0.00123    0.04577
 40 Cu   -0.00541    0.01182   -0.01477
 41 Cu    0.00770    0.01183   -0.01679
 42 Cu    0.00236    0.00995   -0.02867
 43 Cu   -0.00003   -0.00146    0.00176
 44 Cu   -0.00004   -0.00145    0.00185
 45 Cu    0.00067   -0.00244    0.00310
 46 Cu    0.00040   -0.00151    0.00366
 47 Cu    0.00024   -0.00315    0.00332
 48 H    -0.02420    0.00164   -0.00016
 49 H    -0.01089    0.00010   -0.01336
 50 H     0.00467   -0.00686   -0.02688
 51 H    -0.01666    0.01154    0.03839
 52 H     0.00712    0.05253    0.09715
 53 H    -0.02560    0.00834   -0.01499
 54 H    -0.00648   -0.00979   -0.03336
 55 H    -0.01126   -0.00763   -0.02022
 56 H     0.02071   -0.04275    0.09555
 57 H    -0.00425    0.00788   -0.02181
 58 H    -0.00050    0.01018   -0.00366
 59 H    -0.00242    0.02826   -0.00026
 60 H    -0.00424    0.02300   -0.00461
 61 H     0.00463    0.00784   -0.00217
 62 H     0.00295    0.01549   -0.00028
 63 H    -0.00338    0.01794    0.00915
 64 H    -0.00611    0.02098   -0.00496
 65 O    -0.03287   -0.00348   -0.00766
 66 O    -0.01001    0.02189    0.07698
 67 O     0.00230    0.01157    0.00134
 68 O     0.00588   -0.01548    0.01573
 69 O     0.00189    0.00282   -0.00200
 70 O    -0.00210    0.02959   -0.00262
 71 O    -0.01826   -0.00009   -0.02742
 72 O    -0.00005   -0.02379   -0.00847

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165000    1.489760   14.199077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447431    3.710146   14.188753    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735826    1.489972   14.201990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023282    3.710124   14.196128    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305643    4.454503   16.309208    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018436    2.237902   16.326475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733673    4.458556   16.271773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450991    2.236494   16.308968    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733476    5.942597   14.194963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021658    8.167373   14.201160    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304620    5.937736   14.205220    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587084    8.166385   14.201177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593159    6.685809   16.304264    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303936    8.917857   16.314476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017863    6.689142   16.298100    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302041    1.487478   14.202654    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587218    3.711139   14.193617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161886    4.458675   16.280665    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588769    2.233750   16.304692    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164483    5.941806   14.194740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449125    8.167652   14.195760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733512    8.913709   16.298994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446290    6.688391   16.300597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163716    8.914630   16.295907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172220    1.272538   20.072997    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119720    2.126834   18.985535    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857876    2.129287   20.682413    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839188    4.140331   19.660377    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975442    3.827590   18.573298    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641839    3.602879   19.952470    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936507    4.679998   18.845760    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434836    1.276265   20.635791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411007    2.947819   20.383205    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400221    5.895752   20.703746    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699524    6.601512   20.936891    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806407    8.823529   20.053133    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997218    8.874727   19.005379    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626995    7.954450   20.410257    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996382    8.606364   18.984285    ( 0.0000,  0.0000,  0.0000)
  63 H      4.626996    5.649874   20.255243    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520096    7.203350   20.517478    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318130    2.130001   19.966613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849054    4.017263   19.556764    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095439    8.793692   19.959065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863228    2.169034   20.988643    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012705    6.735058   21.051395    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827631    8.869665   19.989160    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154592    4.458058   19.795159    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978016    6.377168   20.832184    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:48  -6.07   +inf  -266.931416    2             
iter:   2  13:51:51  -5.86  -3.93  -266.931507    2             
iter:   3  13:52:54  -6.70  -4.00  -266.931137    2             
iter:   4  13:53:57  -7.06  -4.94  -266.931132    2             
iter:   5  13:55:00  -7.88  -5.17  -266.931140    2             

Converged after 5 iterations.

Dipole moment: (30.838359, 13.998387, 0.067003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.744655
Potential:     +464.381324
External:        +0.000000
XC:            -122.215471
Entropy (-ST):   -0.552560
Local:          +10.923942
--------------------------
Free energy:   -267.207420
Extrapolated:  -266.931140

Fermi level: -2.26512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50416    0.22902
  0   295     -2.47805    0.22343
  0   296     -2.45164    0.21647
  0   297     -2.30339    0.14863

  1   294     -2.56511    0.23814
  1   295     -2.54769    0.23601
  1   296     -2.50360    0.22892
  1   297     -2.39725    0.19735


No gap

Forces in eV/Ang:
  0 Cu    0.00048   -0.00100    0.04453
  1 Cu    0.00274    0.00060    0.04350
  2 Cu    0.00060   -0.00162    0.04455
  3 Cu    0.00160    0.00196    0.04571
  4 Cu    0.00640   -0.00008   -0.02741
  5 Cu    0.00339    0.01063   -0.01379
  6 Cu   -0.00016   -0.00310   -0.02632
  7 Cu   -0.00019    0.00427   -0.00345
  8 Cu   -0.00090   -0.00249   -0.00042
  9 Cu   -0.00040   -0.00150    0.00047
 10 Cu   -0.00006   -0.00212   -0.00114
 11 Cu    0.00039   -0.00134   -0.00020
 12 Cu   -0.00077   -0.00424    0.00362
 13 Cu    0.00402   -0.00751   -0.00962
 14 Cu    0.00046   -0.00104   -0.00370
 15 Cu    0.00062   -0.00408   -0.00243
 16 Cu    0.00094    0.00056    0.04599
 17 Cu    0.00257    0.00093    0.03942
 18 Cu    0.00018    0.00249    0.04182
 19 Cu   -0.00143    0.00198    0.04386
 20 Cu   -0.00053   -0.00114   -0.00212
 21 Cu    0.00644    0.01062   -0.00895
 22 Cu   -0.00719    0.01319   -0.01190
 23 Cu   -0.00019    0.00078   -0.00129
 24 Cu    0.00054   -0.00142    0.00133
 25 Cu    0.00046   -0.00136    0.00142
 26 Cu    0.00047   -0.00238    0.00139
 27 Cu    0.00036   -0.00406    0.00400
 28 Cu    0.00161   -0.00442    0.00413
 29 Cu   -0.00006   -0.00318    0.00397
 30 Cu    0.00030    0.00133    0.04761
 31 Cu   -0.00280    0.00078    0.04381
 32 Cu   -0.00080    0.00428   -0.00032
 33 Cu   -0.00477   -0.00013   -0.04163
 34 Cu    0.00259   -0.00295   -0.00231
 35 Cu    0.00060   -0.00124    0.00169
 36 Cu    0.00124   -0.00379    0.00495
 37 Cu    0.00100   -0.00326    0.00406
 38 Cu    0.00041    0.00429    0.04007
 39 Cu   -0.00006    0.00127    0.04680
 40 Cu   -0.00545    0.01191   -0.01473
 41 Cu    0.00770    0.01193   -0.01678
 42 Cu    0.00233    0.00997   -0.02852
 43 Cu   -0.00001   -0.00162    0.00196
 44 Cu   -0.00012   -0.00153    0.00159
 45 Cu    0.00052   -0.00234    0.00421
 46 Cu    0.00027   -0.00215    0.00457
 47 Cu    0.00031   -0.00309    0.00432
 48 H    -0.02418    0.00177   -0.00035
 49 H    -0.01095    0.00002   -0.01397
 50 H     0.00483   -0.00681   -0.02704
 51 H    -0.01592    0.01121    0.03833
 52 H     0.00715    0.05241    0.09803
 53 H    -0.02456    0.00922   -0.01577
 54 H    -0.00661   -0.00999   -0.03460
 55 H    -0.01091   -0.00702   -0.01983
 56 H     0.02049   -0.04278    0.09512
 57 H    -0.00379    0.00611   -0.02261
 58 H     0.00115    0.00961   -0.00373
 59 H    -0.00321    0.02781   -0.00017
 60 H    -0.00394    0.02283   -0.00551
 61 H     0.00458    0.00783   -0.00206
 62 H     0.00301    0.01542   -0.00074
 63 H    -0.01276   -0.00156   -0.00664
 64 H     0.00518    0.00070    0.00279
 65 O    -0.03259   -0.00381   -0.00692
 66 O    -0.01123    0.02177    0.07448
 67 O     0.00145    0.01258    0.00198
 68 O     0.00494   -0.01608    0.01575
 69 O    -0.00082    0.00567   -0.00154
 70 O    -0.00066    0.02986   -0.00113
 71 O    -0.02036   -0.00077   -0.02601
 72 O    -0.00229    0.02398    0.00111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164992    1.489778   14.199088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447415    3.710167   14.188778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735814    1.489990   14.202002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023270    3.710143   14.196147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305618    4.454525   16.309207    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018419    2.237906   16.326490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733666    4.458573   16.271802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450977    2.236494   16.308974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733465    5.942603   14.194986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021651    8.167381   14.201167    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304612    5.937745   14.205233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587074    8.166394   14.201182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593135    6.685853   16.304266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303917    8.917884   16.314478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017851    6.689183   16.298099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302029    1.487499   14.202667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587214    3.711161   14.193640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161860    4.458696   16.280733    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588744    2.233751   16.304689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164473    5.941807   14.194762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449114    8.167656   14.195769    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733501    8.913731   16.298974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446275    6.688436   16.300609    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163696    8.914652   16.295898    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172253    1.272440   20.073034    ( 0.0000,  0.0000,  0.0000)
  49 H      7.119865    2.126805   18.985540    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857906    2.129221   20.682416    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839278    4.140209   19.660433    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975512    3.827562   18.573296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641953    3.602816   19.952687    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936604    4.680069   18.846051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434869    1.276263   20.635744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411061    2.947894   20.383106    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400259    5.895573   20.703940    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699433    6.601332   20.936877    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806401    8.823429   20.053145    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997164    8.874648   19.005384    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627019    7.954148   20.410269    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996325    8.606087   18.984292    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627101    5.649915   20.255320    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519987    7.203396   20.517448    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318233    2.129929   19.966615    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849173    4.017142   19.556788    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095497    8.793356   19.959064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863265    2.169024   20.988581    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012761    6.734851   21.051422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827623    8.869470   19.989164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154989    4.457837   19.795280    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978054    6.376663   20.832091    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:44  -5.44   +inf  -266.932479    2             
iter:   2  13:58:47  -5.25  -3.63  -266.932376    2             
iter:   3  13:59:50  -6.06  -3.71  -266.931038    2             
iter:   4  14:00:53  -6.57  -4.69  -266.931008    2             
iter:   5  14:01:56  -7.56  -5.10  -266.931016    2             

Converged after 5 iterations.

Dipole moment: (30.847394, 14.031064, 0.067238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.738477
Potential:     +464.376111
External:        +0.000000
XC:            -122.216112
Entropy (-ST):   -0.552561
Local:          +10.923744
--------------------------
Free energy:   -267.207297
Extrapolated:  -266.931016

Fermi level: -2.26507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50411    0.22902
  0   295     -2.47800    0.22343
  0   296     -2.45158    0.21647
  0   297     -2.30333    0.14862

  1   294     -2.56505    0.23814
  1   295     -2.54762    0.23601
  1   296     -2.50355    0.22892
  1   297     -2.39717    0.19734


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00102    0.04386
  1 Cu    0.00281    0.00067    0.04291
  2 Cu    0.00058   -0.00162    0.04386
  3 Cu    0.00159    0.00200    0.04519
  4 Cu    0.00639    0.00007   -0.02730
  5 Cu    0.00339    0.01070   -0.01369
  6 Cu   -0.00015   -0.00292   -0.02625
  7 Cu   -0.00022    0.00435   -0.00338
  8 Cu   -0.00090   -0.00260   -0.00035
  9 Cu   -0.00033   -0.00161    0.00025
 10 Cu   -0.00001   -0.00223   -0.00104
 11 Cu    0.00047   -0.00138   -0.00031
 12 Cu   -0.00082   -0.00424    0.00320
 13 Cu    0.00414   -0.00758   -0.01023
 14 Cu    0.00059   -0.00097   -0.00425
 15 Cu    0.00068   -0.00423   -0.00301
 16 Cu    0.00095    0.00054    0.04549
 17 Cu    0.00254    0.00085    0.03882
 18 Cu    0.00023    0.00250    0.04136
 19 Cu   -0.00141    0.00191    0.04327
 20 Cu   -0.00055   -0.00129   -0.00206
 21 Cu    0.00643    0.01057   -0.00884
 22 Cu   -0.00720    0.01311   -0.01180
 23 Cu   -0.00005    0.00083   -0.00140
 24 Cu    0.00055   -0.00143    0.00156
 25 Cu    0.00040   -0.00137    0.00139
 26 Cu    0.00045   -0.00235    0.00160
 27 Cu    0.00035   -0.00406    0.00351
 28 Cu    0.00164   -0.00450    0.00349
 29 Cu   -0.00004   -0.00328    0.00351
 30 Cu    0.00030    0.00134    0.04690
 31 Cu   -0.00285    0.00085    0.04321
 32 Cu   -0.00079    0.00439   -0.00026
 33 Cu   -0.00478    0.00002   -0.04152
 34 Cu    0.00261   -0.00304   -0.00216
 35 Cu    0.00052   -0.00133    0.00151
 36 Cu    0.00129   -0.00379    0.00410
 37 Cu    0.00097   -0.00337    0.00349
 38 Cu    0.00036    0.00428    0.03963
 39 Cu   -0.00005    0.00122    0.04626
 40 Cu   -0.00544    0.01176   -0.01465
 41 Cu    0.00769    0.01179   -0.01668
 42 Cu    0.00233    0.00992   -0.02839
 43 Cu   -0.00002   -0.00156    0.00183
 44 Cu   -0.00004   -0.00147    0.00172
 45 Cu    0.00057   -0.00246    0.00372
 46 Cu    0.00037   -0.00214    0.00416
 47 Cu    0.00034   -0.00318    0.00392
 48 H    -0.02419    0.00191   -0.00052
 49 H    -0.01056   -0.00010   -0.01444
 50 H     0.00494   -0.00675   -0.02712
 51 H    -0.01539    0.01067    0.03866
 52 H     0.00757    0.05212    0.09839
 53 H    -0.02332    0.00935   -0.01585
 54 H    -0.00625   -0.00982   -0.03514
 55 H    -0.01043   -0.00625   -0.01947
 56 H     0.02030   -0.04238    0.09445
 57 H    -0.00361    0.00454   -0.02228
 58 H     0.00234    0.00814   -0.00378
 59 H    -0.00405    0.02692   -0.00017
 60 H    -0.00397    0.02232   -0.00612
 61 H     0.00484    0.00715   -0.00216
 62 H     0.00310    0.01443   -0.00085
 63 H    -0.01991   -0.01811   -0.01923
 64 H     0.01397   -0.01666    0.00877
 65 O    -0.03120   -0.00392   -0.00678
 66 O    -0.01067    0.01980    0.07581
 67 O     0.00326    0.01005    0.00158
 68 O     0.00594   -0.01859    0.01618
 69 O    -0.00097    0.00457    0.00122
 70 O    -0.00047    0.02773   -0.00089
 71 O    -0.01902    0.00039   -0.02572
 72 O    -0.00331    0.04948    0.00671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164982    1.489798   14.199100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447396    3.710192   14.188808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735800    1.490011   14.202014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023255    3.710163   14.196170    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305588    4.454552   16.309214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018398    2.237913   16.326512    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733657    4.458594   16.271842    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450960    2.236495   16.308986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733451    5.942611   14.195013    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021642    8.167390   14.201174    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304602    5.937757   14.205248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587061    8.166405   14.201188    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593106    6.685903   16.304273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303893    8.917916   16.314485    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017837    6.689230   16.298105    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302014    1.487522   14.202682    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587209    3.711187   14.193669    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161831    4.458720   16.280818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588716    2.233755   16.304691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164460    5.941809   14.194789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449099    8.167662   14.195780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733487    8.913758   16.298955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446256    6.688485   16.300628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163673    8.914678   16.295892    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172292    1.272322   20.073077    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120042    2.126767   18.985541    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857945    2.129140   20.682415    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839395    4.140055   19.660507    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975603    3.827530   18.573308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642108    3.602746   19.952941    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936725    4.680152   18.846391    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434914    1.276265   20.635689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411127    2.947981   20.382987    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400306    5.895337   20.704173    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699339    6.601102   20.936860    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806386    8.823300   20.053159    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997100    8.874549   19.005380    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627049    7.953777   20.410284    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996256    8.605745   18.984296    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627151    5.649790   20.255280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519947    7.203272   20.517473    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318366    2.129838   19.966619    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849314    4.016985   19.556816    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095572    8.792942   19.959063    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863312    2.168996   20.988511    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012839    6.734605   21.051473    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827620    8.869228   19.989178    ( 0.0000,  0.0000,  0.0000)
  71 O      1.155460    4.457577   19.795432    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978089    6.376315   20.832037    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:41  -5.66   +inf  -266.931727    2             
iter:   2  14:05:44  -5.45  -3.73  -266.931750    2             
iter:   3  14:06:47  -6.27  -3.81  -266.930889    2             
iter:   4  14:07:50  -6.94  -4.82  -266.930877    2             
iter:   5  14:08:53  -7.82  -5.13  -266.930882    2             

Converged after 5 iterations.

Dipole moment: (30.859201, 14.071591, 0.067563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.744804
Potential:     +464.382017
External:        +0.000000
XC:            -122.215145
Entropy (-ST):   -0.552567
Local:          +10.923335
--------------------------
Free energy:   -267.207165
Extrapolated:  -266.930882

Fermi level: -2.26500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50404    0.22902
  0   295     -2.47793    0.22343
  0   296     -2.45151    0.21648
  0   297     -2.30325    0.14862

  1   294     -2.56497    0.23814
  1   295     -2.54753    0.23601
  1   296     -2.50348    0.22892
  1   297     -2.39706    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00102    0.04329
  1 Cu    0.00284    0.00072    0.04235
  2 Cu    0.00056   -0.00162    0.04330
  3 Cu    0.00157    0.00205    0.04463
  4 Cu    0.00637    0.00020   -0.02728
  5 Cu    0.00338    0.01077   -0.01374
  6 Cu   -0.00014   -0.00280   -0.02626
  7 Cu   -0.00024    0.00445   -0.00344
  8 Cu   -0.00089   -0.00254   -0.00060
  9 Cu   -0.00031   -0.00160   -0.00003
 10 Cu    0.00002   -0.00220   -0.00131
 11 Cu    0.00048   -0.00139   -0.00066
 12 Cu   -0.00063   -0.00428    0.00260
 13 Cu    0.00419   -0.00759   -0.01071
 14 Cu    0.00047   -0.00098   -0.00517
 15 Cu    0.00065   -0.00414   -0.00350
 16 Cu    0.00095    0.00052    0.04495
 17 Cu    0.00253    0.00079    0.03824
 18 Cu    0.00025    0.00250    0.04084
 19 Cu   -0.00140    0.00184    0.04269
 20 Cu   -0.00058   -0.00139   -0.00215
 21 Cu    0.00639    0.01052   -0.00887
 22 Cu   -0.00719    0.01305   -0.01184
 23 Cu   -0.00005    0.00078   -0.00171
 24 Cu    0.00053   -0.00142    0.00137
 25 Cu    0.00039   -0.00144    0.00113
 26 Cu    0.00046   -0.00235    0.00143
 27 Cu    0.00040   -0.00424    0.00303
 28 Cu    0.00164   -0.00456    0.00332
 29 Cu   -0.00002   -0.00329    0.00298
 30 Cu    0.00031    0.00135    0.04629
 31 Cu   -0.00287    0.00091    0.04263
 32 Cu   -0.00078    0.00451   -0.00033
 33 Cu   -0.00480    0.00013   -0.04153
 34 Cu    0.00263   -0.00302   -0.00240
 35 Cu    0.00054   -0.00137    0.00120
 36 Cu    0.00129   -0.00380    0.00333
 37 Cu    0.00101   -0.00328    0.00311
 38 Cu    0.00034    0.00428    0.03910
 39 Cu   -0.00005    0.00116    0.04573
 40 Cu   -0.00540    0.01165   -0.01470
 41 Cu    0.00766    0.01167   -0.01673
 42 Cu    0.00234    0.00988   -0.02839
 43 Cu    0.00004   -0.00162    0.00159
 44 Cu    0.00001   -0.00148    0.00147
 45 Cu    0.00065   -0.00250    0.00356
 46 Cu    0.00037   -0.00233    0.00354
 47 Cu    0.00032   -0.00318    0.00355
 48 H    -0.02401    0.00167   -0.00066
 49 H    -0.01024   -0.00034   -0.01477
 50 H     0.00503   -0.00698   -0.02721
 51 H    -0.01519    0.01007    0.03872
 52 H     0.00796    0.05156    0.09785
 53 H    -0.02224    0.00930   -0.01626
 54 H    -0.00606   -0.01000   -0.03592
 55 H    -0.01021   -0.00633   -0.01920
 56 H     0.02028   -0.04305    0.09413
 57 H    -0.00377    0.00382   -0.02201
 58 H     0.00289    0.00768   -0.00379
 59 H    -0.00417    0.02608   -0.00002
 60 H    -0.00386    0.02182   -0.00578
 61 H     0.00485    0.00689   -0.00208
 62 H     0.00320    0.01386   -0.00085
 63 H    -0.02341   -0.02397   -0.02494
 64 H     0.01844   -0.02350    0.01226
 65 O    -0.03029   -0.00427   -0.00598
 66 O    -0.01070    0.02002    0.07602
 67 O     0.00295    0.00968    0.00193
 68 O     0.00572   -0.01990    0.01624
 69 O    -0.00231    0.00537    0.00227
 70 O     0.00024    0.02830   -0.00051
 71 O    -0.01996    0.00081   -0.02429
 72 O    -0.00551    0.08840    0.01422

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164970    1.489822   14.199113    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447374    3.710220   14.188845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735783    1.490036   14.202027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023237    3.710187   14.196196    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305555    4.454582   16.309224    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018374    2.237922   16.326539    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733645    4.458619   16.271890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450938    2.236500   16.309002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733435    5.942621   14.195043    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021631    8.167402   14.201181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304590    5.937772   14.205264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587047    8.166418   14.201193    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593074    6.685959   16.304285    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303866    8.917953   16.314496    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017819    6.689283   16.298114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301997    1.487549   14.202696    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587203    3.711217   14.193702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161798    4.458749   16.280918    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588683    2.233763   16.304697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164446    5.941812   14.194821    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449082    8.167669   14.195790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733470    8.913790   16.298938    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446233    6.688541   16.300652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163647    8.914709   16.295888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172339    1.272180   20.073125    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120260    2.126719   18.985534    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857994    2.129040   20.682412    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839546    4.139861   19.660600    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975720    3.827487   18.573332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642315    3.602669   19.953237    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936874    4.680249   18.846785    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434972    1.276270   20.635627    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411207    2.948078   20.382840    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400364    5.895032   20.704451    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699247    6.600810   20.936837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806360    8.823131   20.053178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997026    8.874422   19.005366    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627085    7.953325   20.410303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996176    8.605323   18.984297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627121    5.649444   20.255076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520013    7.202917   20.517580    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318539    2.129726   19.966630    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849482    4.016787   19.556846    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095664    8.792435   19.959065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863369    2.168940   20.988432    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.012948    6.734316   21.051557    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827626    8.868934   19.989206    ( 0.0000,  0.0000,  0.0000)
  71 O      1.156012    4.457275   19.795628    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978109    6.376360   20.832067    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:52  -6.06   +inf  -266.931002    2             
iter:   2  14:12:55  -5.93  -3.95  -266.931097    2             
iter:   3  14:13:58  -6.76  -4.03  -266.930772    2             
iter:   4  14:15:01  -7.13  -4.86  -266.930772    2             
iter:   5  14:16:04  -7.82  -5.07  -266.930780    2             

Converged after 5 iterations.

Dipole moment: (30.874981, 14.121811, 0.067196) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.761979
Potential:     +464.396819
External:        +0.000000
XC:            -122.212638
Entropy (-ST):   -0.552563
Local:          +10.923300
--------------------------
Free energy:   -267.207061
Extrapolated:  -266.930780

Fermi level: -2.26495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50397    0.22902
  0   295     -2.47788    0.22343
  0   296     -2.45147    0.21648
  0   297     -2.30321    0.14862

  1   294     -2.56493    0.23814
  1   295     -2.54746    0.23600
  1   296     -2.50343    0.22892
  1   297     -2.39711    0.19736


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00101    0.04443
  1 Cu    0.00278    0.00055    0.04349
  2 Cu    0.00060   -0.00162    0.04446
  3 Cu    0.00161    0.00189    0.04575
  4 Cu    0.00632    0.00006   -0.02692
  5 Cu    0.00337    0.01069   -0.01355
  6 Cu   -0.00015   -0.00297   -0.02590
  7 Cu   -0.00025    0.00437   -0.00327
  8 Cu   -0.00090   -0.00236   -0.00059
  9 Cu   -0.00038   -0.00148    0.00055
 10 Cu   -0.00006   -0.00200   -0.00136
 11 Cu    0.00038   -0.00137   -0.00030
 12 Cu   -0.00047   -0.00420    0.00439
 13 Cu    0.00413   -0.00684   -0.00964
 14 Cu    0.00021   -0.00084   -0.00381
 15 Cu    0.00049   -0.00335   -0.00247
 16 Cu    0.00093    0.00053    0.04601
 17 Cu    0.00256    0.00099    0.03937
 18 Cu    0.00021    0.00249    0.04192
 19 Cu   -0.00143    0.00204    0.04381
 20 Cu   -0.00056   -0.00119   -0.00199
 21 Cu    0.00634    0.01060   -0.00855
 22 Cu   -0.00714    0.01314   -0.01148
 23 Cu   -0.00024    0.00060   -0.00142
 24 Cu    0.00049   -0.00144    0.00117
 25 Cu    0.00049   -0.00158    0.00137
 26 Cu    0.00055   -0.00242    0.00132
 27 Cu    0.00056   -0.00508    0.00436
 28 Cu    0.00176   -0.00454    0.00414
 29 Cu   -0.00009   -0.00415    0.00434
 30 Cu    0.00029    0.00135    0.04748
 31 Cu   -0.00284    0.00073    0.04378
 32 Cu   -0.00080    0.00441   -0.00012
 33 Cu   -0.00477    0.00001   -0.04113
 34 Cu    0.00268   -0.00287   -0.00249
 35 Cu    0.00068   -0.00131    0.00170
 36 Cu    0.00132   -0.00372    0.00469
 37 Cu    0.00119   -0.00245    0.00435
 38 Cu    0.00039    0.00429    0.04019
 39 Cu   -0.00005    0.00134    0.04682
 40 Cu   -0.00541    0.01180   -0.01445
 41 Cu    0.00762    0.01184   -0.01653
 42 Cu    0.00231    0.00996   -0.02799
 43 Cu    0.00009   -0.00179    0.00204
 44 Cu   -0.00008   -0.00157    0.00139
 45 Cu    0.00044   -0.00240    0.00466
 46 Cu    0.00024   -0.00320    0.00467
 47 Cu    0.00036   -0.00309    0.00448
 48 H    -0.02350    0.00119   -0.00081
 49 H    -0.01024   -0.00040   -0.01452
 50 H     0.00506   -0.00691   -0.02733
 51 H    -0.01546    0.01015    0.03868
 52 H     0.00842    0.05119    0.09635
 53 H    -0.02192    0.00911   -0.01730
 54 H    -0.00620   -0.01068   -0.03680
 55 H    -0.01078   -0.00747   -0.01938
 56 H     0.02072   -0.04458    0.09467
 57 H    -0.00447    0.00466   -0.02213
 58 H     0.00260    0.00771   -0.00401
 59 H    -0.00313    0.02584   -0.00004
 60 H    -0.00387    0.02176   -0.00426
 61 H     0.00465    0.00734   -0.00188
 62 H     0.00349    0.01428   -0.00064
 63 H    -0.01767   -0.01049   -0.01489
 64 H     0.01219   -0.01087    0.00795
 65 O    -0.03141   -0.00347   -0.00577
 66 O    -0.01055    0.02461    0.07619
 67 O     0.00015    0.01241    0.00188
 68 O     0.00431   -0.01597    0.01566
 69 O    -0.00150    0.00588   -0.00026
 70 O    -0.00066    0.03372   -0.00272
 71 O    -0.02402    0.00192   -0.02298
 72 O    -0.00611    0.07490    0.01040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164956    1.489850   14.199127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447347    3.710253   14.188892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735763    1.490067   14.202040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023214    3.710214   14.196228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305517    4.454620   16.309252    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018343    2.237942   16.326583    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733625    4.458650   16.271958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450911    2.236515   16.309031    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733415    5.942632   14.195080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021617    8.167417   14.201184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304577    5.937789   14.205283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587030    8.166435   14.201197    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593037    6.686017   16.304310    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303835    8.917997   16.314517    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017797    6.689337   16.298137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301977    1.487582   14.202711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587197    3.711252   14.193744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161759    4.458785   16.281046    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588646    2.233782   16.304716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164429    5.941815   14.194862    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449061    8.167677   14.195799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733448    8.913829   16.298929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446205    6.688597   16.300691    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163615    8.914747   16.295893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172404    1.272003   20.073179    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120529    2.126657   18.985521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858056    2.128918   20.682408    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839740    4.139618   19.660713    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975874    3.827424   18.573349    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642592    3.602580   19.953579    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937058    4.680359   18.847243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435044    1.276270   20.635558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411306    2.948182   20.382653    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400431    5.894647   20.704788    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699155    6.600442   20.936807    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806328    8.822909   20.053203    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996939    8.874259   19.005353    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627128    7.952775   20.410328    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996082    8.604806   18.984295    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627032    5.648919   20.254739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520162    7.202364   20.517757    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318759    2.129593   19.966652    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849687    4.016569   19.556872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095756    8.791832   19.959070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863428    2.168878   20.988335    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013091    6.733978   21.051664    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827637    8.868609   19.989234    ( 0.0000,  0.0000,  0.0000)
  71 O      1.156640    4.456929   19.795889    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978105    6.376790   20.832176    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:03  -5.34   +inf  -266.932476    2             
iter:   2  14:20:06  -5.14  -3.57  -266.932308    2             
iter:   3  14:21:09  -5.97  -3.65  -266.930647    2             
iter:   4  14:22:12  -6.35  -4.57  -266.930620    2             
iter:   5  14:23:15  -7.31  -4.86  -266.930643    2             
iter:   6  14:24:18  -7.28  -4.66  -266.930612    2             
iter:   7  14:25:21  -8.33  -5.31  -266.930615    2             

Converged after 7 iterations.

Dipole moment: (30.894588, 14.179496, 0.067963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.774514
Potential:     +464.406330
External:        +0.000000
XC:            -122.210065
Entropy (-ST):   -0.552579
Local:          +10.923923
--------------------------
Free energy:   -267.206904
Extrapolated:  -266.930615

Fermi level: -2.26488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50394    0.22903
  0   295     -2.47784    0.22344
  0   296     -2.45143    0.21648
  0   297     -2.30314    0.14863

  1   294     -2.56487    0.23814
  1   295     -2.54734    0.23600
  1   296     -2.50337    0.22892
  1   297     -2.39694    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00103    0.04255
  1 Cu    0.00288    0.00094    0.04170
  2 Cu    0.00053   -0.00163    0.04255
  3 Cu    0.00156    0.00229    0.04399
  4 Cu    0.00634    0.00050   -0.02706
  5 Cu    0.00337    0.01091   -0.01362
  6 Cu   -0.00014   -0.00254   -0.02611
  7 Cu   -0.00025    0.00464   -0.00333
  8 Cu   -0.00100   -0.00245   -0.00092
  9 Cu   -0.00032   -0.00153   -0.00038
 10 Cu    0.00008   -0.00216   -0.00165
 11 Cu    0.00045   -0.00141   -0.00116
 12 Cu   -0.00061   -0.00415    0.00259
 13 Cu    0.00429   -0.00738   -0.01177
 14 Cu    0.00047   -0.00074   -0.00597
 15 Cu    0.00057   -0.00393   -0.00469
 16 Cu    0.00095    0.00051    0.04431
 17 Cu    0.00251    0.00058    0.03755
 18 Cu    0.00028    0.00250    0.04029
 19 Cu   -0.00138    0.00163    0.04202
 20 Cu   -0.00064   -0.00157   -0.00214
 21 Cu    0.00633    0.01041   -0.00877
 22 Cu   -0.00720    0.01291   -0.01177
 23 Cu   -0.00010    0.00081   -0.00215
 24 Cu    0.00049   -0.00128    0.00116
 25 Cu    0.00029   -0.00142    0.00077
 26 Cu    0.00036   -0.00222    0.00122
 27 Cu    0.00028   -0.00454    0.00225
 28 Cu    0.00165   -0.00449    0.00198
 29 Cu   -0.00003   -0.00357    0.00216
 30 Cu    0.00032    0.00135    0.04559
 31 Cu   -0.00291    0.00112    0.04198
 32 Cu   -0.00084    0.00473   -0.00023
 33 Cu   -0.00484    0.00041   -0.04135
 34 Cu    0.00257   -0.00300   -0.00270
 35 Cu    0.00048   -0.00141    0.00081
 36 Cu    0.00109   -0.00362    0.00244
 37 Cu    0.00088   -0.00303    0.00230
 38 Cu    0.00031    0.00427    0.03853
 39 Cu   -0.00005    0.00095    0.04507
 40 Cu   -0.00539    0.01140   -0.01461
 41 Cu    0.00763    0.01145   -0.01661
 42 Cu    0.00234    0.00978   -0.02819
 43 Cu    0.00008   -0.00162    0.00128
 44 Cu    0.00006   -0.00142    0.00117
 45 Cu    0.00065   -0.00241    0.00229
 46 Cu    0.00037   -0.00267    0.00234
 47 Cu    0.00017   -0.00303    0.00222
 48 H    -0.02292    0.00059   -0.00097
 49 H    -0.01036   -0.00048   -0.01364
 50 H     0.00480   -0.00665   -0.02732
 51 H    -0.01626    0.01067    0.03868
 52 H     0.00889    0.05098    0.09470
 53 H    -0.02239    0.00805   -0.01833
 54 H    -0.00624   -0.01165   -0.03690
 55 H    -0.01181   -0.00913   -0.01987
 56 H     0.02146   -0.04656    0.09578
 57 H    -0.00558    0.00696   -0.02198
 58 H     0.00124    0.00819   -0.00427
 59 H    -0.00136    0.02600   -0.00017
 60 H    -0.00383    0.02197   -0.00276
 61 H     0.00426    0.00819   -0.00166
 62 H     0.00383    0.01515   -0.00021
 63 H    -0.00297    0.02003    0.01010
 64 H    -0.00492    0.02027   -0.00449
 65 O    -0.03336   -0.00241   -0.00558
 66 O    -0.01038    0.03009    0.07763
 67 O    -0.00354    0.01587    0.00208
 68 O     0.00319   -0.01009    0.01489
 69 O     0.00218    0.00498   -0.00440
 70 O    -0.00266    0.04022   -0.00447
 71 O    -0.02815    0.00484   -0.02225
 72 O    -0.00338   -0.00490   -0.00611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164938    1.489885   14.199138    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447315    3.710294   14.188946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735739    1.490106   14.202051    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023186    3.710246   14.196259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305472    4.454667   16.309287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018306    2.237972   16.326629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733600    4.458691   16.272033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450876    2.236538   16.309056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733390    5.942646   14.195118    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021601    8.167437   14.201184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304559    5.937811   14.205301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587008    8.166457   14.201198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592992    6.686082   16.304335    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303796    8.918051   16.314531    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017769    6.689399   16.298158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301951    1.487622   14.202724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587188    3.711293   14.193789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161710    4.458831   16.281191    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588600    2.233810   16.304732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164408    5.941821   14.194908    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449035    8.167689   14.195805    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733421    8.913877   16.298908    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446170    6.688658   16.300727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163575    8.914795   16.295888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172500    1.271775   20.073239    ( 0.0000,  0.0000,  0.0000)
  49 H      7.120867    2.126577   18.985511    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858133    2.128767   20.682406    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839986    4.139313   19.660850    ( 0.0000,  0.0000,  0.0000)
  52 H      3.976082    3.827328   18.573334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642962    3.602465   19.953975    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937291    4.680478   18.847791    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435127    1.276249   20.635475    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411434    2.948282   20.382414    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400502    5.894170   20.705206    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699049    6.599973   20.936765    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806303    8.822615   20.053233    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996835    8.874046   19.005356    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627176    7.952100   20.410365    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995974    8.604165   18.984293    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627003    5.648433   20.254455    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520268    7.201831   20.517914    ( 0.0000,  0.0000,  0.0000)
  65 O      7.319027    2.129441   19.966691    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849946    4.016374   19.556902    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095816    8.791129   19.959079    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863481    2.168861   20.988208    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013245    6.733564   21.051765    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827638    8.868299   19.989248    ( 0.0000,  0.0000,  0.0000)
  71 O      1.157334    4.456548   19.796246    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978097    6.376999   20.832236    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:02  -6.26   +inf  -266.930368    2             
iter:   2  14:28:05  -7.21  -4.44  -266.930400    2             
iter:   3  14:29:08  -7.86  -4.53  -266.930372    2             

Converged after 3 iterations.

Dipole moment: (30.917160, 14.237941, 0.067449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.740767
Potential:     +464.375094
External:        +0.000000
XC:            -122.210401
Entropy (-ST):   -0.552584
Local:          +10.921995
--------------------------
Free energy:   -267.206664
Extrapolated:  -266.930372

Fermi level: -2.26584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50486    0.22902
  0   295     -2.47880    0.22344
  0   296     -2.45236    0.21648
  0   297     -2.30409    0.14862

  1   294     -2.56583    0.23814
  1   295     -2.54835    0.23600
  1   296     -2.50433    0.22892
  1   297     -2.39770    0.19724


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00104    0.04109
  1 Cu    0.00289    0.00041    0.04012
  2 Cu    0.00054   -0.00163    0.04113
  3 Cu    0.00156    0.00172    0.04252
  4 Cu    0.00628    0.00008   -0.02850
  5 Cu    0.00331    0.01062   -0.01501
  6 Cu   -0.00013   -0.00280   -0.02751
  7 Cu   -0.00033    0.00434   -0.00482
  8 Cu   -0.00078   -0.00335   -0.00116
  9 Cu   -0.00003   -0.00223   -0.00133
 10 Cu    0.00013   -0.00299   -0.00174
 11 Cu    0.00080   -0.00172   -0.00174
 12 Cu   -0.00070   -0.00463    0.00109
 13 Cu    0.00413   -0.00840   -0.01085
 14 Cu    0.00028   -0.00131   -0.00624
 15 Cu    0.00101   -0.00483   -0.00305
 16 Cu    0.00095    0.00051    0.04281
 17 Cu    0.00250    0.00107    0.03605
 18 Cu    0.00030    0.00250    0.03870
 19 Cu   -0.00137    0.00211    0.04050
 20 Cu   -0.00064   -0.00125   -0.00350
 21 Cu    0.00642    0.01084   -0.01012
 22 Cu   -0.00729    0.01332   -0.01310
 23 Cu    0.00043    0.00135   -0.00281
 24 Cu    0.00058   -0.00131    0.00119
 25 Cu    0.00028   -0.00108    0.00018
 26 Cu    0.00052   -0.00221    0.00118
 27 Cu    0.00085   -0.00330    0.00313
 28 Cu    0.00184   -0.00514    0.00419
 29 Cu   -0.00019   -0.00249    0.00306
 30 Cu    0.00033    0.00132    0.04404
 31 Cu   -0.00291    0.00058    0.04041
 32 Cu   -0.00075    0.00440   -0.00167
 33 Cu   -0.00484   -0.00001   -0.04280
 34 Cu    0.00276   -0.00372   -0.00283
 35 Cu    0.00029   -0.00188   -0.00016
 36 Cu    0.00213   -0.00400    0.00114
 37 Cu    0.00133   -0.00439    0.00286
 38 Cu    0.00029    0.00427    0.03700
 39 Cu   -0.00004    0.00147    0.04353
 40 Cu   -0.00548    0.01184   -0.01600
 41 Cu    0.00769    0.01189   -0.01804
 42 Cu    0.00230    0.01014   -0.02965
 43 Cu   -0.00000   -0.00094    0.00041
 44 Cu    0.00022   -0.00110    0.00115
 45 Cu    0.00066   -0.00308    0.00523
 46 Cu    0.00059   -0.00164    0.00444
 47 Cu    0.00063   -0.00381    0.00512
 48 H    -0.02279    0.00004   -0.00072
 49 H    -0.00727   -0.00148   -0.01222
 50 H     0.00414   -0.00804   -0.02667
 51 H    -0.01718    0.00791    0.04037
 52 H     0.00997    0.04924    0.09506
 53 H    -0.01933    0.00367   -0.01526
 54 H    -0.00287   -0.01110   -0.03309
 55 H    -0.01084   -0.00952   -0.01943
 56 H     0.02075   -0.04660    0.09398
 57 H    -0.00677    0.00684   -0.01606
 58 H    -0.00095    0.00726   -0.00314
 59 H    -0.00144    0.02188    0.00032
 60 H    -0.00400    0.01880   -0.00273
 61 H     0.00526    0.00514   -0.00215
 62 H     0.00409    0.00978    0.00171
 63 H     0.00488    0.04124    0.02404
 64 H    -0.01598    0.04346   -0.00978
 65 O    -0.02494   -0.00353   -0.00821
 66 O    -0.00874    0.01627    0.08885
 67 O     0.00916   -0.00308   -0.00143
 68 O     0.01099   -0.02421    0.01640
 69 O     0.00415   -0.00716    0.01375
 70 O    -0.00325    0.02349   -0.00587
 71 O    -0.01063    0.00591   -0.02539
 72 O    -0.00577    0.03162    0.00153

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164917    1.489918   14.199143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447281    3.710335   14.188996    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735712    1.490142   14.202058    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023156    3.710280   14.196284    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305418    4.454719   16.309315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018261    2.238000   16.326685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733565    4.458735   16.272112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450837    2.236559   16.309093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733365    5.942670   14.195151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021581    8.167462   14.201181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304536    5.937841   14.205311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586984    8.166486   14.201194    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592943    6.686168   16.304367    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303752    8.918108   16.314562    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017734    6.689479   16.298187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301922    1.487661   14.202733    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587175    3.711336   14.193828    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161661    4.458883   16.281341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588549    2.233833   16.304752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164384    5.941835   14.194950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449007    8.167707   14.195807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733388    8.913928   16.298906    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446129    6.688736   16.300783    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163530    8.914845   16.295902    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172625    1.271485   20.073307    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121309    2.126466   18.985514    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858222    2.128567   20.682405    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840278    4.138916   19.661040    ( 0.0000,  0.0000,  0.0000)
  52 H      3.976363    3.827193   18.573313    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643456    3.602279   19.954454    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937607    4.680609   18.848462    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435230    1.276196   20.635378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411595    2.948363   20.382126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400563    5.893597   20.705764    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698909    6.599389   20.936721    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806286    8.822208   20.053274    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996711    8.873752   19.005374    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627240    7.951261   20.410409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995854    8.603341   18.984312    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627115    5.648208   20.254370    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520212    7.201559   20.517996    ( 0.0000,  0.0000,  0.0000)
  65 O      7.319422    2.129258   19.966719    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850278    4.016070   19.557070    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095969    8.790132   19.959060    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863606    2.168746   20.988070    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013392    6.732946   21.052042    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827620    8.867847   19.989230    ( 0.0000,  0.0000,  0.0000)
  71 O      1.158270    4.456143   19.796668    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978059    6.377339   20.832321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:19  -5.63   +inf  -266.931288    3             
iter:   2  14:37:22  -5.42  -3.71  -266.930631    2             
iter:   3  14:38:25  -6.33  -3.78  -266.930055    2             
iter:   4  14:39:28  -7.19  -4.63  -266.930058    2             
iter:   5  14:40:31  -7.73  -4.86  -266.930059    2             

Converged after 5 iterations.

Dipole moment: (30.943758, 14.330755, 0.068142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.804138
Potential:     +464.430659
External:        +0.000000
XC:            -122.204114
Entropy (-ST):   -0.552587
Local:          +10.923828
--------------------------
Free energy:   -267.206352
Extrapolated:  -266.930059

Fermi level: -2.26547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50453    0.22903
  0   295     -2.47845    0.22344
  0   296     -2.45203    0.21649
  0   297     -2.30373    0.14862

  1   294     -2.56547    0.23814
  1   295     -2.54790    0.23599
  1   296     -2.50397    0.22892
  1   297     -2.39733    0.19724


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00106    0.04028
  1 Cu    0.00298    0.00012    0.03951
  2 Cu    0.00049   -0.00164    0.04035
  3 Cu    0.00154    0.00145    0.04202
  4 Cu    0.00612    0.00024   -0.02744
  5 Cu    0.00327    0.01072   -0.01448
  6 Cu   -0.00005   -0.00274   -0.02660
  7 Cu   -0.00041    0.00450   -0.00441
  8 Cu   -0.00078   -0.00261   -0.00143
  9 Cu   -0.00026   -0.00169   -0.00111
 10 Cu   -0.00008   -0.00235   -0.00215
 11 Cu    0.00054   -0.00141   -0.00172
 12 Cu   -0.00044   -0.00435    0.00225
 13 Cu    0.00423   -0.00714   -0.01208
 14 Cu    0.00038   -0.00100   -0.00646
 15 Cu    0.00076   -0.00371   -0.00498
 16 Cu    0.00095    0.00046    0.04231
 17 Cu    0.00249    0.00136    0.03539
 18 Cu    0.00033    0.00252    0.03838
 19 Cu   -0.00136    0.00239    0.03982
 20 Cu   -0.00064   -0.00131   -0.00313
 21 Cu    0.00623    0.01074   -0.00915
 22 Cu   -0.00709    0.01319   -0.01213
 23 Cu   -0.00006    0.00079   -0.00279
 24 Cu    0.00036   -0.00138    0.00076
 25 Cu    0.00033   -0.00157    0.00032
 26 Cu    0.00067   -0.00232    0.00078
 27 Cu    0.00054   -0.00505    0.00150
 28 Cu    0.00181   -0.00470    0.00145
 29 Cu   -0.00009   -0.00404    0.00139
 30 Cu    0.00034    0.00134    0.04314
 31 Cu   -0.00297    0.00030    0.03981
 32 Cu   -0.00068    0.00463   -0.00123
 33 Cu   -0.00481    0.00013   -0.04175
 34 Cu    0.00277   -0.00311   -0.00322
 35 Cu    0.00059   -0.00154    0.00010
 36 Cu    0.00139   -0.00380    0.00167
 37 Cu    0.00119   -0.00290    0.00209
 38 Cu    0.00025    0.00428    0.03668
 39 Cu   -0.00004    0.00175    0.04307
 40 Cu   -0.00531    0.01168   -0.01536
 41 Cu    0.00747    0.01175   -0.01743
 42 Cu    0.00225    0.01009   -0.02847
 43 Cu    0.00024   -0.00160    0.00058
 44 Cu    0.00012   -0.00138    0.00065
 45 Cu    0.00061   -0.00254    0.00182
 46 Cu    0.00055   -0.00321    0.00146
 47 Cu    0.00042   -0.00307    0.00169
 48 H    -0.02210   -0.00050   -0.00117
 49 H    -0.00787   -0.00109   -0.01183
 50 H     0.00460   -0.00720   -0.02711
 51 H    -0.01745    0.00943    0.04003
 52 H     0.00986    0.05087    0.09911
 53 H    -0.01939    0.00517   -0.01784
 54 H    -0.00327   -0.01239   -0.03343
 55 H    -0.01182   -0.01023   -0.01994
 56 H     0.02205   -0.04848    0.09548
 57 H    -0.00620    0.00627   -0.01825
 58 H    -0.00021    0.00733   -0.00370
 59 H    -0.00078    0.02321   -0.00025
 60 H    -0.00357    0.02013   -0.00412
 61 H     0.00427    0.00595   -0.00164
 62 H     0.00408    0.01130    0.00009
 63 H     0.01421    0.05659    0.03920
 64 H    -0.02798    0.06225   -0.02024
 65 O    -0.02928   -0.00315   -0.00917
 66 O    -0.00567    0.02645    0.07961
 67 O    -0.00146    0.00880    0.00034
 68 O     0.00798   -0.01631    0.01486
 69 O     0.00672   -0.00415    0.00030
 70 O    -0.00435    0.03888   -0.00521
 71 O    -0.02416    0.01090   -0.02864
 72 O     0.00167   -0.08571   -0.02017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164893    1.489956   14.199140    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447240    3.710382   14.189046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735678    1.490185   14.202055    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023121    3.710320   14.196302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305358    4.454780   16.309347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018207    2.238040   16.326740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733522    4.458787   16.272193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450791    2.236592   16.309122    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733335    5.942697   14.195178    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021556    8.167493   14.201169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304508    5.937875   14.205314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586956    8.166519   14.201182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592888    6.686256   16.304390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303701    8.918175   16.314579    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017691    6.689563   16.298204    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301888    1.487706   14.202734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587160    3.711384   14.193864    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161604    4.458945   16.281502    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588492    2.233869   16.304767    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164357    5.941852   14.194991    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448975    8.167730   14.195800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733348    8.913989   16.298886    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446083    6.688815   16.300825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163478    8.914906   16.295898    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172794    1.271118   20.073380    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121864    2.126325   18.985539    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858330    2.128321   20.682406    ( 0.0000,  0.0000,  0.0000)
  51 H      2.840623    4.138431   19.661283    ( 0.0000,  0.0000,  0.0000)
  52 H      3.976731    3.827027   18.573322    ( 0.0000,  0.0000,  0.0000)
  53 H      0.644094    3.602028   19.955000    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938018    4.680738   18.849273    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435346    1.276097   20.635263    ( 0.0000,  0.0000,  0.0000)
  56 H      4.411805    2.948408   20.381791    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400621    5.892904   20.706459    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698737    6.598672   20.936669    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806284    8.821683   20.053322    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996568    8.873378   19.005395    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627312    7.950245   20.410466    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995719    8.602326   18.984336    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627497    5.648454   20.254685    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519837    7.201794   20.517870    ( 0.0000,  0.0000,  0.0000)
  65 O      7.319915    2.129043   19.966723    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850734    4.015758   19.557280    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096105    8.788935   19.959028    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863781    2.168608   20.987900    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013501    6.732131   21.052366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827570    8.867403   19.989182    ( 0.0000,  0.0000,  0.0000)
  71 O      1.159330    4.455765   19.797128    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978072    6.376477   20.832184    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:37  -5.31   +inf  -266.932383    2             
iter:   2  14:46:40  -5.09  -3.54  -266.931208    2             
iter:   3  14:47:43  -5.97  -3.61  -266.929860    2             
iter:   4  14:48:46  -6.39  -4.55  -266.929869    2             
iter:   5  14:49:49  -7.18  -4.67  -266.929855    2             
iter:   6  14:50:52  -7.14  -4.57  -266.929842    2             
iter:   7  14:51:55  -7.75  -5.03  -266.929840    2             

Converged after 7 iterations.

Dipole moment: (30.971031, 14.433519, 0.068041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.811927
Potential:     +464.437939
External:        +0.000000
XC:            -122.205045
Entropy (-ST):   -0.552584
Local:          +10.925485
--------------------------
Free energy:   -267.206132
Extrapolated:  -266.929840

Fermi level: -2.26500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50405    0.22902
  0   295     -2.47800    0.22345
  0   296     -2.45158    0.21649
  0   297     -2.30327    0.14863

  1   294     -2.56500    0.23814
  1   295     -2.54735    0.23598
  1   296     -2.50351    0.22892
  1   297     -2.39705    0.19732


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00103    0.04232
  1 Cu    0.00288    0.00094    0.04146
  2 Cu    0.00054   -0.00164    0.04231
  3 Cu    0.00157    0.00224    0.04367
  4 Cu    0.00618    0.00064   -0.02682
  5 Cu    0.00333    0.01096   -0.01360
  6 Cu   -0.00014   -0.00240   -0.02584
  7 Cu   -0.00032    0.00472   -0.00328
  8 Cu   -0.00101   -0.00263   -0.00068
  9 Cu   -0.00022   -0.00166   -0.00042
 10 Cu    0.00016   -0.00237   -0.00142
 11 Cu    0.00049   -0.00153   -0.00112
 12 Cu   -0.00028   -0.00439    0.00217
 13 Cu    0.00417   -0.00738   -0.01154
 14 Cu    0.00015   -0.00115   -0.00566
 15 Cu    0.00066   -0.00371   -0.00408
 16 Cu    0.00095    0.00049    0.04396
 17 Cu    0.00252    0.00055    0.03729
 18 Cu    0.00028    0.00249    0.03991
 19 Cu   -0.00138    0.00161    0.04175
 20 Cu   -0.00067   -0.00154   -0.00214
 21 Cu    0.00622    0.01049   -0.00864
 22 Cu   -0.00716    0.01297   -0.01161
 23 Cu   -0.00007    0.00094   -0.00215
 24 Cu    0.00048   -0.00116    0.00147
 25 Cu    0.00029   -0.00131    0.00096
 26 Cu    0.00036   -0.00220    0.00150
 27 Cu    0.00040   -0.00467    0.00201
 28 Cu    0.00163   -0.00467    0.00239
 29 Cu   -0.00006   -0.00337    0.00173
 30 Cu    0.00033    0.00135    0.04532
 31 Cu   -0.00291    0.00111    0.04172
 32 Cu   -0.00089    0.00482   -0.00016
 33 Cu   -0.00485    0.00056   -0.04117
 34 Cu    0.00260   -0.00325   -0.00254
 35 Cu    0.00044   -0.00160    0.00079
 36 Cu    0.00124   -0.00379    0.00183
 37 Cu    0.00111   -0.00296    0.00269
 38 Cu    0.00030    0.00427    0.03816
 39 Cu   -0.00005    0.00092    0.04480
 40 Cu   -0.00542    0.01133   -0.01446
 41 Cu    0.00757    0.01145   -0.01650
 42 Cu    0.00226    0.00984   -0.02795
 43 Cu    0.00014   -0.00142    0.00129
 44 Cu    0.00015   -0.00135    0.00143
 45 Cu    0.00076   -0.00246    0.00246
 46 Cu    0.00043   -0.00287    0.00182
 47 Cu    0.00023   -0.00294    0.00221
 48 H    -0.02192   -0.00006   -0.00155
 49 H    -0.00912   -0.00103   -0.01331
 50 H     0.00580   -0.00702   -0.02764
 51 H    -0.01573    0.01023    0.03879
 52 H     0.00849    0.05186    0.10479
 53 H    -0.01775    0.00938   -0.02078
 54 H    -0.00423   -0.01310   -0.03750
 55 H    -0.01149   -0.00968   -0.01918
 56 H     0.02147   -0.04887    0.09559
 57 H    -0.00372    0.00240   -0.02263
 58 H     0.00272    0.00915   -0.00328
 59 H    -0.00250    0.02384   -0.00020
 60 H    -0.00222    0.02084   -0.00784
 61 H     0.00279    0.00645   -0.00057
 62 H     0.00397    0.01296   -0.00260
 63 H    -0.00372    0.02092    0.01049
 64 H    -0.00719    0.02694   -0.00708
 65 O    -0.03194   -0.00415   -0.00545
 66 O    -0.01123    0.02805    0.06195
 67 O    -0.00779    0.01917    0.00444
 68 O     0.00151   -0.01291    0.01439
 69 O    -0.00106    0.01069   -0.00609
 70 O     0.00029    0.04400    0.00233
 71 O    -0.03581    0.00571   -0.02449
 72 O    -0.00059   -0.00604   -0.00335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164862    1.490002   14.199136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447192    3.710440   14.189105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735640    1.490236   14.202053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023077    3.710366   14.196320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305291    4.454853   16.309384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018140    2.238098   16.326804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733464    4.458847   16.272292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450732    2.236641   16.309153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733297    5.942731   14.195208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021525    8.167535   14.201155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304473    5.937918   14.205317    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586921    8.166563   14.201168    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592820    6.686355   16.304407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303638    8.918256   16.314591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017637    6.689663   16.298212    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301845    1.487758   14.202734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587141    3.711440   14.193904    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161533    4.459022   16.281680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588422    2.233921   16.304784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164325    5.941875   14.195039    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448936    8.167760   14.195790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733301    8.914065   16.298849    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446026    6.688899   16.300853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163412    8.914985   16.295877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173033    1.270655   20.073454    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122555    2.126144   18.985571    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858483    2.128011   20.682411    ( 0.0000,  0.0000,  0.0000)
  51 H      2.841076    4.137837   19.661568    ( 0.0000,  0.0000,  0.0000)
  52 H      3.977196    3.826820   18.573429    ( 0.0000,  0.0000,  0.0000)
  53 H      0.644961    3.601752   19.955596    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938544    4.680858   18.850221    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435489    1.275943   20.635139    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412071    2.948411   20.381364    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400714    5.891987   20.707277    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698569    6.597796   20.936613    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806278    8.821001   20.053380    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996423    8.872899   19.005361    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627368    7.948993   20.410561    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995562    8.601071   18.984326    ( 0.0000,  0.0000,  0.0000)
  63 H      4.627968    5.648775   20.255093    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519353    7.202162   20.517671    ( 0.0000,  0.0000,  0.0000)
  65 O      7.320512    2.128772   19.966755    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851279    4.015454   19.557254    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096120    8.787624   19.959041    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863922    2.168491   20.987680    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013681    6.731272   21.052652    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827547    8.867038   19.989214    ( 0.0000,  0.0000,  0.0000)
  71 O      1.160387    4.455342   19.797711    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978120    6.375219   20.832009    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:54:59  -5.69   +inf  -266.929599    3             
iter:   2  14:56:03  -6.34  -4.06  -266.929457    2             
iter:   3  14:57:06  -7.12  -4.14  -266.929443    2             
iter:   4  14:58:09  -6.94  -4.49  -266.929439    2             
iter:   5  14:59:12  -7.16  -4.56  -266.929403    2             
iter:   6  15:00:15  -7.83  -4.81  -266.929404    1             

Converged after 6 iterations.

Dipole moment: (31.007233, 14.536168, 0.068612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.868218
Potential:     +464.489582
External:        +0.000000
XC:            -122.199901
Entropy (-ST):   -0.552599
Local:          +10.925433
--------------------------
Free energy:   -267.205704
Extrapolated:  -266.929404

Fermi level: -2.26479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50384    0.22902
  0   295     -2.47782    0.22345
  0   296     -2.45139    0.21650
  0   297     -2.30308    0.14864

  1   294     -2.56482    0.23815
  1   295     -2.54712    0.23598
  1   296     -2.50333    0.22893
  1   297     -2.39683    0.19731


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00104    0.04122
  1 Cu    0.00284    0.00102    0.04047
  2 Cu    0.00058   -0.00166    0.04127
  3 Cu    0.00157    0.00237    0.04276
  4 Cu    0.00607    0.00093   -0.02698
  5 Cu    0.00330    0.01109   -0.01408
  6 Cu   -0.00013   -0.00218   -0.02606
  7 Cu   -0.00036    0.00488   -0.00378
  8 Cu   -0.00103   -0.00220   -0.00006
  9 Cu   -0.00027   -0.00157   -0.00009
 10 Cu    0.00021   -0.00203   -0.00082
 11 Cu    0.00056   -0.00150   -0.00066
 12 Cu    0.00072   -0.00470   -0.00008
 13 Cu    0.00462   -0.00837   -0.01315
 14 Cu   -0.00039   -0.00114   -0.00981
 15 Cu    0.00028   -0.00404   -0.00520
 16 Cu    0.00097    0.00051    0.04304
 17 Cu    0.00257    0.00047    0.03627
 18 Cu    0.00020    0.00251    0.03909
 19 Cu   -0.00143    0.00154    0.04068
 20 Cu   -0.00068   -0.00168   -0.00265
 21 Cu    0.00608    0.01039   -0.00889
 22 Cu   -0.00703    0.01288   -0.01183
 23 Cu   -0.00012    0.00054   -0.00195
 24 Cu    0.00049   -0.00127    0.00211
 25 Cu    0.00043   -0.00176    0.00141
 26 Cu    0.00038   -0.00240    0.00212
 27 Cu    0.00040   -0.00483    0.00131
 28 Cu    0.00144   -0.00455    0.00309
 29 Cu    0.00019   -0.00264    0.00078
 30 Cu    0.00032    0.00134    0.04423
 31 Cu   -0.00286    0.00123    0.04067
 32 Cu   -0.00090    0.00500   -0.00064
 33 Cu   -0.00482    0.00086   -0.04136
 34 Cu    0.00268   -0.00291   -0.00179
 35 Cu    0.00051   -0.00153    0.00135
 36 Cu    0.00088   -0.00418   -0.00032
 37 Cu    0.00126   -0.00292    0.00227
 38 Cu    0.00036    0.00430    0.03731
 39 Cu   -0.00005    0.00082    0.04387
 40 Cu   -0.00538    0.01105   -0.01486
 41 Cu    0.00746    0.01123   -0.01697
 42 Cu    0.00219    0.00975   -0.02805
 43 Cu    0.00014   -0.00187    0.00158
 44 Cu    0.00020   -0.00151    0.00190
 45 Cu    0.00109   -0.00231    0.00351
 46 Cu    0.00032   -0.00275    0.00073
 47 Cu    0.00022   -0.00261    0.00269
 48 H    -0.02193   -0.00024   -0.00186
 49 H    -0.00861   -0.00150   -0.01427
 50 H     0.00556   -0.00714   -0.02762
 51 H    -0.01386    0.01012    0.03790
 52 H     0.00922    0.05011    0.09914
 53 H    -0.01752    0.00777   -0.02111
 54 H    -0.00444   -0.01249   -0.04138
 55 H    -0.01072   -0.00824   -0.01840
 56 H     0.02113   -0.04845    0.09450
 57 H    -0.00397    0.00198   -0.02219
 58 H     0.00370    0.00840   -0.00311
 59 H    -0.00344    0.02316    0.00008
 60 H    -0.00200    0.02036   -0.00644
 61 H     0.00182    0.00564   -0.00021
 62 H     0.00401    0.01226   -0.00094
 63 H    -0.02760   -0.02885   -0.02964
 64 H     0.02252   -0.02610    0.01303
 65 O    -0.03126   -0.00620   -0.00425
 66 O    -0.01679    0.02718    0.06664
 67 O    -0.00806    0.01939    0.00277
 68 O     0.00240   -0.01690    0.01439
 69 O    -0.00162    0.01244   -0.00647
 70 O     0.00384    0.04100    0.00227
 71 O    -0.03546    0.00670   -0.02274
 72 O    -0.00713    0.10660    0.01792

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164823    1.490063   14.199141    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447136    3.710509   14.189179    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735597    1.490302   14.202059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023025    3.710418   14.196345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305232    4.454934   16.309390    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018064    2.238157   16.326854    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733380    4.458915   16.272343    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450654    2.236702   16.309168    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733250    5.942766   14.195244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021488    8.167586   14.201150    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304432    5.937964   14.205327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586877    8.166614   14.201163    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592738    6.686463   16.304405    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303558    8.918354   16.314610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017577    6.689791   16.298193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301793    1.487824   14.202746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587116    3.711505   14.193960    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161439    4.459106   16.281839    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588343    2.233991   16.304796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164289    5.941898   14.195100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448893    8.167794   14.195786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733251    8.914159   16.298812    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445957    6.688992   16.300850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163331    8.915088   16.295846    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173345    1.270086   20.073522    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123400    2.125913   18.985593    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858683    2.127625   20.682420    ( 0.0000,  0.0000,  0.0000)
  51 H      2.841682    4.137127   19.661884    ( 0.0000,  0.0000,  0.0000)
  52 H      3.977787    3.826547   18.573555    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646076    3.601421   19.956236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939194    4.680976   18.851245    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435677    1.275748   20.635022    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412395    2.948373   20.380829    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400840    5.890824   20.708230    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698417    6.596737   20.936557    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806254    8.820140   20.053452    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996280    8.872300   19.005289    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627393    7.947476   20.410700    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995383    8.599550   18.984305    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628139    5.648351   20.254934    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519246    7.201790   20.517725    ( 0.0000,  0.0000,  0.0000)
  65 O      7.321229    2.128405   19.966837    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851833    4.015147   19.557058    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096001    8.786198   19.959078    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864045    2.168324   20.987410    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013939    6.730393   21.052892    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827611    8.866709   19.989331    ( 0.0000,  0.0000,  0.0000)
  71 O      1.161446    4.454886   19.798451    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978099    6.375401   20.832146    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:21  -5.70   +inf  -266.929188    2             
iter:   2  15:05:24  -6.41  -4.09  -266.929052    2             
iter:   3  15:06:27  -7.14  -4.23  -266.929048    2             
iter:   4  15:07:30  -6.69  -4.42  -266.929002    2             
iter:   5  15:08:33  -7.88  -4.57  -266.929005    2             

Converged after 5 iterations.

Dipole moment: (31.053410, 14.640798, 0.069299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.878144
Potential:     +464.499557
External:        +0.000000
XC:            -122.197114
Entropy (-ST):   -0.552619
Local:          +10.923006
--------------------------
Free energy:   -267.205314
Extrapolated:  -266.929005

Fermi level: -2.26477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50385    0.22903
  0   295     -2.47783    0.22346
  0   296     -2.45139    0.21650
  0   297     -2.30306    0.14864

  1   294     -2.56480    0.23815
  1   295     -2.54703    0.23597
  1   296     -2.50332    0.22893
  1   297     -2.39670    0.19726


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00105    0.03993
  1 Cu    0.00290    0.00131    0.03919
  2 Cu    0.00056   -0.00167    0.03994
  3 Cu    0.00156    0.00268    0.04160
  4 Cu    0.00599    0.00128   -0.02744
  5 Cu    0.00326    0.01137   -0.01451
  6 Cu   -0.00012   -0.00187   -0.02649
  7 Cu   -0.00039    0.00522   -0.00424
  8 Cu   -0.00101   -0.00255   -0.00119
  9 Cu   -0.00028   -0.00193   -0.00231
 10 Cu    0.00026   -0.00242   -0.00210
 11 Cu    0.00096   -0.00168   -0.00246
 12 Cu    0.00075   -0.00439   -0.00073
 13 Cu    0.00532   -0.00890   -0.01533
 14 Cu    0.00037   -0.00044   -0.01136
 15 Cu    0.00010   -0.00515   -0.00747
 16 Cu    0.00098    0.00046    0.04178
 17 Cu    0.00259    0.00016    0.03495
 18 Cu    0.00018    0.00251    0.03786
 19 Cu   -0.00146    0.00123    0.03934
 20 Cu   -0.00069   -0.00193   -0.00316
 21 Cu    0.00603    0.01023   -0.00944
 22 Cu   -0.00697    0.01270   -0.01228
 23 Cu    0.00014    0.00068   -0.00368
 24 Cu    0.00064   -0.00126    0.00119
 25 Cu    0.00062   -0.00182   -0.00000
 26 Cu    0.00050   -0.00240    0.00135
 27 Cu    0.00071   -0.00468    0.00042
 28 Cu    0.00201   -0.00502    0.00082
 29 Cu    0.00042   -0.00312   -0.00004
 30 Cu    0.00031    0.00137    0.04292
 31 Cu   -0.00290    0.00154    0.03937
 32 Cu   -0.00091    0.00531   -0.00108
 33 Cu   -0.00484    0.00120   -0.04175
 34 Cu    0.00295   -0.00319   -0.00291
 35 Cu    0.00044   -0.00178   -0.00056
 36 Cu    0.00064   -0.00388   -0.00279
 37 Cu    0.00132   -0.00357    0.00030
 38 Cu    0.00036    0.00428    0.03615
 39 Cu   -0.00004    0.00050    0.04263
 40 Cu   -0.00543    0.01075   -0.01535
 41 Cu    0.00744    0.01097   -0.01750
 42 Cu    0.00211    0.00953   -0.02858
 43 Cu    0.00002   -0.00177   -0.00016
 44 Cu    0.00024   -0.00131    0.00101
 45 Cu    0.00073   -0.00301    0.00186
 46 Cu    0.00025   -0.00211    0.00021
 47 Cu    0.00050   -0.00345    0.00180
 48 H    -0.02110   -0.00127   -0.00186
 49 H    -0.00571   -0.00171   -0.01269
 50 H     0.00393   -0.00689   -0.02700
 51 H    -0.01552    0.00965    0.03790
 52 H     0.01178    0.04740    0.08809
 53 H    -0.01742    0.00124   -0.01916
 54 H    -0.00253   -0.01197   -0.04140
 55 H    -0.01109   -0.00828   -0.01866
 56 H     0.02180   -0.04868    0.09368
 57 H    -0.00692    0.00466   -0.01639
 58 H     0.00121    0.00589   -0.00258
 59 H    -0.00087    0.02117    0.00058
 60 H    -0.00295    0.01858   -0.00084
 61 H     0.00198    0.00407   -0.00099
 62 H     0.00454    0.00834    0.00332
 63 H    -0.01986   -0.01359   -0.01720
 64 H     0.01582   -0.01424    0.00895
 65 O    -0.02590   -0.00307   -0.00850
 66 O    -0.01258    0.02348    0.08442
 67 O     0.00394    0.00514   -0.00210
 68 O     0.00962   -0.01946    0.01393
 69 O     0.00411   -0.00459    0.00572
 70 O    -0.00265    0.03080   -0.00302
 71 O    -0.02145    0.00878   -0.02564
 72 O    -0.00684    0.07955    0.01253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164773    1.490134   14.199134    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447069    3.710584   14.189225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735550    1.490375   14.202050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022972    3.710474   14.196340    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305186    4.455026   16.309344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017999    2.238198   16.326830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733280    4.459005   16.272294    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450547    2.236748   16.309111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733198    5.942805   14.195251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021446    8.167648   14.201138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304388    5.938010   14.205319    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586826    8.166672   14.201154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592647    6.686579   16.304364    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303470    8.918459   16.314591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017514    6.689942   16.298126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301739    1.487897   14.202748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587085    3.711573   14.193994    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161316    4.459204   16.281922    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588254    2.234067   16.304763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164243    5.941921   14.195141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448844    8.167836   14.195771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733192    8.914257   16.298743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445870    6.689106   16.300797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163239    8.915200   16.295785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173744    1.269370   20.073581    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124484    2.125614   18.985622    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858913    2.127139   20.682428    ( 0.0000,  0.0000,  0.0000)
  51 H      2.842432    4.136278   19.662273    ( 0.0000,  0.0000,  0.0000)
  52 H      3.978601    3.826182   18.573559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647481    3.600894   19.956949    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940031    4.681086   18.852321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435905    1.275488   20.634893    ( 0.0000,  0.0000,  0.0000)
  56 H      4.412826    2.948238   20.380230    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400942    5.889420   20.709445    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698239    6.595408   20.936508    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806258    8.819041   20.053553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996116    8.871534   19.005284    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627386    7.945613   20.410878    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995192    8.597639   18.984363    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628085    5.647313   20.254319    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519478    7.200741   20.518014    ( 0.0000,  0.0000,  0.0000)
  65 O      7.322179    2.127982   19.966889    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852479    4.014783   19.557087    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095962    8.784352   19.959045    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864301    2.168021   20.987087    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014174    6.729143   21.053322    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827649    8.866244   19.989441    ( 0.0000,  0.0000,  0.0000)
  71 O      1.162767    4.454439   19.799297    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977993    6.376857   20.832562    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:44  -5.12   +inf  -266.931065    2             
iter:   2  15:14:47  -5.07  -3.49  -266.929859    2             
iter:   3  15:15:50  -5.92  -3.61  -266.928512    2             
iter:   4  15:16:53  -6.12  -4.18  -266.928433    2             
iter:   5  15:17:56  -6.92  -4.43  -266.928417    2             
iter:   6  15:18:59  -7.15  -4.24  -266.928408    2             
iter:   7  15:20:02  -7.00  -4.48  -266.928418    2             
iter:   8  15:21:05  -7.78  -5.00  -266.928432    2             

Converged after 8 iterations.

Dipole moment: (31.105999, 14.781814, 0.066991) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.749931
Potential:     +464.381563
External:        +0.000000
XC:            -122.209175
Entropy (-ST):   -0.552571
Local:          +10.925397
--------------------------
Free energy:   -267.204718
Extrapolated:  -266.928432

Fermi level: -2.26487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50377    0.22900
  0   295     -2.47787    0.22345
  0   296     -2.45145    0.21649
  0   297     -2.30313    0.14863

  1   294     -2.56486    0.23814
  1   295     -2.54717    0.23598
  1   296     -2.50339    0.22892
  1   297     -2.39716    0.19742


No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00103    0.04440
  1 Cu    0.00281    0.00041    0.04362
  2 Cu    0.00064   -0.00161    0.04443
  3 Cu    0.00156    0.00157    0.04567
  4 Cu    0.00603    0.00048   -0.02529
  5 Cu    0.00317    0.01059   -0.01243
  6 Cu   -0.00014   -0.00235   -0.02444
  7 Cu   -0.00041    0.00430   -0.00218
  8 Cu   -0.00091   -0.00290    0.00044
  9 Cu    0.00012   -0.00203    0.00121
 10 Cu   -0.00009   -0.00242   -0.00007
 11 Cu    0.00046   -0.00143    0.00088
 12 Cu   -0.00138   -0.00446    0.00621
 13 Cu    0.00386   -0.00606   -0.00909
 14 Cu    0.00043   -0.00103   -0.00221
 15 Cu    0.00088   -0.00279   -0.00111
 16 Cu    0.00095    0.00061    0.04630
 17 Cu    0.00241    0.00114    0.03956
 18 Cu    0.00040    0.00251    0.04216
 19 Cu   -0.00129    0.00216    0.04412
 20 Cu   -0.00080   -0.00117   -0.00096
 21 Cu    0.00635    0.01103   -0.00729
 22 Cu   -0.00753    0.01341   -0.01015
 23 Cu    0.00030    0.00106   -0.00095
 24 Cu    0.00043   -0.00149    0.00215
 25 Cu    0.00012   -0.00123    0.00195
 26 Cu    0.00049   -0.00238    0.00247
 27 Cu    0.00082   -0.00517    0.00543
 28 Cu    0.00210   -0.00478    0.00452
 29 Cu   -0.00056   -0.00507    0.00542
 30 Cu    0.00032    0.00128    0.04743
 31 Cu   -0.00282    0.00057    0.04391
 32 Cu   -0.00091    0.00443    0.00099
 33 Cu   -0.00498    0.00028   -0.03959
 34 Cu    0.00288   -0.00338   -0.00132
 35 Cu    0.00020   -0.00187    0.00207
 36 Cu    0.00219   -0.00402    0.00463
 37 Cu    0.00144   -0.00237    0.00573
 38 Cu    0.00018    0.00426    0.04038
 39 Cu   -0.00003    0.00164    0.04688
 40 Cu   -0.00560    0.01182   -0.01302
 41 Cu    0.00762    0.01191   -0.01518
 42 Cu    0.00223    0.01030   -0.02625
 43 Cu    0.00004   -0.00098    0.00232
 44 Cu    0.00015   -0.00122    0.00251
 45 Cu    0.00003   -0.00251    0.00614
 46 Cu    0.00068   -0.00351    0.00574
 47 Cu    0.00066   -0.00328    0.00564
 48 H    -0.02106   -0.00114   -0.00185
 49 H    -0.00832   -0.00079   -0.01264
 50 H     0.00519   -0.00556   -0.02781
 51 H    -0.02132    0.01418    0.03525
 52 H     0.00855    0.04972    0.08841
 53 H    -0.02136    0.00311   -0.02239
 54 H    -0.00413   -0.01384   -0.04230
 55 H    -0.01386   -0.01064   -0.02015
 56 H     0.02253   -0.05005    0.09640
 57 H    -0.00603    0.00824   -0.02070
 58 H     0.00007    0.01129   -0.00250
 59 H     0.00145    0.02543    0.00064
 60 H    -0.00259    0.02145    0.00326
 61 H     0.00138    0.00960   -0.00144
 62 H     0.00463    0.01283    0.00133
 63 H     0.01377    0.06039    0.04221
 64 H    -0.02401    0.06097   -0.02021
 65 O    -0.03288   -0.00372   -0.00540
 66 O    -0.00404    0.03490    0.08215
 67 O    -0.00654    0.01339    0.00087
 68 O     0.00587   -0.00977    0.01471
 69 O     0.00850    0.00051   -0.01172
 70 O    -0.00862    0.04848   -0.01460
 71 O    -0.03358    0.01326   -0.02575
 72 O    -0.00144   -0.09445   -0.02607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164713    1.490210   14.199151    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446999    3.710664   14.189323    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735491    1.490459   14.202071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022905    3.710541   14.196382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305103    4.455134   16.309403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017903    2.238297   16.326886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733164    4.459108   16.272361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450425    2.236839   16.309127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733143    5.942855   14.195290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021393    8.167718   14.201140    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304328    5.938070   14.205334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586764    8.166740   14.201165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592546    6.686699   16.304394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303373    8.918583   16.314616    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017422    6.690076   16.298130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301675    1.487979   14.202778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587040    3.711646   14.194065    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161192    4.459317   16.282092    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588154    2.234180   16.304804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164188    5.941965   14.195217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448787    8.167891   14.195779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733104    8.914376   16.298737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445773    6.689213   16.300816    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163134    8.915329   16.295780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.174272    1.268484   20.073631    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125794    2.125261   18.985678    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859208    2.126565   20.682449    ( 0.0000,  0.0000,  0.0000)
  51 H      2.843246    4.135363   19.662642    ( 0.0000,  0.0000,  0.0000)
  52 H      3.979603    3.825715   18.573326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649153    3.600176   19.957688    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941059    4.681153   18.853475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436130    1.275094   20.634738    ( 0.0000,  0.0000,  0.0000)
  56 H      4.413382    2.948008   20.379519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401047    5.887804   20.710877    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698007    6.593879   20.936475    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806348    8.817740   20.053688    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995938    8.870616   19.005459    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627324    7.943472   20.411092    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994985    8.595369   18.984464    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628581    5.647303   20.254586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519155    7.200678   20.517882    ( 0.0000,  0.0000,  0.0000)
  65 O      7.323263    2.127484   19.966979    ( 0.0000,  0.0000,  0.0000)
  66 O      3.853460    4.014598   19.557237    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095765    8.782206   19.959000    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864621    2.167796   20.986710    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014288    6.727581   21.053558    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827521    8.866000   19.989268    ( 0.0000,  0.0000,  0.0000)
  71 O      1.164137    4.454096   19.800290    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977924    6.375618   20.832384    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:17  -5.09   +inf  -266.929954    3             
iter:   2  15:26:20  -5.08  -3.49  -266.929773    2             
iter:   3  15:27:23  -5.91  -3.63  -266.927958    2             
iter:   4  15:28:26  -5.95  -4.13  -266.927971    2             
iter:   5  15:29:29  -6.85  -4.44  -266.927990    2             
iter:   6  15:30:32  -6.82  -4.24  -266.927922    2             
iter:   7  15:31:35  -7.14  -4.49  -266.927905    2             
iter:   8  15:32:37  -7.58  -4.97  -266.927897    2             

Converged after 8 iterations.

Dipole moment: (31.155480, 14.920684, 0.069823) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.794819
Potential:     +464.423547
External:        +0.000000
XC:            -122.206597
Entropy (-ST):   -0.552619
Local:          +10.926281
--------------------------
Free energy:   -267.204207
Extrapolated:  -266.927897

Fermi level: -2.26427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50330    0.22902
  0   295     -2.47731    0.22346
  0   296     -2.45090    0.21651
  0   297     -2.30252    0.14862

  1   294     -2.56426    0.23814
  1   295     -2.54642    0.23596
  1   296     -2.50279    0.22892
  1   297     -2.39627    0.19730


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00118    0.04053
  1 Cu    0.00302    0.00029    0.03976
  2 Cu    0.00041   -0.00183    0.04043
  3 Cu    0.00163    0.00183    0.04239
  4 Cu    0.00580    0.00084   -0.02697
  5 Cu    0.00335    0.01120   -0.01485
  6 Cu   -0.00025   -0.00248   -0.02597
  7 Cu   -0.00047    0.00516   -0.00463
  8 Cu   -0.00102   -0.00253   -0.00248
  9 Cu   -0.00024   -0.00180   -0.00339
 10 Cu    0.00028   -0.00239   -0.00327
 11 Cu    0.00088   -0.00158   -0.00282
 12 Cu   -0.00077   -0.00390   -0.00006
 13 Cu    0.00422   -0.00722   -0.01463
 14 Cu    0.00072   -0.00056   -0.00764
 15 Cu    0.00098   -0.00399   -0.00631
 16 Cu    0.00091    0.00058    0.04233
 17 Cu    0.00256    0.00113    0.03531
 18 Cu    0.00024    0.00269    0.03845
 19 Cu   -0.00146    0.00219    0.03969
 20 Cu   -0.00078   -0.00123   -0.00375
 21 Cu    0.00574    0.01063   -0.00918
 22 Cu   -0.00678    0.01312   -0.01189
 23 Cu    0.00009    0.00073   -0.00420
 24 Cu    0.00039   -0.00096    0.00004
 25 Cu    0.00044   -0.00186   -0.00041
 26 Cu    0.00047   -0.00224    0.00025
 27 Cu    0.00075   -0.00452    0.00064
 28 Cu    0.00175   -0.00548    0.00034
 29 Cu   -0.00028   -0.00373    0.00051
 30 Cu    0.00028    0.00128    0.04345
 31 Cu   -0.00310    0.00048    0.03992
 32 Cu   -0.00116    0.00517   -0.00149
 33 Cu   -0.00478    0.00088   -0.04124
 34 Cu    0.00269   -0.00307   -0.00420
 35 Cu    0.00017   -0.00164   -0.00150
 36 Cu    0.00139   -0.00325   -0.00122
 37 Cu    0.00115   -0.00322    0.00011
 38 Cu    0.00038    0.00449    0.03682
 39 Cu   -0.00000    0.00134    0.04326
 40 Cu   -0.00547    0.01115   -0.01572
 41 Cu    0.00735    0.01153   -0.01791
 42 Cu    0.00202    0.00990   -0.02824
 43 Cu   -0.00003   -0.00170   -0.00107
 44 Cu    0.00025   -0.00104    0.00008
 45 Cu    0.00019   -0.00352    0.00080
 46 Cu    0.00054   -0.00225    0.00081
 47 Cu    0.00089   -0.00411    0.00107
 48 H    -0.02186   -0.00027   -0.00199
 49 H    -0.00852   -0.00060   -0.01318
 50 H     0.00620   -0.00499   -0.02830
 51 H    -0.01871    0.01541    0.03334
 52 H     0.00533    0.05283    0.10242
 53 H    -0.01999    0.00693   -0.02411
 54 H    -0.00373   -0.01465   -0.04170
 55 H    -0.01262   -0.00657   -0.01910
 56 H     0.02148   -0.04757    0.09532
 57 H    -0.00169   -0.00007   -0.02525
 58 H     0.00442    0.01248   -0.00178
 59 H    -0.00416    0.02654    0.00060
 60 H     0.00010    0.02211   -0.01113
 61 H     0.00037    0.01041   -0.00188
 62 H     0.00375    0.01211   -0.00285
 63 H    -0.00643    0.02005    0.00949
 64 H    -0.00316    0.02500   -0.00642
 65 O    -0.03145   -0.00655   -0.00193
 66 O    -0.00849    0.02744    0.06608
 67 O    -0.00592    0.01331    0.00828
 68 O     0.00475   -0.01889    0.01628
 69 O    -0.00241    0.01181   -0.00814
 70 O    -0.00305    0.04408    0.00552
 71 O    -0.03611    0.00758   -0.02688
 72 O    -0.00141   -0.00392   -0.00317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164637    1.490304   14.199111    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446915    3.710759   14.189349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735426    1.490558   14.202037    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022832    3.710616   14.196374    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304991    4.455281   16.309405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017778    2.238436   16.326882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733033    4.459239   16.272416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450285    2.236950   16.309079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733077    5.942911   14.195275    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021324    8.167814   14.201094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304256    5.938132   14.205307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586689    8.166826   14.201135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592430    6.686843   16.304369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303253    8.918710   16.314568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017303    6.690229   16.298078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301593    1.488080   14.202758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586974    3.711731   14.194076    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161043    4.459473   16.282196    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588030    2.234317   16.304768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164117    5.942013   14.195235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448722    8.167968   14.195741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732984    8.914490   16.298648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445657    6.689348   16.300778    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163022    8.915454   16.295706    ( 0.0000,  0.0000,  0.0000)
  48 H      0.174950    1.267406   20.073664    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127393    2.124844   18.985755    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859622    2.125879   20.682487    ( 0.0000,  0.0000,  0.0000)
  51 H      2.844244    4.134403   19.662913    ( 0.0000,  0.0000,  0.0000)
  52 H      3.980770    3.825204   18.573185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651223    3.599321   19.958405    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942356    4.681136   18.854749    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436400    1.274640   20.634593    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414075    2.947739   20.378608    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401292    5.885655   20.712450    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697841    6.592120   20.936486    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806381    8.816203   20.053868    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995826    8.869513   19.005423    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627160    7.940997   20.411340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994730    8.592612   18.984495    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629183    5.647388   20.254996    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518749    7.200787   20.517625    ( 0.0000,  0.0000,  0.0000)
  65 O      7.324571    2.126803   19.967229    ( 0.0000,  0.0000,  0.0000)
  66 O      3.854762    4.014408   19.557036    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095382    8.779672   19.959172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864994    2.167384   20.986316    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014574    6.725955   21.053647    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827345    8.865896   19.989346    ( 0.0000,  0.0000,  0.0000)
  71 O      1.165498    4.453717   19.801440    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977905    6.373628   20.832133    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:39  -5.01   +inf  -266.929389    3             
iter:   2  15:35:42  -5.13  -3.50  -266.928299    2             
iter:   3  15:36:45  -5.97  -3.64  -266.927175    2             
iter:   4  15:37:48  -5.69  -4.11  -266.927165    3             
iter:   5  15:38:51  -6.79  -4.34  -266.927100    2             
iter:   6  15:39:54  -6.73  -4.18  -266.927038    2             
iter:   7  15:40:57  -6.56  -4.41  -266.927047    2             
iter:   8  15:42:00  -7.47  -4.90  -266.927063    2             

Converged after 8 iterations.

Dipole moment: (31.225292, 15.068906, 0.068263) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.791063
Potential:     +464.421134
External:        +0.000000
XC:            -122.205776
Entropy (-ST):   -0.552582
Local:          +10.924933
--------------------------
Free energy:   -267.203354
Extrapolated:  -266.927063

Fermi level: -2.26413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50303    0.22900
  0   295     -2.47717    0.22346
  0   296     -2.45074    0.21650
  0   297     -2.30238    0.14862

  1   294     -2.56411    0.23814
  1   295     -2.54627    0.23596
  1   296     -2.50265    0.22892
  1   297     -2.39642    0.19742


No gap

Forces in eV/Ang:
  0 Cu    0.00026   -0.00069    0.04387
  1 Cu    0.00267    0.00131    0.04325
  2 Cu    0.00082   -0.00124    0.04401
  3 Cu    0.00153    0.00233    0.04487
  4 Cu    0.00585    0.00100   -0.02561
  5 Cu    0.00292    0.01098   -0.01213
  6 Cu   -0.00007   -0.00169   -0.02478
  7 Cu   -0.00047    0.00465   -0.00185
  8 Cu   -0.00088   -0.00350   -0.00025
  9 Cu    0.00025   -0.00228    0.00018
 10 Cu   -0.00030   -0.00283   -0.00065
 11 Cu    0.00052   -0.00130    0.00027
 12 Cu   -0.00152   -0.00461    0.00393
 13 Cu    0.00392   -0.00600   -0.01091
 14 Cu    0.00047   -0.00123   -0.00423
 15 Cu    0.00119   -0.00241   -0.00235
 16 Cu    0.00100    0.00035    0.04583
 17 Cu    0.00242    0.00023    0.03925
 18 Cu    0.00039    0.00216    0.04152
 19 Cu   -0.00128    0.00125    0.04388
 20 Cu   -0.00083   -0.00143   -0.00039
 21 Cu    0.00650    0.01077   -0.00762
 22 Cu   -0.00782    0.01308   -0.01038
 23 Cu    0.00046    0.00160   -0.00157
 24 Cu    0.00071   -0.00185    0.00178
 25 Cu    0.00018   -0.00065    0.00139
 26 Cu    0.00055   -0.00259    0.00211
 27 Cu    0.00080   -0.00529    0.00292
 28 Cu    0.00224   -0.00507    0.00262
 29 Cu   -0.00040   -0.00503    0.00253
 30 Cu    0.00034    0.00158    0.04699
 31 Cu   -0.00265    0.00149    0.04359
 32 Cu   -0.00088    0.00481    0.00145
 33 Cu   -0.00517    0.00070   -0.03990
 34 Cu    0.00324   -0.00398   -0.00198
 35 Cu    0.00015   -0.00201    0.00089
 36 Cu    0.00252   -0.00412    0.00307
 37 Cu    0.00141   -0.00243    0.00451
 38 Cu    0.00014    0.00387    0.03971
 39 Cu   -0.00004    0.00084    0.04622
 40 Cu   -0.00579    0.01170   -0.01237
 41 Cu    0.00758    0.01175   -0.01468
 42 Cu    0.00211    0.01001   -0.02634
 43 Cu   -0.00002   -0.00019    0.00141
 44 Cu   -0.00006   -0.00131    0.00201
 45 Cu    0.00033   -0.00278    0.00406
 46 Cu    0.00077   -0.00372    0.00356
 47 Cu    0.00048   -0.00346    0.00338
 48 H    -0.02207   -0.00104   -0.00135
 49 H    -0.00743   -0.00032   -0.00864
 50 H     0.00596   -0.00510   -0.02843
 51 H    -0.00985    0.01611    0.03115
 52 H     0.00487    0.05284    0.10162
 53 H    -0.02148    0.00600   -0.02438
 54 H    -0.00369   -0.01481   -0.04193
 55 H    -0.01223   -0.00435   -0.01908
 56 H     0.02169   -0.04685    0.09547
 57 H    -0.00514    0.00511   -0.02400
 58 H     0.00191    0.01055   -0.00267
 59 H    -0.00977    0.02761    0.00069
 60 H    -0.00091    0.02265   -0.00667
 61 H    -0.00245    0.00754   -0.00069
 62 H     0.00413    0.01267    0.00503
 63 H    -0.03776   -0.04489   -0.04303
 64 H     0.03281   -0.04010    0.01799
 65 O    -0.03163   -0.00675   -0.00951
 66 O    -0.02100    0.02219    0.06619
 67 O    -0.00065    0.01285   -0.00381
 68 O     0.00621   -0.01986    0.01479
 69 O     0.00398    0.00527   -0.00691
 70 O     0.00437    0.03592   -0.00108
 71 O    -0.03164    0.00664   -0.03243
 72 O    -0.00732    0.13691    0.02604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164547    1.490384   14.199081    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446833    3.710853   14.189415    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735337    1.490659   14.202028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022741    3.710710   14.196412    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304821    4.455444   16.309479    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017611    2.238658   16.326937    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732878    4.459377   16.272575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450130    2.237133   16.309092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733012    5.942999   14.195289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021249    8.167908   14.201055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304163    5.938232   14.205296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586600    8.166920   14.201121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592300    6.686988   16.304363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303123    8.918852   16.314516    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017149    6.690359   16.298032    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301509    1.488172   14.202758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586883    3.711815   14.194098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160904    4.459646   16.282369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587890    2.234503   16.304794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164030    5.942115   14.195270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448638    8.168058   14.195718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732832    8.914622   16.298576    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445530    6.689464   16.300770    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162886    8.915594   16.295636    ( 0.0000,  0.0000,  0.0000)
  48 H      0.175778    1.266100   20.073700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129331    2.124366   18.985994    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860166    2.125049   20.682540    ( 0.0000,  0.0000,  0.0000)
  51 H      2.845756    4.133423   19.663007    ( 0.0000,  0.0000,  0.0000)
  52 H      3.982127    3.824663   18.573135    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653670    3.598289   19.959076    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943953    4.681010   18.856125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436735    1.274176   20.634459    ( 0.0000,  0.0000,  0.0000)
  56 H      4.414942    2.947437   20.377514    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401572    5.883110   20.714200    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697662    6.590044   20.936516    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806165    8.814457   20.054100    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995752    8.868233   19.005302    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626795    7.938077   20.411664    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994437    8.589360   18.984714    ( 0.0000,  0.0000,  0.0000)
  63 H      4.628861    5.645416   20.253817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519449    7.198915   20.518041    ( 0.0000,  0.0000,  0.0000)
  65 O      7.326112    2.125917   19.967407    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856021    4.014046   19.556478    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094974    8.776717   19.959181    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865480    2.166714   20.985865    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014816    6.724031   21.053610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827359    8.865676   19.989481    ( 0.0000,  0.0000,  0.0000)
  71 O      1.166990    4.453265   19.802565    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977743    6.375486   20.832772    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:01  -4.88   +inf  -266.927276    3             
iter:   2  15:45:04  -5.42  -3.61  -266.927156    2             
iter:   3  15:46:07  -6.18  -3.73  -266.926312    2             
iter:   4  15:47:10  -5.34  -4.06  -266.926450    3             
iter:   5  15:48:13  -6.49  -4.20  -266.926261    2             
iter:   6  15:49:16  -6.39  -4.32  -266.926140    2             
iter:   7  15:50:19  -6.40  -4.58  -266.926139    2             
iter:   8  15:51:22  -7.25  -4.76  -266.926143    2             
iter:   9  15:52:25  -7.22  -4.75  -266.926123    2             
iter:  10  15:53:28  -8.04  -4.92  -266.926122    2             

Converged after 10 iterations.

Dipole moment: (31.301439, 15.243516, 0.069632) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.796051
Potential:     +464.425014
External:        +0.000000
XC:            -122.204938
Entropy (-ST):   -0.552621
Local:          +10.926163
--------------------------
Free energy:   -267.202433
Extrapolated:  -266.926122

Fermi level: -2.26431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50321    0.22900
  0   295     -2.47737    0.22346
  0   296     -2.45094    0.21651
  0   297     -2.30258    0.14863

  1   294     -2.56432    0.23815
  1   295     -2.54644    0.23595
  1   296     -2.50286    0.22893
  1   297     -2.39631    0.19730


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00102    0.04055
  1 Cu    0.00296    0.00076    0.03956
  2 Cu    0.00048   -0.00165    0.04048
  3 Cu    0.00156    0.00213    0.04193
  4 Cu    0.00570    0.00105   -0.02709
  5 Cu    0.00311    0.01114   -0.01466
  6 Cu   -0.00030   -0.00213   -0.02617
  7 Cu   -0.00053    0.00507   -0.00436
  8 Cu   -0.00093   -0.00299   -0.00111
  9 Cu   -0.00008   -0.00179   -0.00185
 10 Cu    0.00009   -0.00271   -0.00186
 11 Cu    0.00072   -0.00135   -0.00142
 12 Cu   -0.00136   -0.00435    0.00139
 13 Cu    0.00397   -0.00707   -0.01305
 14 Cu    0.00034   -0.00093   -0.00693
 15 Cu    0.00108   -0.00328   -0.00403
 16 Cu    0.00095    0.00054    0.04201
 17 Cu    0.00250    0.00069    0.03541
 18 Cu    0.00030    0.00255    0.03801
 19 Cu   -0.00137    0.00170    0.03988
 20 Cu   -0.00086   -0.00122   -0.00330
 21 Cu    0.00588    0.01093   -0.00935
 22 Cu   -0.00720    0.01339   -0.01207
 23 Cu    0.00010    0.00097   -0.00311
 24 Cu    0.00048   -0.00134    0.00079
 25 Cu    0.00048   -0.00144    0.00046
 26 Cu    0.00057   -0.00247    0.00103
 27 Cu    0.00116   -0.00408    0.00261
 28 Cu    0.00219   -0.00525    0.00217
 29 Cu   -0.00035   -0.00411    0.00283
 30 Cu    0.00036    0.00136    0.04358
 31 Cu   -0.00296    0.00091    0.03979
 32 Cu   -0.00120    0.00506   -0.00117
 33 Cu   -0.00499    0.00095   -0.04141
 34 Cu    0.00287   -0.00348   -0.00298
 35 Cu    0.00024   -0.00151   -0.00027
 36 Cu    0.00247   -0.00386   -0.00013
 37 Cu    0.00153   -0.00347    0.00195
 38 Cu    0.00028    0.00432    0.03635
 39 Cu   -0.00003    0.00100    0.04310
 40 Cu   -0.00573    0.01139   -0.01519
 41 Cu    0.00737    0.01164   -0.01745
 42 Cu    0.00194    0.01017   -0.02820
 43 Cu   -0.00002   -0.00131   -0.00006
 44 Cu    0.00013   -0.00121    0.00096
 45 Cu    0.00023   -0.00316    0.00392
 46 Cu    0.00028   -0.00252    0.00370
 47 Cu    0.00055   -0.00415    0.00377
 48 H    -0.02235   -0.00185   -0.00069
 49 H    -0.01000   -0.00004   -0.01367
 50 H     0.00514   -0.00576   -0.02827
 51 H    -0.02000    0.02025    0.03068
 52 H     0.00556    0.05125    0.08350
 53 H    -0.02596    0.00516   -0.02485
 54 H    -0.00674   -0.01343   -0.04913
 55 H    -0.01560   -0.01041   -0.02241
 56 H     0.02457   -0.05253    0.10190
 57 H    -0.00763    0.01230   -0.02484
 58 H    -0.00066    0.01388   -0.00268
 59 H     0.00087    0.03118   -0.00063
 60 H    -0.00323    0.02458    0.00390
 61 H    -0.00255    0.00928   -0.00145
 62 H     0.00375    0.01329   -0.00023
 63 H     0.01780    0.07456    0.05239
 64 H    -0.03012    0.07598   -0.02564
 65 O    -0.02917   -0.00532   -0.00279
 66 O    -0.01177    0.02869    0.09319
 67 O     0.00376    0.00940    0.00257
 68 O     0.00858   -0.00498    0.01315
 69 O     0.01042   -0.00268   -0.00379
 70 O    -0.01026    0.03670   -0.01272
 71 O    -0.02358    0.00400   -0.02601
 72 O    -0.00032   -0.12140   -0.03121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164438    1.490468   14.199031    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446739    3.710966   14.189450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735235    1.490766   14.202004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022635    3.710824   14.196443    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304588    4.455639   16.309538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017390    2.238940   16.326989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732686    4.459533   16.272761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449951    2.237367   16.309110    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732934    5.943099   14.195279    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021155    8.168020   14.200985    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304056    5.938349   14.205267    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586496    8.167027   14.201085    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592166    6.687179   16.304365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302978    8.919006   16.314440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016953    6.690496   16.298005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301405    1.488273   14.202744    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586767    3.711920   14.194090    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160776    4.459851   16.282496    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587734    2.234706   16.304790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163923    5.942238   14.195269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448538    8.168170   14.195672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732636    8.914758   16.298519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445368    6.689602   16.300804    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162724    8.915723   16.295584    ( 0.0000,  0.0000,  0.0000)
  48 H      0.176789    1.264488   20.073765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131578    2.123827   18.986245    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860841    2.123999   20.682640    ( 0.0000,  0.0000,  0.0000)
  51 H      2.847530    4.132580   19.662847    ( 0.0000,  0.0000,  0.0000)
  52 H      3.983779    3.824007   18.572423    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656408    3.597004   19.959669    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945807    4.680801   18.857338    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437029    1.273438   20.634219    ( 0.0000,  0.0000,  0.0000)
  56 H      4.416150    2.946872   20.376423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.401809    5.880349   20.716118    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697380    6.587706   20.936572    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806072    8.812592   20.054342    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995626    8.866803   19.005510    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626183    7.934693   20.412051    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994083    8.585541   18.984955    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629655    5.645710   20.254525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518973    7.199266   20.517529    ( 0.0000,  0.0000,  0.0000)
  65 O      7.328040    2.124843   19.967755    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857641    4.013719   19.556539    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094709    8.773120   19.959247    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866210    2.166306   20.985292    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014759    6.721431   21.053544    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827024    8.865324   19.989210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.168979    4.452614   19.803914    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977695    6.371646   20.832200    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:39  -4.84   +inf  -266.926370    3             
iter:   2  15:57:42  -5.46  -3.63  -266.925772    2             
iter:   3  15:58:45  -6.27  -3.73  -266.925356    2             
iter:   4  15:59:48  -5.49  -4.05  -266.925203    3             
iter:   5  16:00:51  -6.71  -4.12  -266.925115    2             
iter:   6  16:01:54  -6.52  -4.20  -266.925105    2             
iter:   7  16:02:57  -6.85  -4.53  -266.925135    2             
iter:   8  16:04:00  -7.53  -4.65  -266.925145    2             

Converged after 8 iterations.

Dipole moment: (31.369123, 15.454252, 0.067988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.840777
Potential:     +464.469873
External:        +0.000000
XC:            -122.203348
Entropy (-ST):   -0.552570
Local:          +10.925393
--------------------------
Free energy:   -267.201430
Extrapolated:  -266.925145

Fermi level: -2.26418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50296    0.22897
  0   295     -2.47725    0.22346
  0   296     -2.45079    0.21650
  0   297     -2.30245    0.14863

  1   294     -2.56420    0.23815
  1   295     -2.54629    0.23595
  1   296     -2.50275    0.22893
  1   297     -2.39643    0.19740


No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.00085    0.04443
  1 Cu    0.00275    0.00091    0.04419
  2 Cu    0.00071   -0.00147    0.04451
  3 Cu    0.00160    0.00210    0.04591
  4 Cu    0.00574    0.00130   -0.02532
  5 Cu    0.00296    0.01141   -0.01276
  6 Cu   -0.00031   -0.00157   -0.02446
  7 Cu   -0.00053    0.00522   -0.00247
  8 Cu   -0.00073   -0.00285    0.00042
  9 Cu    0.00003   -0.00205   -0.00036
 10 Cu   -0.00009   -0.00255   -0.00031
 11 Cu    0.00064   -0.00139    0.00003
 12 Cu   -0.00106   -0.00372    0.00746
 13 Cu    0.00463   -0.00744   -0.00831
 14 Cu    0.00124    0.00007   -0.00104
 15 Cu    0.00108   -0.00399    0.00021
 16 Cu    0.00102    0.00045    0.04686
 17 Cu    0.00251    0.00054    0.03974
 18 Cu    0.00027    0.00236    0.04254
 19 Cu   -0.00135    0.00161    0.04433
 20 Cu   -0.00091   -0.00124   -0.00137
 21 Cu    0.00622    0.01051   -0.00780
 22 Cu   -0.00768    0.01291   -0.01048
 23 Cu    0.00003    0.00081   -0.00107
 24 Cu    0.00055   -0.00178    0.00262
 25 Cu    0.00062   -0.00152    0.00219
 26 Cu    0.00072   -0.00273    0.00266
 27 Cu    0.00064   -0.00508    0.00793
 28 Cu    0.00193   -0.00577    0.00680
 29 Cu   -0.00010   -0.00453    0.00789
 30 Cu    0.00028    0.00151    0.04744
 31 Cu   -0.00279    0.00113    0.04450
 32 Cu   -0.00125    0.00526    0.00081
 33 Cu   -0.00522    0.00114   -0.03954
 34 Cu    0.00311   -0.00336   -0.00160
 35 Cu    0.00047   -0.00174    0.00129
 36 Cu    0.00161   -0.00334    0.00566
 37 Cu    0.00128   -0.00311    0.00683
 38 Cu    0.00025    0.00414    0.04078
 39 Cu   -0.00005    0.00103    0.04677
 40 Cu   -0.00584    0.01160   -0.01321
 41 Cu    0.00734    0.01175   -0.01558
 42 Cu    0.00190    0.00986   -0.02641
 43 Cu    0.00014   -0.00129    0.00182
 44 Cu    0.00013   -0.00155    0.00287
 45 Cu    0.00050   -0.00367    0.00821
 46 Cu    0.00088   -0.00266    0.00861
 47 Cu    0.00092   -0.00425    0.00803
 48 H    -0.02145   -0.00331   -0.00062
 49 H    -0.00831   -0.00019   -0.01185
 50 H     0.00786   -0.00541   -0.02956
 51 H    -0.02585    0.02101    0.03242
 52 H     0.00269    0.05646    0.11063
 53 H    -0.02447    0.00592   -0.02476
 54 H    -0.00338   -0.01599   -0.03840
 55 H    -0.01069   -0.00030   -0.01993
 56 H     0.02233   -0.04718    0.09950
 57 H    -0.00125   -0.00409   -0.03200
 58 H     0.00987    0.00966   -0.00258
 59 H    -0.00570    0.03066   -0.00212
 60 H    -0.00160    0.02461   -0.01335
 61 H    -0.00149    0.00632   -0.00217
 62 H     0.00304    0.01004   -0.00344
 63 H    -0.04016   -0.04951   -0.04664
 64 H     0.03745   -0.04884    0.02049
 65 O    -0.02744   -0.00340   -0.00865
 66 O    -0.00729    0.01374    0.05655
 67 O     0.00711    0.00477    0.00350
 68 O     0.00650   -0.02226    0.01325
 69 O    -0.01104    0.01151    0.00942
 70 O    -0.00028    0.02501    0.01003
 71 O    -0.02219    0.00125   -0.04550
 72 O    -0.00645    0.13763    0.02541

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164316    1.490558   14.199028    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446638    3.711086   14.189517    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735108    1.490885   14.202035    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022507    3.710957   14.196536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304295    4.455896   16.309872    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017140    2.239267   16.327257    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732493    4.459753   16.273260    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449740    2.237620   16.309332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732836    5.943204   14.195339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021044    8.168126   14.200967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303939    5.938477   14.205302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586381    8.167134   14.201103    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592004    6.687373   16.304635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302804    8.919142   16.314561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016719    6.690617   16.298247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301291    1.488387   14.202779    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586631    3.712035   14.194120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160620    4.460112   16.282845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587547    2.234942   16.304985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163800    5.942384   14.195315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448418    8.168286   14.195692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732401    8.914871   16.298690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445193    6.689754   16.301129    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162549    8.915827   16.295764    ( 0.0000,  0.0000,  0.0000)
  48 H      0.178038    1.262452   20.073867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134248    2.123210   18.986579    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861826    2.122671   20.682719    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849368    4.131953   19.662489    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985699    3.823517   18.572291    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659539    3.595458   19.960138    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948132    4.680347   18.858805    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437505    1.272823   20.633959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.417709    2.946187   20.375324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402297    5.876568   20.717845    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697485    6.584860   20.936661    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805812    8.810594   20.054525    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995514    8.865217   19.005271    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625337    7.930649   20.412474    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993627    8.580934   18.985067    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629014    5.642778   20.252755    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520324    7.196305   20.518111    ( 0.0000,  0.0000,  0.0000)
  65 O      7.330480    2.123639   19.968028    ( 0.0000,  0.0000,  0.0000)
  66 O      3.859944    4.012738   19.555669    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094782    8.768574   19.959440    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867149    2.165340   20.984611    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015345    6.718690   21.054071    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826743    8.864273   19.989556    ( 0.0000,  0.0000,  0.0000)
  71 O      1.171611    4.451592   19.804559    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977487    6.373368   20.832886    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:23  -4.65   +inf  -266.926055    3             
iter:   2  16:11:26  -5.07  -3.43  -266.925823    2             
iter:   3  16:12:29  -5.84  -3.58  -266.924073    2             
iter:   4  16:13:32  -5.24  -3.87  -266.924233    3             
iter:   5  16:14:35  -6.32  -4.06  -266.923995    3             
iter:   6  16:15:38  -6.33  -4.05  -266.923819    2             
iter:   7  16:16:41  -6.09  -4.31  -266.923811    2             
iter:   8  16:17:44  -7.20  -4.59  -266.923812    2             
iter:   9  16:18:47  -6.48  -4.40  -266.923777    2             
iter:  10  16:19:50  -8.09  -4.74  -266.923779    2             

Converged after 10 iterations.

Dipole moment: (31.499843, 15.753194, 0.070224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.787016
Potential:     +464.411727
External:        +0.000000
XC:            -122.198092
Entropy (-ST):   -0.552640
Local:          +10.925923
--------------------------
Free energy:   -267.200098
Extrapolated:  -266.923779

Fermi level: -2.26394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50287    0.22900
  0   295     -2.47715    0.22350
  0   296     -2.45068    0.21654
  0   297     -2.30232    0.14870

  1   294     -2.56404    0.23815
  1   295     -2.54586    0.23593
  1   296     -2.50259    0.22895
  1   297     -2.39597    0.19731


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00123    0.04069
  1 Cu    0.00292    0.00049    0.03978
  2 Cu    0.00052   -0.00186    0.04063
  3 Cu    0.00157    0.00189    0.04207
  4 Cu    0.00550    0.00131   -0.02729
  5 Cu    0.00300    0.01095   -0.01524
  6 Cu   -0.00051   -0.00191   -0.02646
  7 Cu   -0.00072    0.00492   -0.00492
  8 Cu   -0.00068   -0.00296   -0.00093
  9 Cu   -0.00020   -0.00130   -0.00197
 10 Cu    0.00013   -0.00297   -0.00183
 11 Cu    0.00054   -0.00106   -0.00178
 12 Cu   -0.00032   -0.00456    0.00073
 13 Cu    0.00436   -0.00816   -0.01363
 14 Cu   -0.00005   -0.00084   -0.00845
 15 Cu    0.00112   -0.00336   -0.00438
 16 Cu    0.00098    0.00076    0.04229
 17 Cu    0.00252    0.00090    0.03563
 18 Cu    0.00026    0.00278    0.03827
 19 Cu   -0.00137    0.00191    0.04013
 20 Cu   -0.00092   -0.00110   -0.00384
 21 Cu    0.00572    0.01138   -0.00965
 22 Cu   -0.00728    0.01392   -0.01246
 23 Cu   -0.00033    0.00098   -0.00317
 24 Cu    0.00039   -0.00177    0.00084
 25 Cu    0.00077   -0.00137    0.00043
 26 Cu    0.00066   -0.00289    0.00049
 27 Cu    0.00103   -0.00460    0.00209
 28 Cu    0.00164   -0.00517    0.00189
 29 Cu    0.00002   -0.00360    0.00218
 30 Cu    0.00034    0.00117    0.04370
 31 Cu   -0.00293    0.00066    0.04002
 32 Cu   -0.00136    0.00483   -0.00171
 33 Cu   -0.00507    0.00122   -0.04165
 34 Cu    0.00274   -0.00359   -0.00322
 35 Cu    0.00072   -0.00091   -0.00001
 36 Cu    0.00202   -0.00408   -0.00063
 37 Cu    0.00154   -0.00327    0.00162
 38 Cu    0.00031    0.00455    0.03665
 39 Cu   -0.00003    0.00118    0.04329
 40 Cu   -0.00586    0.01152   -0.01568
 41 Cu    0.00712    0.01174   -0.01793
 42 Cu    0.00175    0.01063   -0.02838
 43 Cu    0.00027   -0.00158   -0.00023
 44 Cu    0.00026   -0.00187    0.00070
 45 Cu    0.00105   -0.00297    0.00299
 46 Cu    0.00022   -0.00278    0.00317
 47 Cu    0.00055   -0.00384    0.00314
 48 H    -0.02239   -0.00106   -0.00094
 49 H    -0.01092   -0.00080   -0.01629
 50 H     0.00769   -0.00611   -0.03027
 51 H    -0.01350    0.02010    0.03143
 52 H     0.00713    0.05084    0.07823
 53 H    -0.02445    0.01090   -0.02658
 54 H    -0.01024   -0.01084   -0.06120
 55 H    -0.01375   -0.00853   -0.02293
 56 H     0.02313   -0.04996    0.10208
 57 H    -0.01653    0.03054   -0.02318
 58 H    -0.01273    0.01138   -0.00399
 59 H    -0.00442    0.03147   -0.00255
 60 H    -0.00701    0.02614    0.01180
 61 H     0.00184    0.00851   -0.00190
 62 H     0.00479    0.01411    0.00323
 63 H     0.02986    0.10205    0.07351
 64 H    -0.04749    0.10672   -0.03700
 65 O    -0.02396   -0.00631   -0.00091
 66 O    -0.03070    0.03199    0.09589
 67 O    -0.00059    0.00251   -0.00167
 68 O     0.00940   -0.01373    0.01591
 69 O     0.02841   -0.02022   -0.00225
 70 O     0.00210    0.03507   -0.01652
 71 O    -0.01592   -0.00698   -0.01930
 72 O     0.00482   -0.17121   -0.03969

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164180    1.490648   14.199006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446517    3.711251   14.189537    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734965    1.490994   14.202050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022348    3.711128   14.196604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303972    4.456173   16.310155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016840    2.239608   16.327490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732230    4.459990   16.273717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449493    2.237921   16.309531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732696    5.943320   14.195367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020903    8.168226   14.200914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303819    5.938624   14.205316    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586250    8.167231   14.201066    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591830    6.687591   16.304891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302579    8.919290   16.314639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016449    6.690767   16.298485    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301144    1.488502   14.202784    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586486    3.712203   14.194125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160455    4.460390   16.283105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587339    2.235202   16.305123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163666    5.942539   14.195304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448283    8.168389   14.195671    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732152    8.914993   16.298837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444971    6.689912   16.301487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162339    8.915922   16.295942    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179504    1.260070   20.073991    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137235    2.122475   18.986771    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863160    2.120961   20.682751    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852006    4.131507   19.661853    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988230    3.822913   18.571062    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663114    3.593886   19.960366    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950638    4.679875   18.859337    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438036    1.271867   20.633523    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419743    2.945201   20.374362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402268    5.873475   20.719797    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696839    6.581528   20.936713    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805435    8.808495   20.054626    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995121    8.863534   19.005891    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624416    7.926003   20.412955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993154    8.575694   18.985404    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630514    5.644282   20.254605    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519202    7.197882   20.516864    ( 0.0000,  0.0000,  0.0000)
  65 O      7.333668    2.122146   19.968622    ( 0.0000,  0.0000,  0.0000)
  66 O      3.861838    4.011982   19.555846    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094822    8.762881   19.959492    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868497    2.164165   20.983975    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.014553    6.714098   21.054634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826658    8.862963   19.989149    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175303    4.449717   19.805787    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977705    6.364851   20.831509    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:12  -4.33   +inf  -266.925468    3             
iter:   2  16:26:15  -4.90  -3.35  -266.923796    3             
iter:   3  16:27:18  -5.70  -3.45  -266.921969    2             
iter:   4  16:28:21  -5.27  -3.79  -266.921196    3             
iter:   5  16:29:24  -6.10  -3.90  -266.920980    3             
iter:   6  16:30:27  -6.44  -3.99  -266.920942    2             
iter:   7  16:31:30  -6.33  -4.30  -266.921078    2             
iter:   8  16:32:33  -7.30  -4.32  -266.921087    2             
iter:   9  16:33:36  -6.52  -4.33  -266.920967    2             
iter:  10  16:34:39  -7.88  -4.68  -266.920986    2             

Converged after 10 iterations.

Dipole moment: (31.556998, 16.108786, 0.070095) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.693579
Potential:     +464.332507
External:        +0.000000
XC:            -122.211240
Entropy (-ST):   -0.552639
Local:          +10.927645
--------------------------
Free energy:   -267.197306
Extrapolated:  -266.920986

Fermi level: -2.26338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50236    0.22901
  0   295     -2.47672    0.22353
  0   296     -2.45015    0.21655
  0   297     -2.30186    0.14876

  1   294     -2.56356    0.23816
  1   295     -2.54510    0.23590
  1   296     -2.50211    0.22896
  1   297     -2.39567    0.19742


No gap

Forces in eV/Ang:
  0 Cu    0.00063   -0.00135    0.04226
  1 Cu    0.00296    0.00042    0.04137
  2 Cu    0.00052   -0.00201    0.04208
  3 Cu    0.00161    0.00186    0.04380
  4 Cu    0.00542    0.00154   -0.02477
  5 Cu    0.00305    0.01099   -0.01324
  6 Cu   -0.00072   -0.00173   -0.02391
  7 Cu   -0.00082    0.00505   -0.00277
  8 Cu   -0.00083   -0.00247    0.00096
  9 Cu   -0.00051   -0.00141   -0.00072
 10 Cu    0.00041   -0.00284   -0.00033
 11 Cu    0.00081   -0.00135   -0.00040
 12 Cu    0.00014   -0.00344    0.00099
 13 Cu    0.00542   -0.00976   -0.01549
 14 Cu    0.00149    0.00105   -0.00979
 15 Cu    0.00070   -0.00618   -0.00668
 16 Cu    0.00093    0.00088    0.04387
 17 Cu    0.00253    0.00098    0.03725
 18 Cu    0.00027    0.00296    0.03995
 19 Cu   -0.00143    0.00198    0.04166
 20 Cu   -0.00102   -0.00112   -0.00188
 21 Cu    0.00549    0.01144   -0.00727
 22 Cu   -0.00719    0.01403   -0.01007
 23 Cu   -0.00034    0.00072   -0.00163
 24 Cu    0.00048   -0.00146    0.00248
 25 Cu    0.00086   -0.00172    0.00221
 26 Cu    0.00050   -0.00266    0.00206
 27 Cu    0.00004   -0.00477    0.00265
 28 Cu    0.00115   -0.00536    0.00126
 29 Cu    0.00038   -0.00355    0.00331
 30 Cu    0.00031    0.00109    0.04527
 31 Cu   -0.00301    0.00061    0.04161
 32 Cu   -0.00161    0.00493    0.00035
 33 Cu   -0.00508    0.00157   -0.03913
 34 Cu    0.00267   -0.00328   -0.00146
 35 Cu    0.00080   -0.00108    0.00181
 36 Cu    0.00010   -0.00340   -0.00192
 37 Cu    0.00107   -0.00379   -0.00013
 38 Cu    0.00034    0.00472    0.03844
 39 Cu    0.00002    0.00124    0.04504
 40 Cu   -0.00584    0.01134   -0.01377
 41 Cu    0.00694    0.01159   -0.01596
 42 Cu    0.00163    0.01074   -0.02600
 43 Cu    0.00022   -0.00219    0.00119
 44 Cu    0.00039   -0.00182    0.00227
 45 Cu    0.00087   -0.00329    0.00321
 46 Cu    0.00088   -0.00135    0.00365
 47 Cu    0.00131   -0.00354    0.00329
 48 H    -0.01984   -0.00166   -0.00085
 49 H    -0.00727   -0.00117   -0.00005
 50 H     0.00953   -0.00588   -0.03096
 51 H    -0.03739    0.01898    0.03686
 52 H    -0.00038    0.05998    0.13020
 53 H    -0.02914    0.00043   -0.02321
 54 H     0.00121   -0.02225   -0.01450
 55 H    -0.00721   -0.00060   -0.01987
 56 H     0.01604   -0.04010    0.09846
 57 H     0.01594   -0.03817   -0.05257
 58 H     0.03418    0.00438    0.00055
 59 H     0.00066    0.02886   -0.00341
 60 H     0.00048    0.02649   -0.03260
 61 H     0.00561   -0.00124    0.00046
 62 H     0.00386    0.01122   -0.00750
 63 H    -0.11022   -0.19823   -0.16658
 64 H     0.11507   -0.19482    0.07595
 65 O    -0.03071   -0.00445   -0.01676
 66 O     0.00347    0.01188    0.03507
 67 O     0.00372    0.01391    0.00689
 68 O     0.01018   -0.02195    0.01706
 69 O    -0.06104    0.04940    0.01994
 70 O    -0.01084    0.02693    0.03484
 71 O    -0.03012    0.02007   -0.07401
 72 O    -0.01362    0.46932    0.09921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164175    1.490651   14.199022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446509    3.711258   14.189540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734965    1.490992   14.202062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022345    3.711131   14.196613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303971    4.456187   16.310147    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016842    2.239590   16.327460    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732234    4.460012   16.273692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449481    2.237897   16.309499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732688    5.943318   14.195377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020898    8.168227   14.200926    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303820    5.938623   14.205331    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586245    8.167230   14.201072    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591817    6.687593   16.304894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302564    8.919288   16.314624    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016446    6.690772   16.298496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301137    1.488504   14.202797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586485    3.712211   14.194139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160432    4.460399   16.283072    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587330    2.235198   16.305092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163663    5.942533   14.195308    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448282    8.168385   14.195680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732148    8.914990   16.298834    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444969    6.689927   16.301499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162340    8.915921   16.295943    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179565    1.260002   20.073996    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137326    2.122449   18.986916    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863256    2.120880   20.682728    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851915    4.131534   19.661866    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988286    3.823005   18.571427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663140    3.593774   19.960344    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950796    4.679742   18.859634    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438118    1.271878   20.633517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419774    2.945232   20.374383    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402517    5.872877   20.719504    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697200    6.581359   20.936753    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805471    8.808459   20.054599    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995147    8.863528   19.005567    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624448    7.925793   20.412991    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993142    8.575556   18.985328    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629417    5.641899   20.252713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520474    7.195512   20.517726    ( 0.0000,  0.0000,  0.0000)
  65 O      7.333731    2.122110   19.968511    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862134    4.011813   19.555418    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094861    8.762794   19.959564    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868588    2.164019   20.984007    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015243    6.714487   21.054880    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826553    8.862829   19.989570    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175353    4.449839   19.805298    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977592    6.369774   20.832614    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:07  -5.02   +inf  -266.923611    3             
iter:   2  16:42:10  -6.19  -3.92  -266.923518    2             
iter:   3  16:43:13  -6.26  -3.96  -266.923333    2             
iter:   4  16:44:16  -5.21  -3.94  -266.923379    3             
iter:   5  16:45:19  -6.18  -4.25  -266.922995    2             
iter:   6  16:46:22  -6.24  -4.52  -266.922935    2             
iter:   7  16:47:25  -6.83  -4.68  -266.922930    2             
iter:   8  16:48:28  -7.50  -4.85  -266.922925    2             

Converged after 8 iterations.

Dipole moment: (31.607709, 16.119788, 0.070142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.016928
Potential:     +464.613578
External:        +0.000000
XC:            -122.170002
Entropy (-ST):   -0.552652
Local:          +10.926753
--------------------------
Free energy:   -267.199251
Extrapolated:  -266.922925

Fermi level: -2.26357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50256    0.22901
  0   295     -2.47692    0.22353
  0   296     -2.45039    0.21656
  0   297     -2.30205    0.14876

  1   294     -2.56375    0.23816
  1   295     -2.54527    0.23590
  1   296     -2.50231    0.22897
  1   297     -2.39577    0.19738


No gap

Forces in eV/Ang:
  0 Cu    0.00047   -0.00161    0.04225
  1 Cu    0.00274    0.00055    0.04210
  2 Cu    0.00073   -0.00221    0.04233
  3 Cu    0.00162    0.00178    0.04380
  4 Cu    0.00566    0.00134   -0.02627
  5 Cu    0.00278    0.01081   -0.01399
  6 Cu   -0.00057   -0.00153   -0.02543
  7 Cu   -0.00066    0.00470   -0.00357
  8 Cu   -0.00088   -0.00305    0.00140
  9 Cu   -0.00019   -0.00230    0.00029
 10 Cu    0.00004   -0.00290    0.00026
 11 Cu    0.00063   -0.00188   -0.00033
 12 Cu    0.00062   -0.00625   -0.00097
 13 Cu    0.00507   -0.00954   -0.01555
 14 Cu   -0.00024   -0.00218   -0.01217
 15 Cu    0.00052   -0.00409   -0.00642
 16 Cu    0.00100    0.00126    0.04452
 17 Cu    0.00245    0.00088    0.03741
 18 Cu    0.00029    0.00316    0.04010
 19 Cu   -0.00133    0.00193    0.04195
 20 Cu   -0.00104   -0.00099   -0.00292
 21 Cu    0.00612    0.01150   -0.00918
 22 Cu   -0.00795    0.01397   -0.01205
 23 Cu   -0.00030    0.00140   -0.00169
 24 Cu    0.00071   -0.00140    0.00259
 25 Cu    0.00077   -0.00091    0.00153
 26 Cu    0.00061   -0.00222    0.00237
 27 Cu    0.00064   -0.00437   -0.00083
 28 Cu    0.00207   -0.00332   -0.00020
 29 Cu    0.00071   -0.00269   -0.00069
 30 Cu    0.00026    0.00077    0.04542
 31 Cu   -0.00279    0.00080    0.04238
 32 Cu   -0.00152    0.00468   -0.00023
 33 Cu   -0.00549    0.00115   -0.04067
 34 Cu    0.00305   -0.00373   -0.00114
 35 Cu    0.00060   -0.00194    0.00185
 36 Cu    0.00134   -0.00587   -0.00336
 37 Cu    0.00150   -0.00390    0.00042
 38 Cu    0.00025    0.00492    0.03842
 39 Cu    0.00001    0.00130    0.04447
 40 Cu   -0.00613    0.01194   -0.01482
 41 Cu    0.00723    0.01202   -0.01717
 42 Cu    0.00173    0.01090   -0.02792
 43 Cu    0.00020   -0.00100    0.00163
 44 Cu   -0.00002   -0.00143    0.00253
 45 Cu    0.00153   -0.00080    0.00070
 46 Cu   -0.00013   -0.00262   -0.00035
 47 Cu   -0.00036   -0.00147    0.00020
 48 H    -0.02101   -0.00045   -0.00140
 49 H    -0.01044   -0.00165   -0.00966
 50 H     0.00874   -0.00629   -0.03101
 51 H    -0.02844    0.01887    0.03515
 52 H     0.00377    0.05439    0.09759
 53 H    -0.02591    0.00881   -0.02553
 54 H    -0.00702   -0.01451   -0.04579
 55 H    -0.01118   -0.00871   -0.02246
 56 H     0.01947   -0.04629    0.10201
 57 H    -0.00660    0.01064   -0.03461
 58 H     0.00001    0.00818   -0.00218
 59 H    -0.00070    0.02999   -0.00236
 60 H    -0.00471    0.02737   -0.00029
 61 H     0.00568    0.00430   -0.00098
 62 H     0.00473    0.01464   -0.00103
 63 H    -0.00212    0.03176    0.01787
 64 H    -0.00430    0.02707   -0.00581
 65 O    -0.02664   -0.00445   -0.00910
 66 O    -0.01248    0.02828    0.07325
 67 O    -0.00131    0.00755   -0.00071
 68 O     0.01201   -0.01397    0.01261
 69 O     0.00000   -0.00108    0.00336
 70 O    -0.00237    0.03791   -0.00375
 71 O    -0.01994    0.00355   -0.03970
 72 O    -0.00728   -0.00164   -0.01371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164174    1.490651   14.199027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446508    3.711257   14.189544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734964    1.490992   14.202067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022344    3.711130   14.196616    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303972    4.456183   16.310139    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016841    2.239587   16.327454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732230    4.460009   16.273680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449477    2.237897   16.309492    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732686    5.943320   14.195379    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020898    8.168228   14.200928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303820    5.938626   14.205333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586244    8.167232   14.201074    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591815    6.687595   16.304885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302562    8.919294   16.314616    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016446    6.690776   16.298488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301136    1.488504   14.202801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586484    3.712211   14.194143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160429    4.460394   16.283060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587328    2.235198   16.305085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163662    5.942535   14.195310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448280    8.168386   14.195683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732149    8.914996   16.298826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444965    6.689928   16.301491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162336    8.915928   16.295935    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179581    1.259988   20.073996    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137343    2.122441   18.986927    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863277    2.120858   20.682726    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851921    4.131539   19.661860    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988312    3.823006   18.571416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663160    3.593767   19.960335    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950815    4.679731   18.859628    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438130    1.271859   20.633511    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419790    2.945228   20.374384    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402518    5.872858   20.719483    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697196    6.581324   20.936757    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805476    8.808449   20.054596    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995139    8.863525   19.005578    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624456    7.925752   20.412996    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993141    8.575528   18.985328    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629442    5.641933   20.252748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520463    7.195526   20.517717    ( 0.0000,  0.0000,  0.0000)
  65 O      7.333763    2.122102   19.968505    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862167    4.011811   19.555405    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094857    8.762752   19.959560    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868617    2.164006   20.984001    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015248    6.714444   21.054897    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826552    8.862820   19.989567    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175399    4.449823   19.805273    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977582    6.369706   20.832579    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:19  -5.44   +inf  -266.923724    2             
iter:   2  16:54:22  -5.91  -3.94  -266.923207    2             
iter:   3  16:55:25  -6.57  -4.10  -266.923039    2             
iter:   4  16:56:28  -6.31  -4.57  -266.922942    2             
iter:   5  16:57:31  -7.22  -4.84  -266.922927    2             
iter:   6  16:58:34  -7.96  -5.31  -266.922925    2             

Converged after 6 iterations.

Dipole moment: (31.609020, 16.121186, 0.069509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.877153
Potential:     +464.487003
External:        +0.000000
XC:            -122.185754
Entropy (-ST):   -0.552638
Local:          +10.929298
--------------------------
Free energy:   -267.199244
Extrapolated:  -266.922925

Fermi level: -2.26388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50283    0.22901
  0   295     -2.47719    0.22352
  0   296     -2.45067    0.21656
  0   297     -2.30236    0.14876

  1   294     -2.56405    0.23816
  1   295     -2.54561    0.23590
  1   296     -2.50260    0.22896
  1   297     -2.39610    0.19739


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00082    0.04236
  1 Cu    0.00280    0.00098    0.04187
  2 Cu    0.00067   -0.00144    0.04235
  3 Cu    0.00160    0.00230    0.04386
  4 Cu    0.00551    0.00158   -0.02585
  5 Cu    0.00288    0.01181   -0.01391
  6 Cu   -0.00063   -0.00145   -0.02499
  7 Cu   -0.00078    0.00576   -0.00354
  8 Cu   -0.00070   -0.00214    0.00077
  9 Cu   -0.00020   -0.00197   -0.00043
 10 Cu    0.00004   -0.00214   -0.00030
 11 Cu    0.00058   -0.00157   -0.00048
 12 Cu    0.00009   -0.00491    0.00070
 13 Cu    0.00499   -0.00852   -0.01457
 14 Cu    0.00084   -0.00080   -0.00996
 15 Cu    0.00098   -0.00417   -0.00592
 16 Cu    0.00099    0.00042    0.04444
 17 Cu    0.00252    0.00040    0.03746
 18 Cu    0.00026    0.00233    0.04024
 19 Cu   -0.00139    0.00145    0.04198
 20 Cu   -0.00102   -0.00120   -0.00267
 21 Cu    0.00584    0.01056   -0.00845
 22 Cu   -0.00763    0.01308   -0.01136
 23 Cu   -0.00030    0.00039   -0.00128
 24 Cu    0.00045   -0.00150    0.00268
 25 Cu    0.00067   -0.00200    0.00213
 26 Cu    0.00067   -0.00239    0.00223
 27 Cu    0.00016   -0.00559    0.00140
 28 Cu    0.00138   -0.00426    0.00098
 29 Cu    0.00045   -0.00398    0.00161
 30 Cu    0.00030    0.00157    0.04541
 31 Cu   -0.00283    0.00121    0.04215
 32 Cu   -0.00150    0.00571   -0.00028
 33 Cu   -0.00528    0.00146   -0.04021
 34 Cu    0.00286   -0.00275   -0.00173
 35 Cu    0.00067   -0.00157    0.00152
 36 Cu    0.00079   -0.00464   -0.00155
 37 Cu    0.00113   -0.00293    0.00090
 38 Cu    0.00029    0.00412    0.03859
 39 Cu   -0.00001    0.00078    0.04486
 40 Cu   -0.00599    0.01157   -0.01453
 41 Cu    0.00706    0.01171   -0.01677
 42 Cu    0.00170    0.00988   -0.02722
 43 Cu    0.00031   -0.00217    0.00163
 44 Cu    0.00019   -0.00155    0.00256
 45 Cu    0.00129   -0.00197    0.00178
 46 Cu    0.00062   -0.00292    0.00185
 47 Cu    0.00058   -0.00240    0.00142
 48 H    -0.02071   -0.00086   -0.00142
 49 H    -0.01051   -0.00155   -0.01030
 50 H     0.00826   -0.00618   -0.03087
 51 H    -0.02697    0.01848    0.03446
 52 H     0.00345    0.05432    0.09779
 53 H    -0.02579    0.00871   -0.02583
 54 H    -0.00719   -0.01456   -0.04685
 55 H    -0.01109   -0.00868   -0.02234
 56 H     0.01994   -0.04698    0.10207
 57 H    -0.00668    0.01156   -0.03413
 58 H    -0.00068    0.00913   -0.00212
 59 H    -0.00093    0.02985   -0.00207
 60 H    -0.00426    0.02714   -0.00071
 61 H     0.00526    0.00437   -0.00094
 62 H     0.00465    0.01458   -0.00100
 63 H    -0.00216    0.03022    0.01755
 64 H    -0.00388    0.02592   -0.00601
 65 O    -0.02606   -0.00384   -0.00899
 66 O    -0.01481    0.02573    0.07263
 67 O    -0.00050    0.00748   -0.00073
 68 O     0.01230   -0.01367    0.01315
 69 O     0.00292   -0.00251    0.00327
 70 O    -0.00086    0.03500   -0.00347
 71 O    -0.02043    0.00139   -0.03972
 72 O    -0.00498   -0.01779   -0.01507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164172    1.490653   14.199036    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446506    3.711257   14.189549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734962    1.490993   14.202076    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022341    3.711130   14.196621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303973    4.456180   16.310129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016839    2.239584   16.327445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732225    4.460007   16.273663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449471    2.237897   16.309479    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732682    5.943320   14.195386    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020895    8.168229   14.200935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303819    5.938627   14.205338    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586242    8.167234   14.201078    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591810    6.687595   16.304874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302557    8.919303   16.314603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016446    6.690781   16.298478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301134    1.488506   14.202808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586483    3.712212   14.194150    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160423    4.460390   16.283040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587324    2.235199   16.305074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163661    5.942535   14.195315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448278    8.168386   14.195689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732149    8.915006   16.298814    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444961    6.689928   16.301481    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162330    8.915937   16.295921    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179613    1.259958   20.073996    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137375    2.122425   18.986948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863318    2.120815   20.682722    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851937    4.131546   19.661846    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988363    3.823009   18.571398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663199    3.593753   19.960316    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950852    4.679709   18.859613    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438153    1.271819   20.633499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419823    2.945217   20.374390    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402521    5.872825   20.719442    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697187    6.581259   20.936763    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805485    8.808428   20.054590    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995124    8.863519   19.005598    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624470    7.925673   20.413007    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993139    8.575472   18.985328    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629492    5.641999   20.252816    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520445    7.195553   20.517698    ( 0.0000,  0.0000,  0.0000)
  65 O      7.333828    2.122086   19.968494    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862227    4.011802   19.555380    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094852    8.762668   19.959552    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868674    2.163981   20.983991    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015250    6.714353   21.054930    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826553    8.862795   19.989562    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175487    4.449785   19.805223    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977568    6.369522   20.832505    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:14  -6.40   +inf  -266.923025    2             
iter:   2  17:01:17  -6.99  -4.43  -266.922939    2             
iter:   3  17:02:20  -7.55  -4.65  -266.922944    2             

Converged after 3 iterations.

Dipole moment: (31.611517, 16.124996, 0.068936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.916470
Potential:     +464.523142
External:        +0.000000
XC:            -122.183255
Entropy (-ST):   -0.552611
Local:          +10.929945
--------------------------
Free energy:   -267.199250
Extrapolated:  -266.922944

Fermi level: -2.26414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50305    0.22900
  0   295     -2.47744    0.22352
  0   296     -2.45090    0.21654
  0   297     -2.30260    0.14874

  1   294     -2.56431    0.23816
  1   295     -2.54591    0.23591
  1   296     -2.50288    0.22896
  1   297     -2.39639    0.19740


No gap

Forces in eV/Ang:
  0 Cu    0.00076   -0.00145    0.04222
  1 Cu    0.00321   -0.00003    0.04092
  2 Cu    0.00026   -0.00210    0.04195
  3 Cu    0.00151    0.00150    0.04361
  4 Cu    0.00536    0.00137   -0.02446
  5 Cu    0.00306    0.01048   -0.01317
  6 Cu   -0.00082   -0.00210   -0.02375
  7 Cu   -0.00090    0.00469   -0.00288
  8 Cu   -0.00074   -0.00288    0.00293
  9 Cu   -0.00054   -0.00088    0.00097
 10 Cu    0.00046   -0.00337    0.00154
 11 Cu    0.00071   -0.00109    0.00113
 12 Cu    0.00152   -0.00462    0.00038
 13 Cu    0.00562   -0.01058   -0.01384
 14 Cu    0.00025   -0.00063   -0.01040
 15 Cu    0.00044   -0.00536   -0.00512
 16 Cu    0.00095    0.00087    0.04331
 17 Cu    0.00248    0.00149    0.03689
 18 Cu    0.00034    0.00310    0.03970
 19 Cu   -0.00133    0.00246    0.04129
 20 Cu   -0.00103   -0.00093   -0.00187
 21 Cu    0.00517    0.01198   -0.00669
 22 Cu   -0.00697    0.01461   -0.00968
 23 Cu   -0.00048    0.00121   -0.00048
 24 Cu    0.00018   -0.00172    0.00446
 25 Cu    0.00085   -0.00138    0.00377
 26 Cu    0.00053   -0.00300    0.00395
 27 Cu   -0.00002   -0.00459    0.00154
 28 Cu    0.00096   -0.00433    0.00242
 29 Cu    0.00107   -0.00211    0.00182
 30 Cu    0.00044    0.00103    0.04510
 31 Cu   -0.00316    0.00007    0.04098
 32 Cu   -0.00158    0.00447    0.00004
 33 Cu   -0.00494    0.00136   -0.03902
 34 Cu    0.00252   -0.00369    0.00083
 35 Cu    0.00092   -0.00061    0.00404
 36 Cu    0.00005   -0.00454   -0.00147
 37 Cu    0.00110   -0.00390    0.00241
 38 Cu    0.00026    0.00483    0.03806
 39 Cu   -0.00004    0.00163    0.04511
 40 Cu   -0.00570    0.01142   -0.01352
 41 Cu    0.00678    0.01163   -0.01555
 42 Cu    0.00170    0.01138   -0.02544
 43 Cu    0.00034   -0.00202    0.00294
 44 Cu    0.00063   -0.00212    0.00386
 45 Cu    0.00207   -0.00216    0.00314
 46 Cu    0.00022   -0.00184    0.00137
 47 Cu    0.00027   -0.00247    0.00313
 48 H    -0.02059   -0.00076   -0.00168
 49 H    -0.01036   -0.00167   -0.01095
 50 H     0.00897   -0.00613   -0.03110
 51 H    -0.02602    0.01854    0.03441
 52 H     0.00395    0.05429    0.09781
 53 H    -0.02521    0.00886   -0.02607
 54 H    -0.00692   -0.01465   -0.04731
 55 H    -0.01065   -0.00827   -0.02231
 56 H     0.02034   -0.04674    0.10196
 57 H    -0.00641    0.01041   -0.03461
 58 H    -0.00036    0.00814   -0.00214
 59 H    -0.00118    0.02967   -0.00223
 60 H    -0.00417    0.02714   -0.00188
 61 H     0.00548    0.00409   -0.00123
 62 H     0.00458    0.01406   -0.00150
 63 H    -0.00593    0.02134    0.01088
 64 H    -0.00133    0.01973   -0.00462
 65 O    -0.02567   -0.00348   -0.01031
 66 O    -0.01347    0.02643    0.07286
 67 O     0.00072    0.00590   -0.00157
 68 O     0.01244   -0.01321    0.01301
 69 O     0.00224   -0.00389    0.00323
 70 O    -0.00127    0.03526   -0.00434
 71 O    -0.01805    0.00054   -0.04032
 72 O    -0.00511   -0.01586   -0.01473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164170    1.490655   14.199055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446502    3.711262   14.189560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734960    1.490992   14.202093    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022337    3.711132   14.196633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303977    4.456177   16.310115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016838    2.239575   16.327434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732218    4.460006   16.273638    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449461    2.237892   16.309463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732675    5.943321   14.195399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020891    8.168229   14.200950    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303819    5.938629   14.205353    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586239    8.167235   14.201090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591801    6.687596   16.304860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302546    8.919314   16.314591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016446    6.690791   16.298467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301128    1.488508   14.202826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586482    3.712217   14.194167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160409    4.460385   16.283014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587318    2.235199   16.305062    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163660    5.942535   14.195325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448276    8.168385   14.195702    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732152    8.915017   16.298801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444954    6.689932   16.301467    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162321    8.915949   16.295909    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179660    1.259912   20.073995    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137422    2.122400   18.986976    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863381    2.120751   20.682714    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851964    4.131558   19.661826    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988442    3.823015   18.571375    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663258    3.593733   19.960285    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950908    4.679675   18.859586    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438188    1.271761   20.633480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419875    2.945199   20.374404    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402524    5.872773   20.719379    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697173    6.581159   20.936773    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805497    8.808399   20.054581    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995103    8.863511   19.005624    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624493    7.925553   20.413023    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993136    8.575386   18.985326    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629553    5.642066   20.252895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520425    7.195570   20.517674    ( 0.0000,  0.0000,  0.0000)
  65 O      7.333925    2.122064   19.968472    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862317    4.011787   19.555346    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094849    8.762537   19.959537    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868762    2.163944   20.983977    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015252    6.714211   21.054979    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826555    8.862756   19.989552    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175626    4.449723   19.805143    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977550    6.369228   20.832392    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:24  -5.38   +inf  -266.923698    2             
iter:   2  17:08:27  -5.64  -3.81  -266.923547    2             
iter:   3  17:09:30  -6.38  -3.97  -266.922973    2             
iter:   4  17:10:33  -6.31  -4.57  -266.922904    2             
iter:   5  17:11:36  -7.25  -4.84  -266.922911    2             
iter:   6  17:12:39  -7.99  -5.33  -266.922914    2             

Converged after 6 iterations.

Dipole moment: (31.614762, 16.132014, 0.069660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.877333
Potential:     +464.490269
External:        +0.000000
XC:            -122.189353
Entropy (-ST):   -0.552631
Local:          +10.929818
--------------------------
Free energy:   -267.199230
Extrapolated:  -266.922914

Fermi level: -2.26380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50275    0.22900
  0   295     -2.47710    0.22352
  0   296     -2.45058    0.21655
  0   297     -2.30226    0.14875

  1   294     -2.56396    0.23816
  1   295     -2.54555    0.23590
  1   296     -2.50252    0.22896
  1   297     -2.39601    0.19738


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00081    0.04212
  1 Cu    0.00299    0.00084    0.04132
  2 Cu    0.00049   -0.00144    0.04201
  3 Cu    0.00155    0.00224    0.04364
  4 Cu    0.00544    0.00156   -0.02545
  5 Cu    0.00294    0.01170   -0.01378
  6 Cu   -0.00070   -0.00164   -0.02462
  7 Cu   -0.00082    0.00577   -0.00345
  8 Cu   -0.00068   -0.00209    0.00083
  9 Cu   -0.00027   -0.00168   -0.00058
 10 Cu    0.00017   -0.00223   -0.00030
 11 Cu    0.00066   -0.00144   -0.00042
 12 Cu    0.00051   -0.00487    0.00016
 13 Cu    0.00513   -0.00896   -0.01452
 14 Cu    0.00067   -0.00085   -0.01040
 15 Cu    0.00091   -0.00441   -0.00579
 16 Cu    0.00098    0.00034    0.04382
 17 Cu    0.00249    0.00057    0.03701
 18 Cu    0.00031    0.00237    0.03984
 19 Cu   -0.00134    0.00158    0.04147
 20 Cu   -0.00102   -0.00118   -0.00257
 21 Cu    0.00556    0.01075   -0.00790
 22 Cu   -0.00736    0.01332   -0.01087
 23 Cu   -0.00028    0.00038   -0.00139
 24 Cu    0.00032   -0.00150    0.00277
 25 Cu    0.00067   -0.00215    0.00229
 26 Cu    0.00065   -0.00252    0.00229
 27 Cu    0.00016   -0.00541    0.00132
 28 Cu    0.00123   -0.00431    0.00157
 29 Cu    0.00060   -0.00354    0.00144
 30 Cu    0.00037    0.00160    0.04514
 31 Cu   -0.00297    0.00102    0.04152
 32 Cu   -0.00152    0.00565   -0.00034
 33 Cu   -0.00515    0.00148   -0.03989
 34 Cu    0.00273   -0.00273   -0.00152
 35 Cu    0.00068   -0.00131    0.00172
 36 Cu    0.00060   -0.00458   -0.00179
 37 Cu    0.00112   -0.00309    0.00115
 38 Cu    0.00025    0.00414    0.03820
 39 Cu   -0.00003    0.00087    0.04480
 40 Cu   -0.00589    0.01145   -0.01434
 41 Cu    0.00695    0.01160   -0.01647
 42 Cu    0.00170    0.01007   -0.02668
 43 Cu    0.00032   -0.00241    0.00164
 44 Cu    0.00037   -0.00162    0.00253
 45 Cu    0.00144   -0.00206    0.00232
 46 Cu    0.00050   -0.00263    0.00145
 47 Cu    0.00063   -0.00248    0.00206
 48 H    -0.02049   -0.00088   -0.00173
 49 H    -0.01061   -0.00176   -0.01267
 50 H     0.00918   -0.00606   -0.03127
 51 H    -0.02357    0.01790    0.03379
 52 H     0.00380    0.05400    0.09739
 53 H    -0.02486    0.00896   -0.02614
 54 H    -0.00705   -0.01439   -0.04862
 55 H    -0.01003   -0.00704   -0.02178
 56 H     0.02049   -0.04689    0.10158
 57 H    -0.00596    0.00926   -0.03491
 58 H     0.00027    0.00814   -0.00205
 59 H    -0.00176    0.02955   -0.00192
 60 H    -0.00364    0.02710   -0.00366
 61 H     0.00523    0.00408   -0.00126
 62 H     0.00436    0.01373   -0.00228
 63 H    -0.01220    0.00904    0.00038
 64 H     0.00319    0.01179   -0.00139
 65 O    -0.02532   -0.00390   -0.00720
 66 O    -0.01760    0.02557    0.07377
 67 O     0.00044    0.00695    0.00062
 68 O     0.01057   -0.01535    0.01290
 69 O     0.00097   -0.00117    0.00341
 70 O    -0.00058    0.03472   -0.00102
 71 O    -0.01956    0.00041   -0.03801
 72 O    -0.00224    0.01573   -0.00317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164167    1.490659   14.199078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446497    3.711267   14.189572    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734957    1.490993   14.202113    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022332    3.711135   14.196648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303983    4.456175   16.310097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016837    2.239564   16.327419    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732209    4.460006   16.273606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449449    2.237887   16.309442    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732667    5.943320   14.195414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020885    8.168230   14.200968    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303818    5.938629   14.205372    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586236    8.167236   14.201103    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591789    6.687596   16.304844    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302532    8.919328   16.314575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016447    6.690803   16.298454    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301121    1.488512   14.202847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586480    3.712223   14.194188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160391    4.460380   16.282980    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587309    2.235202   16.305045    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163658    5.942531   14.195338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448274    8.168383   14.195717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732156    8.915031   16.298785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444945    6.689936   16.301451    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162311    8.915964   16.295893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179724    1.259851   20.073992    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137485    2.122368   18.987004    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863468    2.120665   20.682702    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852013    4.131572   19.661796    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988547    3.823023   18.571345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663339    3.593708   19.960242    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950982    4.679630   18.859541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438239    1.271688   20.633456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.419947    2.945173   20.374422    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402532    5.872698   20.719293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697157    6.581024   20.936786    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805511    8.808358   20.054569    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995077    8.863501   19.005648    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624521    7.925393   20.413042    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993130    8.575270   18.985320    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629604    5.642090   20.252949    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520422    7.195550   20.517657    ( 0.0000,  0.0000,  0.0000)
  65 O      7.334058    2.122036   19.968451    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862422    4.011764   19.555305    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094847    8.762362   19.959523    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868873    2.163889   20.983958    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015256    6.714026   21.055045    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826561    8.862700   19.989548    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175810    4.449635   19.805044    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977538    6.368939   20.832282    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:19  -6.43   +inf  -266.923021    2             
iter:   2  17:15:22  -6.62  -4.30  -266.922903    2             
iter:   3  17:16:25  -7.41  -4.38  -266.922895    2             

Converged after 3 iterations.

Dipole moment: (31.619339, 16.140287, 0.069440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.823706
Potential:     +464.444197
External:        +0.000000
XC:            -122.196702
Entropy (-ST):   -0.552635
Local:          +10.929635
--------------------------
Free energy:   -267.199212
Extrapolated:  -266.922895

Fermi level: -2.26382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50272    0.22900
  0   295     -2.47713    0.22352
  0   296     -2.45058    0.21654
  0   297     -2.30226    0.14873

  1   294     -2.56396    0.23816
  1   295     -2.54559    0.23591
  1   296     -2.50253    0.22896
  1   297     -2.39604    0.19739


No gap

Forces in eV/Ang:
  0 Cu    0.00039   -0.00145    0.04264
  1 Cu    0.00256    0.00050    0.04244
  2 Cu    0.00087   -0.00206    0.04274
  3 Cu    0.00167    0.00174    0.04408
  4 Cu    0.00555    0.00142   -0.02612
  5 Cu    0.00283    0.01091   -0.01379
  6 Cu   -0.00058   -0.00140   -0.02512
  7 Cu   -0.00077    0.00470   -0.00342
  8 Cu   -0.00080   -0.00303    0.00092
  9 Cu   -0.00017   -0.00207    0.00022
 10 Cu   -0.00001   -0.00290    0.00002
 11 Cu    0.00065   -0.00152   -0.00019
 12 Cu   -0.00024   -0.00473    0.00193
 13 Cu    0.00502   -0.00868   -0.01381
 14 Cu    0.00077   -0.00056   -0.00873
 15 Cu    0.00095   -0.00412   -0.00499
 16 Cu    0.00100    0.00111    0.04511
 17 Cu    0.00256    0.00086    0.03800
 18 Cu    0.00017    0.00293    0.04067
 19 Cu   -0.00146    0.00195    0.04254
 20 Cu   -0.00107   -0.00103   -0.00248
 21 Cu    0.00605    0.01141   -0.00876
 22 Cu   -0.00787    0.01385   -0.01154
 23 Cu   -0.00016    0.00141   -0.00117
 24 Cu    0.00072   -0.00174    0.00276
 25 Cu    0.00071   -0.00096    0.00202
 26 Cu    0.00058   -0.00259    0.00253
 27 Cu    0.00035   -0.00499    0.00185
 28 Cu    0.00189   -0.00473    0.00135
 29 Cu    0.00039   -0.00374    0.00219
 30 Cu    0.00020    0.00090    0.04575
 31 Cu   -0.00267    0.00079    0.04279
 32 Cu   -0.00147    0.00474   -0.00003
 33 Cu   -0.00539    0.00131   -0.04038
 34 Cu    0.00309   -0.00379   -0.00141
 35 Cu    0.00065   -0.00168    0.00169
 36 Cu    0.00131   -0.00441   -0.00037
 37 Cu    0.00128   -0.00341    0.00197
 38 Cu    0.00038    0.00473    0.03900
 39 Cu    0.00003    0.00131    0.04492
 40 Cu   -0.00605    0.01185   -0.01446
 41 Cu    0.00716    0.01197   -0.01677
 42 Cu    0.00170    0.01073   -0.02762
 43 Cu    0.00021   -0.00100    0.00196
 44 Cu    0.00008   -0.00171    0.00261
 45 Cu    0.00122   -0.00238    0.00223
 46 Cu    0.00060   -0.00276    0.00255
 47 Cu    0.00029   -0.00285    0.00186
 48 H    -0.02021   -0.00074   -0.00198
 49 H    -0.01031   -0.00181   -0.01372
 50 H     0.00999   -0.00597   -0.03149
 51 H    -0.02224    0.01789    0.03354
 52 H     0.00444    0.05403    0.09670
 53 H    -0.02395    0.00889   -0.02645
 54 H    -0.00647   -0.01462   -0.04930
 55 H    -0.00928   -0.00635   -0.02150
 56 H     0.02115   -0.04669    0.10144
 57 H    -0.00568    0.00767   -0.03547
 58 H     0.00067    0.00672   -0.00197
 59 H    -0.00218    0.02904   -0.00187
 60 H    -0.00349    0.02689   -0.00484
 61 H     0.00553    0.00354   -0.00159
 62 H     0.00432    0.01271   -0.00275
 63 H    -0.01678   -0.00147   -0.00775
 64 H     0.00643    0.00405    0.00049
 65 O    -0.02402   -0.00300   -0.00784
 66 O    -0.01706    0.02655    0.07490
 67 O     0.00279    0.00425    0.00047
 68 O     0.01062   -0.01515    0.01291
 69 O     0.00014   -0.00300    0.00368
 70 O    -0.00106    0.03397   -0.00092
 71 O    -0.01560   -0.00204   -0.03836
 72 O    -0.00120    0.02363   -0.00047

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164162    1.490663   14.199103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446491    3.711271   14.189587    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734954    1.490994   14.202137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022326    3.711138   14.196665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303986    4.456173   16.310082    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016834    2.239553   16.327403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732200    4.460008   16.273573    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449434    2.237882   16.309418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732656    5.943322   14.195434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020878    8.168231   14.200989    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303816    5.938631   14.205393    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586231    8.167237   14.201118    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591774    6.687596   16.304827    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302516    8.919343   16.314556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016447    6.690815   16.298442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301113    1.488515   14.202870    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586477    3.712230   14.194210    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160372    4.460374   16.282943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587298    2.235204   16.305027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163656    5.942531   14.195353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448270    8.168382   14.195735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732159    8.915047   16.298766    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444936    6.689940   16.301435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162299    8.915980   16.295873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179804    1.259775   20.073988    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137564    2.122326   18.987029    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863580    2.120559   20.682684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852086    4.131588   19.661757    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988681    3.823035   18.571309    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663444    3.593677   19.960186    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951076    4.679574   18.859477    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438307    1.271604   20.633427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420041    2.945138   20.374447    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402543    5.872596   20.719180    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697141    6.580851   20.936802    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805524    8.808307   20.054556    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995048    8.863488   19.005668    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624557    7.925192   20.413065    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993123    8.575121   18.985308    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629628    5.642035   20.252948    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520447    7.195466   20.517654    ( 0.0000,  0.0000,  0.0000)
  65 O      7.334227    2.122003   19.968429    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862545    4.011737   19.555264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094856    8.762136   19.959510    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869007    2.163815   20.983935    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015268    6.713794   21.055129    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826569    8.862626   19.989552    ( 0.0000,  0.0000,  0.0000)
  71 O      1.176052    4.449513   19.804922    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977535    6.368684   20.832185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:14  -5.52   +inf  -266.923209    2             
iter:   2  17:22:17  -6.84  -4.45  -266.922998    2             
iter:   3  17:23:20  -6.26  -4.68  -266.922864    2             
iter:   4  17:24:23  -7.18  -4.98  -266.922866    2             
iter:   5  17:25:26  -8.04  -5.19  -266.922863    2             

Converged after 5 iterations.

Dipole moment: (31.626069, 16.153207, 0.069702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.868639
Potential:     +464.486709
External:        +0.000000
XC:            -122.193321
Entropy (-ST):   -0.552629
Local:          +10.928703
--------------------------
Free energy:   -267.199177
Extrapolated:  -266.922863

Fermi level: -2.26362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50254    0.22900
  0   295     -2.47689    0.22351
  0   296     -2.45037    0.21654
  0   297     -2.30204    0.14873

  1   294     -2.56374    0.23816
  1   295     -2.54536    0.23590
  1   296     -2.50231    0.22896
  1   297     -2.39585    0.19739


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00085    0.04274
  1 Cu    0.00293    0.00084    0.04199
  2 Cu    0.00055   -0.00148    0.04268
  3 Cu    0.00155    0.00221    0.04422
  4 Cu    0.00546    0.00148   -0.02536
  5 Cu    0.00287    0.01162   -0.01349
  6 Cu   -0.00066   -0.00166   -0.02444
  7 Cu   -0.00081    0.00565   -0.00322
  8 Cu   -0.00070   -0.00236    0.00008
  9 Cu   -0.00012   -0.00183   -0.00093
 10 Cu    0.00012   -0.00229   -0.00086
 11 Cu    0.00069   -0.00146   -0.00081
 12 Cu    0.00012   -0.00473    0.00081
 13 Cu    0.00490   -0.00867   -0.01378
 14 Cu    0.00072   -0.00079   -0.00956
 15 Cu    0.00118   -0.00430   -0.00493
 16 Cu    0.00099    0.00042    0.04447
 17 Cu    0.00250    0.00057    0.03766
 18 Cu    0.00029    0.00242    0.04043
 19 Cu   -0.00135    0.00159    0.04211
 20 Cu   -0.00102   -0.00114   -0.00227
 21 Cu    0.00565    0.01082   -0.00774
 22 Cu   -0.00748    0.01337   -0.01075
 23 Cu   -0.00010    0.00058   -0.00173
 24 Cu    0.00040   -0.00161    0.00225
 25 Cu    0.00054   -0.00197    0.00182
 26 Cu    0.00070   -0.00253    0.00190
 27 Cu    0.00035   -0.00523    0.00191
 28 Cu    0.00147   -0.00466    0.00222
 29 Cu    0.00043   -0.00369    0.00199
 30 Cu    0.00036    0.00154    0.04578
 31 Cu   -0.00292    0.00102    0.04223
 32 Cu   -0.00149    0.00556   -0.00001
 33 Cu   -0.00522    0.00136   -0.03980
 34 Cu    0.00285   -0.00288   -0.00220
 35 Cu    0.00054   -0.00147    0.00105
 36 Cu    0.00097   -0.00433   -0.00094
 37 Cu    0.00116   -0.00317    0.00179
 38 Cu    0.00025    0.00418    0.03879
 39 Cu   -0.00003    0.00089    0.04531
 40 Cu   -0.00593    0.01157   -0.01411
 41 Cu    0.00698    0.01168   -0.01624
 42 Cu    0.00171    0.01014   -0.02674
 43 Cu    0.00030   -0.00203    0.00129
 44 Cu    0.00028   -0.00158    0.00213
 45 Cu    0.00119   -0.00233    0.00306
 46 Cu    0.00055   -0.00260    0.00214
 47 Cu    0.00072   -0.00286    0.00265
 48 H    -0.02000   -0.00103   -0.00205
 49 H    -0.01043   -0.00207   -0.01516
 50 H     0.01007   -0.00593   -0.03170
 51 H    -0.02022    0.01710    0.03297
 52 H     0.00418    0.05365    0.09683
 53 H    -0.02364    0.00858   -0.02642
 54 H    -0.00641   -0.01452   -0.05008
 55 H    -0.00876   -0.00528   -0.02105
 56 H     0.02138   -0.04722    0.10107
 57 H    -0.00531    0.00657   -0.03566
 58 H     0.00121    0.00690   -0.00189
 59 H    -0.00261    0.02893   -0.00147
 60 H    -0.00296    0.02689   -0.00608
 61 H     0.00511    0.00354   -0.00164
 62 H     0.00407    0.01240   -0.00328
 63 H    -0.02089   -0.00848   -0.01439
 64 H     0.00865    0.00103    0.00229
 65 O    -0.02416   -0.00386   -0.00481
 66 O    -0.02077    0.02621    0.07569
 67 O     0.00188    0.00589    0.00232
 68 O     0.00822   -0.01739    0.01238
 69 O    -0.00131    0.00031    0.00344
 70 O    -0.00041    0.03443    0.00152
 71 O    -0.01828   -0.00084   -0.03633
 72 O     0.00114    0.05475    0.01075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164157    1.490668   14.199128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446484    3.711277   14.189602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734949    1.490996   14.202161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022319    3.711142   14.196682    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303988    4.456172   16.310064    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016830    2.239542   16.327387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732190    4.460010   16.273537    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449418    2.237877   16.309392    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732645    5.943322   14.195455    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020870    8.168231   14.201011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303814    5.938633   14.205415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586226    8.167239   14.201134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591758    6.687595   16.304810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302498    8.919359   16.314537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016446    6.690827   16.298430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301104    1.488521   14.202892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586474    3.712237   14.194233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160349    4.460370   16.282901    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587285    2.235208   16.305007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163653    5.942529   14.195369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448266    8.168380   14.195754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732161    8.915064   16.298747    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444925    6.689944   16.301420    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162286    8.915997   16.295853    ( 0.0000,  0.0000,  0.0000)
  48 H      0.179901    1.259685   20.073981    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137656    2.122276   18.987046    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863716    2.120434   20.682660    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852192    4.131602   19.661707    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988841    3.823047   18.571264    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663573    3.593639   19.960118    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951189    4.679507   18.859392    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438393    1.271513   20.633397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420156    2.945095   20.374475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402559    5.872463   20.719044    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697125    6.580643   20.936822    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805536    8.808243   20.054543    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995016    8.863471   19.005677    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624599    7.924952   20.413091    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993112    8.574940   18.985288    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629611    5.641878   20.252869    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520506    7.195309   20.517670    ( 0.0000,  0.0000,  0.0000)
  65 O      7.334432    2.121963   19.968417    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862669    4.011705   19.555225    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094870    8.761867   19.959504    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869153    2.163717   20.983907    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015291    6.713529   21.055228    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826581    8.862537   19.989572    ( 0.0000,  0.0000,  0.0000)
  71 O      1.176339    4.449365   19.804789    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977550    6.368583   20.832145    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:10  -6.95   +inf  -266.922831    2             
iter:   2  17:29:13  -8.31  -4.93  -266.922836    2             
iter:   3  17:30:16  -7.94  -5.04  -266.922837    2             

Converged after 3 iterations.

Dipole moment: (31.634560, 16.167910, 0.070087) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.821130
Potential:     +464.445494
External:        +0.000000
XC:            -122.197984
Entropy (-ST):   -0.552640
Local:          +10.927103
--------------------------
Free energy:   -267.199156
Extrapolated:  -266.922837

Fermi level: -2.26353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50247    0.22900
  0   295     -2.47680    0.22351
  0   296     -2.45027    0.21654
  0   297     -2.30194    0.14872

  1   294     -2.56365    0.23816
  1   295     -2.54527    0.23590
  1   296     -2.50221    0.22895
  1   297     -2.39574    0.19738


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00102    0.04170
  1 Cu    0.00291    0.00065    0.04111
  2 Cu    0.00056   -0.00165    0.04161
  3 Cu    0.00160    0.00204    0.04325
  4 Cu    0.00546    0.00159   -0.02556
  5 Cu    0.00296    0.01147   -0.01381
  6 Cu   -0.00070   -0.00151   -0.02478
  7 Cu   -0.00084    0.00547   -0.00343
  8 Cu   -0.00074   -0.00215    0.00044
  9 Cu   -0.00032   -0.00184   -0.00086
 10 Cu    0.00019   -0.00232   -0.00075
 11 Cu    0.00077   -0.00156   -0.00083
 12 Cu    0.00033   -0.00501   -0.00002
 13 Cu    0.00529   -0.00877   -0.01521
 14 Cu    0.00069   -0.00086   -0.01083
 15 Cu    0.00085   -0.00415   -0.00633
 16 Cu    0.00097    0.00054    0.04365
 17 Cu    0.00251    0.00075    0.03674
 18 Cu    0.00029    0.00257    0.03960
 19 Cu   -0.00138    0.00178    0.04122
 20 Cu   -0.00108   -0.00117   -0.00261
 21 Cu    0.00561    0.01095   -0.00809
 22 Cu   -0.00744    0.01347   -0.01098
 23 Cu   -0.00019    0.00067   -0.00207
 24 Cu    0.00052   -0.00148    0.00229
 25 Cu    0.00069   -0.00192    0.00166
 26 Cu    0.00055   -0.00256    0.00204
 27 Cu    0.00033   -0.00524    0.00074
 28 Cu    0.00165   -0.00444    0.00088
 29 Cu    0.00055   -0.00361    0.00091
 30 Cu    0.00032    0.00138    0.04467
 31 Cu   -0.00294    0.00086    0.04127
 32 Cu   -0.00156    0.00539   -0.00035
 33 Cu   -0.00519    0.00155   -0.03996
 34 Cu    0.00287   -0.00300   -0.00186
 35 Cu    0.00070   -0.00151    0.00123
 36 Cu    0.00089   -0.00466   -0.00191
 37 Cu    0.00119   -0.00315    0.00083
 38 Cu    0.00029    0.00433    0.03797
 39 Cu   -0.00001    0.00106    0.04433
 40 Cu   -0.00589    0.01143   -0.01443
 41 Cu    0.00698    0.01163   -0.01659
 42 Cu    0.00170    0.01027   -0.02679
 43 Cu    0.00028   -0.00213    0.00114
 44 Cu    0.00035   -0.00161    0.00206
 45 Cu    0.00134   -0.00229    0.00164
 46 Cu    0.00050   -0.00269    0.00101
 47 Cu    0.00045   -0.00262    0.00141
 48 H    -0.01966   -0.00095   -0.00215
 49 H    -0.00990   -0.00218   -0.01535
 50 H     0.01050   -0.00589   -0.03180
 51 H    -0.02040    0.01695    0.03290
 52 H     0.00448    0.05360    0.09647
 53 H    -0.02278    0.00813   -0.02650
 54 H    -0.00559   -0.01502   -0.04976
 55 H    -0.00842   -0.00519   -0.02084
 56 H     0.02199   -0.04766    0.10109
 57 H    -0.00533    0.00557   -0.03574
 58 H     0.00081    0.00613   -0.00171
 59 H    -0.00278    0.02842   -0.00112
 60 H    -0.00285    0.02664   -0.00595
 61 H     0.00518    0.00314   -0.00184
 62 H     0.00405    0.01155   -0.00310
 63 H    -0.02023   -0.00638   -0.01315
 64 H     0.00764    0.00307    0.00178
 65 O    -0.02334   -0.00317   -0.00406
 66 O    -0.02080    0.02799    0.07805
 67 O     0.00383    0.00379    0.00278
 68 O     0.00760   -0.01723    0.01209
 69 O    -0.00163   -0.00090    0.00377
 70 O    -0.00109    0.03450    0.00185
 71 O    -0.01529   -0.00221   -0.03575
 72 O     0.00285    0.06123    0.01385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164152    1.490676   14.199155    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446477    3.711283   14.189615    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734944    1.490999   14.202186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022311    3.711145   14.196699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303990    4.456171   16.310040    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016826    2.239532   16.327363    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732179    4.460013   16.273491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449400    2.237872   16.309359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732633    5.943321   14.195475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020862    8.168232   14.201034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303811    5.938633   14.205439    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586219    8.167241   14.201149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591739    6.687594   16.304787    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302477    8.919378   16.314512    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016444    6.690840   16.298413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301094    1.488528   14.202916    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586469    3.712246   14.194257    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160323    4.460364   16.282851    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587270    2.235214   16.304981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163649    5.942525   14.195384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448261    8.168378   14.195773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732163    8.915082   16.298722    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444913    6.689949   16.301398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162270    8.916017   16.295827    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180015    1.259579   20.073972    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137766    2.122217   18.987053    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863878    2.120290   20.682631    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852329    4.131613   19.661645    ( 0.0000,  0.0000,  0.0000)
  52 H      3.989028    3.823058   18.571208    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663731    3.593592   19.960039    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951325    4.679427   18.859289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438498    1.271417   20.633367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420295    2.945042   20.374504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402581    5.872295   20.718884    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697110    6.580395   20.936847    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805545    8.808166   20.054531    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994984    8.863450   19.005678    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624647    7.924672   20.413118    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993098    8.574722   18.985261    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629557    5.641631   20.252721    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520594    7.195090   20.517702    ( 0.0000,  0.0000,  0.0000)
  65 O      7.334676    2.121919   19.968419    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862798    4.011674   19.555196    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094899    8.761547   19.959508    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869309    2.163594   20.983871    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015328    6.713227   21.055343    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826593    8.862431   19.989609    ( 0.0000,  0.0000,  0.0000)
  71 O      1.176683    4.449184   19.804647    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977588    6.368654   20.832169    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:22  -6.30   +inf  -266.923152    2             
iter:   2  17:36:25  -6.04  -4.03  -266.922916    2             
iter:   3  17:37:28  -6.96  -4.10  -266.922822    2             
iter:   4  17:38:31  -7.73  -5.08  -266.922826    2             

Converged after 4 iterations.

Dipole moment: (31.645395, 16.185503, 0.069562) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.875978
Potential:     +464.494969
External:        +0.000000
XC:            -122.191271
Entropy (-ST):   -0.552624
Local:          +10.925766
--------------------------
Free energy:   -267.199138
Extrapolated:  -266.922826

Fermi level: -2.26348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50240    0.22900
  0   295     -2.47673    0.22351
  0   296     -2.45021    0.21653
  0   297     -2.30187    0.14870

  1   294     -2.56357    0.23815
  1   295     -2.54521    0.23590
  1   296     -2.50214    0.22895
  1   297     -2.39579    0.19742


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00082    0.04351
  1 Cu    0.00284    0.00086    0.04290
  2 Cu    0.00062   -0.00145    0.04347
  3 Cu    0.00158    0.00221    0.04499
  4 Cu    0.00549    0.00149   -0.02508
  5 Cu    0.00285    0.01166   -0.01304
  6 Cu   -0.00066   -0.00155   -0.02416
  7 Cu   -0.00082    0.00561   -0.00275
  8 Cu   -0.00070   -0.00248   -0.00063
  9 Cu   -0.00000   -0.00199   -0.00141
 10 Cu    0.00005   -0.00230   -0.00150
 11 Cu    0.00073   -0.00145   -0.00137
 12 Cu   -0.00036   -0.00466    0.00156
 13 Cu    0.00475   -0.00820   -0.01324
 14 Cu    0.00087   -0.00074   -0.00877
 15 Cu    0.00143   -0.00403   -0.00443
 16 Cu    0.00100    0.00041    0.04545
 17 Cu    0.00252    0.00054    0.03853
 18 Cu    0.00025    0.00238    0.04129
 19 Cu   -0.00138    0.00158    0.04303
 20 Cu   -0.00107   -0.00116   -0.00181
 21 Cu    0.00574    0.01079   -0.00750
 22 Cu   -0.00761    0.01328   -0.01053
 23 Cu    0.00006    0.00076   -0.00224
 24 Cu    0.00050   -0.00173    0.00167
 25 Cu    0.00045   -0.00182    0.00114
 26 Cu    0.00070   -0.00258    0.00146
 27 Cu    0.00051   -0.00510    0.00240
 28 Cu    0.00175   -0.00496    0.00260
 29 Cu    0.00026   -0.00400    0.00250
 30 Cu    0.00032    0.00155    0.04653
 31 Cu   -0.00286    0.00108    0.04316
 32 Cu   -0.00149    0.00559    0.00048
 33 Cu   -0.00528    0.00136   -0.03949
 34 Cu    0.00297   -0.00302   -0.00294
 35 Cu    0.00044   -0.00163    0.00019
 36 Cu    0.00136   -0.00412   -0.00026
 37 Cu    0.00116   -0.00318    0.00230
 38 Cu    0.00029    0.00415    0.03966
 39 Cu   -0.00002    0.00089    0.04604
 40 Cu   -0.00594    0.01161   -0.01370
 41 Cu    0.00702    0.01171   -0.01584
 42 Cu    0.00173    0.01010   -0.02643
 43 Cu    0.00027   -0.00170    0.00083
 44 Cu    0.00022   -0.00158    0.00171
 45 Cu    0.00097   -0.00259    0.00358
 46 Cu    0.00063   -0.00267    0.00269
 47 Cu    0.00073   -0.00321    0.00298
 48 H    -0.01920   -0.00146   -0.00207
 49 H    -0.00954   -0.00239   -0.01491
 50 H     0.00997   -0.00582   -0.03175
 51 H    -0.02051    0.01652    0.03269
 52 H     0.00427    0.05369    0.09758
 53 H    -0.02254    0.00723   -0.02630
 54 H    -0.00498   -0.01524   -0.04908
 55 H    -0.00851   -0.00528   -0.02084
 56 H     0.02238   -0.04849    0.10104
 57 H    -0.00567    0.00577   -0.03527
 58 H     0.00044    0.00629   -0.00168
 59 H    -0.00280    0.02819   -0.00066
 60 H    -0.00273    0.02654   -0.00488
 61 H     0.00470    0.00285   -0.00181
 62 H     0.00399    0.01119   -0.00230
 63 H    -0.01569    0.00402   -0.00529
 64 H     0.00292    0.01273   -0.00129
 65 O    -0.02392   -0.00354   -0.00404
 66 O    -0.02050    0.02848    0.07780
 67 O     0.00319    0.00490    0.00243
 68 O     0.00714   -0.01752    0.01153
 69 O    -0.00066   -0.00009    0.00263
 70 O    -0.00097    0.03545    0.00038
 71 O    -0.01766   -0.00019   -0.03641
 72 O     0.00263    0.05246    0.01188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164145    1.490686   14.199180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446468    3.711289   14.189627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734938    1.491005   14.202210    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022301    3.711150   14.196715    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303988    4.456170   16.310016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016818    2.239523   16.327341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732166    4.460017   16.273440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449379    2.237867   16.309322    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732618    5.943320   14.195498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020850    8.168232   14.201057    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303807    5.938632   14.205464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586211    8.167243   14.201164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591716    6.687592   16.304764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302452    8.919399   16.314486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016440    6.690854   16.298397    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301081    1.488539   14.202938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586463    3.712255   14.194278    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160293    4.460359   16.282794    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587251    2.235222   16.304952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163645    5.942522   14.195398    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448255    8.168376   14.195793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732164    8.915103   16.298697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444899    6.689954   16.301377    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162252    8.916039   16.295799    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180168    1.259442   20.073959    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137910    2.122138   18.987055    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864086    2.120108   20.682594    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852519    4.131620   19.661559    ( 0.0000,  0.0000,  0.0000)
  52 H      3.989268    3.823067   18.571135    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663942    3.593524   19.959939    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951507    4.679323   18.859158    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438639    1.271300   20.633333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420480    2.944968   20.374534    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402610    5.872067   20.718682    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697090    6.580073   20.936880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805553    8.808060   20.054521    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994947    8.863420   19.005675    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624704    7.924311   20.413151    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993079    8.574435   18.985228    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629480    5.641306   20.252518    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520700    7.194824   20.517742    ( 0.0000,  0.0000,  0.0000)
  65 O      7.334992    2.121864   19.968436    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862949    4.011644   19.555171    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094943    8.761136   19.959521    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869491    2.163427   20.983819    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015379    6.712849   21.055485    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826609    8.862297   19.989662    ( 0.0000,  0.0000,  0.0000)
  71 O      1.177124    4.448955   19.804475    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977659    6.368882   20.832262    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:32  -6.21   +inf  -266.922902    2             
iter:   2  17:43:35  -6.07  -4.02  -266.923006    2             
iter:   3  17:44:38  -6.94  -4.09  -266.922769    2             
iter:   4  17:45:41  -7.67  -4.83  -266.922782    2             

Converged after 4 iterations.

Dipole moment: (31.659657, 16.208378, 0.069807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.851221
Potential:     +464.472032
External:        +0.000000
XC:            -122.191025
Entropy (-ST):   -0.552636
Local:          +10.923751
--------------------------
Free energy:   -267.199100
Extrapolated:  -266.922782

Fermi level: -2.26353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50246    0.22900
  0   295     -2.47678    0.22350
  0   296     -2.45025    0.21653
  0   297     -2.30190    0.14869

  1   294     -2.56361    0.23815
  1   295     -2.54525    0.23590
  1   296     -2.50218    0.22895
  1   297     -2.39581    0.19741


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00101    0.04233
  1 Cu    0.00295    0.00071    0.04168
  2 Cu    0.00053   -0.00165    0.04221
  3 Cu    0.00160    0.00208    0.04382
  4 Cu    0.00546    0.00159   -0.02495
  5 Cu    0.00297    0.01150   -0.01317
  6 Cu   -0.00072   -0.00156   -0.02412
  7 Cu   -0.00085    0.00551   -0.00286
  8 Cu   -0.00077   -0.00220   -0.00002
  9 Cu   -0.00027   -0.00186   -0.00120
 10 Cu    0.00023   -0.00231   -0.00110
 11 Cu    0.00087   -0.00154   -0.00113
 12 Cu    0.00018   -0.00494    0.00010
 13 Cu    0.00523   -0.00849   -0.01493
 14 Cu    0.00070   -0.00087   -0.01050
 15 Cu    0.00098   -0.00399   -0.00588
 16 Cu    0.00094    0.00053    0.04419
 17 Cu    0.00248    0.00073    0.03731
 18 Cu    0.00033    0.00256    0.04020
 19 Cu   -0.00137    0.00174    0.04178
 20 Cu   -0.00110   -0.00121   -0.00202
 21 Cu    0.00555    0.01097   -0.00743
 22 Cu   -0.00742    0.01350   -0.01037
 23 Cu   -0.00002    0.00068   -0.00240
 24 Cu    0.00055   -0.00151    0.00195
 25 Cu    0.00059   -0.00198    0.00133
 26 Cu    0.00055   -0.00258    0.00180
 27 Cu    0.00050   -0.00518    0.00105
 28 Cu    0.00183   -0.00468    0.00133
 29 Cu    0.00046   -0.00375    0.00111
 30 Cu    0.00032    0.00140    0.04528
 31 Cu   -0.00299    0.00089    0.04182
 32 Cu   -0.00159    0.00545    0.00026
 33 Cu   -0.00520    0.00157   -0.03937
 34 Cu    0.00291   -0.00301   -0.00224
 35 Cu    0.00059   -0.00155    0.00084
 36 Cu    0.00108   -0.00451   -0.00136
 37 Cu    0.00123   -0.00312    0.00123
 38 Cu    0.00027    0.00433    0.03854
 39 Cu    0.00001    0.00102    0.04501
 40 Cu   -0.00589    0.01138   -0.01387
 41 Cu    0.00697    0.01157   -0.01597
 42 Cu    0.00171    0.01028   -0.02624
 43 Cu    0.00025   -0.00208    0.00089
 44 Cu    0.00036   -0.00157    0.00183
 45 Cu    0.00115   -0.00256    0.00221
 46 Cu    0.00052   -0.00267    0.00126
 47 Cu    0.00054   -0.00289    0.00194
 48 H    -0.01858   -0.00161   -0.00199
 49 H    -0.00839   -0.00257   -0.01311
 50 H     0.00964   -0.00599   -0.03157
 51 H    -0.02312    0.01646    0.03289
 52 H     0.00438    0.05395    0.09863
 53 H    -0.02133    0.00633   -0.02632
 54 H    -0.00346   -0.01617   -0.04753
 55 H    -0.00881   -0.00647   -0.02109
 56 H     0.02302   -0.04973    0.10140
 57 H    -0.00627    0.00594   -0.03473
 58 H    -0.00104    0.00586   -0.00141
 59 H    -0.00269    0.02754   -0.00012
 60 H    -0.00282    0.02623   -0.00295
 61 H     0.00460    0.00214   -0.00188
 62 H     0.00412    0.01022   -0.00092
 63 H    -0.00697    0.02277    0.00962
 64 H    -0.00393    0.02678   -0.00567
 65 O    -0.02342   -0.00279   -0.00513
 66 O    -0.01837    0.03007    0.07863
 67 O     0.00514    0.00226    0.00155
 68 O     0.00748   -0.01630    0.01081
 69 O     0.00067   -0.00278    0.00247
 70 O    -0.00157    0.03563   -0.00142
 71 O    -0.01403   -0.00095   -0.03741
 72 O     0.00295    0.03133    0.00626

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164136    1.490701   14.199208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446456    3.711297   14.189637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734929    1.491014   14.202237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022290    3.711156   14.196732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303986    4.456169   16.309981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016809    2.239514   16.327308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732151    4.460021   16.273372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449352    2.237864   16.309271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732600    5.943318   14.195521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020837    8.168233   14.201082    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303800    5.938630   14.205491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586201    8.167246   14.201179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591688    6.687589   16.304731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302421    8.919424   16.314451    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016435    6.690871   16.298372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301065    1.488553   14.202962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586454    3.712267   14.194302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160255    4.460354   16.282720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587227    2.235233   16.304913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163639    5.942516   14.195413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448247    8.168375   14.195814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732163    8.915128   16.298663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444880    6.689960   16.301346    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162230    8.916065   16.295762    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180372    1.259264   20.073943    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138105    2.122035   18.987061    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864348    2.119877   20.682548    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852759    4.131620   19.661446    ( 0.0000,  0.0000,  0.0000)
  52 H      3.989576    3.823077   18.571045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664228    3.593425   19.959813    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951757    4.679184   18.859003    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438822    1.271151   20.633292    ( 0.0000,  0.0000,  0.0000)
  56 H      4.420726    2.944862   20.374566    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402644    5.871767   20.718431    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697055    6.579655   20.936925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805560    8.807914   20.054519    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994904    8.863375   19.005680    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624772    7.923843   20.413191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993053    8.574054   18.985196    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629433    5.641009   20.252345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520784    7.194593   20.517761    ( 0.0000,  0.0000,  0.0000)
  65 O      7.335400    2.121798   19.968465    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863142    4.011623   19.555156    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095020    8.760593   19.959539    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869710    2.163214   20.983744    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015438    6.712360   21.055659    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826626    8.862129   19.989723    ( 0.0000,  0.0000,  0.0000)
  71 O      1.177707    4.448660   19.804259    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977770    6.369162   20.832401    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:31  -6.41   +inf  -266.922736    2             
iter:   2  17:51:34  -7.05  -4.46  -266.922688    2             
iter:   3  17:52:37  -7.75  -4.53  -266.922703    2             

Converged after 3 iterations.

Dipole moment: (31.677724, 16.237833, 0.069280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.966803
Potential:     +464.575041
External:        +0.000000
XC:            -122.176361
Entropy (-ST):   -0.552648
Local:          +10.921744
--------------------------
Free energy:   -267.199027
Extrapolated:  -266.922703

Fermi level: -2.26403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50287    0.22898
  0   295     -2.47726    0.22350
  0   296     -2.45070    0.21652
  0   297     -2.30239    0.14868

  1   294     -2.56412    0.23815
  1   295     -2.54584    0.23591
  1   296     -2.50268    0.22895
  1   297     -2.39623    0.19738


No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00093    0.04227
  1 Cu    0.00281    0.00072    0.04170
  2 Cu    0.00065   -0.00155    0.04227
  3 Cu    0.00153    0.00205    0.04370
  4 Cu    0.00541    0.00135   -0.02575
  5 Cu    0.00274    0.01150   -0.01364
  6 Cu   -0.00056   -0.00162   -0.02484
  7 Cu   -0.00082    0.00543   -0.00333
  8 Cu   -0.00070   -0.00284   -0.00031
  9 Cu   -0.00002   -0.00231   -0.00095
 10 Cu   -0.00003   -0.00260   -0.00099
 11 Cu    0.00083   -0.00168   -0.00092
 12 Cu   -0.00071   -0.00469    0.00318
 13 Cu    0.00464   -0.00815   -0.01165
 14 Cu    0.00100   -0.00091   -0.00668
 15 Cu    0.00168   -0.00414   -0.00280
 16 Cu    0.00107    0.00054    0.04421
 17 Cu    0.00257    0.00067    0.03727
 18 Cu    0.00018    0.00246    0.04000
 19 Cu   -0.00138    0.00172    0.04178
 20 Cu   -0.00103   -0.00102   -0.00250
 21 Cu    0.00577    0.01098   -0.00825
 22 Cu   -0.00760    0.01344   -0.01129
 23 Cu    0.00018    0.00113   -0.00193
 24 Cu    0.00061   -0.00159    0.00199
 25 Cu    0.00048   -0.00152    0.00137
 26 Cu    0.00080   -0.00244    0.00194
 27 Cu    0.00072   -0.00461    0.00383
 28 Cu    0.00204   -0.00517    0.00408
 29 Cu    0.00015   -0.00392    0.00406
 30 Cu    0.00038    0.00141    0.04527
 31 Cu   -0.00277    0.00094    0.04200
 32 Cu   -0.00141    0.00544   -0.00013
 33 Cu   -0.00533    0.00123   -0.04015
 34 Cu    0.00318   -0.00343   -0.00246
 35 Cu    0.00046   -0.00196    0.00044
 36 Cu    0.00179   -0.00406    0.00166
 37 Cu    0.00126   -0.00357    0.00389
 38 Cu    0.00030    0.00425    0.03836
 39 Cu   -0.00008    0.00103    0.04472
 40 Cu   -0.00596    0.01181   -0.01440
 41 Cu    0.00695    0.01188   -0.01656
 42 Cu    0.00166    0.01028   -0.02723
 43 Cu    0.00022   -0.00127    0.00127
 44 Cu    0.00014   -0.00133    0.00221
 45 Cu    0.00076   -0.00279    0.00531
 46 Cu    0.00071   -0.00236    0.00418
 47 Cu    0.00085   -0.00347    0.00461
 48 H    -0.01752   -0.00220   -0.00190
 49 H    -0.00697   -0.00286   -0.01110
 50 H     0.00845   -0.00624   -0.03122
 51 H    -0.02494    0.01630    0.03299
 52 H     0.00466    0.05470    0.10171
 53 H    -0.01984    0.00465   -0.02640
 54 H    -0.00149   -0.01707   -0.04672
 55 H    -0.00914   -0.00771   -0.02158
 56 H     0.02371   -0.05095    0.10161
 57 H    -0.00728    0.00676   -0.03392
 58 H    -0.00155    0.00510   -0.00101
 59 H    -0.00272    0.02664    0.00032
 60 H    -0.00295    0.02587   -0.00105
 61 H     0.00452    0.00076   -0.00189
 62 H     0.00433    0.00869    0.00082
 63 H     0.00248    0.04144    0.02528
 64 H    -0.01122    0.04112   -0.01071
 65 O    -0.02205   -0.00204   -0.00920
 66 O    -0.01370    0.03152    0.07719
 67 O     0.00737   -0.00043   -0.00095
 68 O     0.00888   -0.01488    0.00975
 69 O     0.00275   -0.00607    0.00175
 70 O    -0.00144    0.03446   -0.00530
 71 O    -0.01063   -0.00253   -0.04139
 72 O     0.00081   -0.00518   -0.00543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164124    1.490716   14.199237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446443    3.711304   14.189647    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734918    1.491023   14.202267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022276    3.711163   14.196751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303977    4.456170   16.309957    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016794    2.239509   16.327288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732134    4.460026   16.273314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449324    2.237860   16.309229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732581    5.943318   14.195548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020821    8.168234   14.201110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303792    5.938629   14.205522    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586189    8.167251   14.201197    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591656    6.687589   16.304708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302387    8.919451   16.314426    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016426    6.690888   16.298361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301047    1.488568   14.202988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586442    3.712278   14.194324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160214    4.460351   16.282650    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587197    2.235245   16.304883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163632    5.942513   14.195430    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448237    8.168375   14.195840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732158    8.915155   16.298643    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444859    6.689970   16.301326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162204    8.916092   16.295734    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180641    1.259034   20.073922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138369    2.121901   18.987087    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864664    2.119586   20.682493    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853042    4.131611   19.661303    ( 0.0000,  0.0000,  0.0000)
  52 H      3.989966    3.823096   18.570968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664612    3.593276   19.959656    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952101    4.678994   18.858825    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439051    1.270954   20.633239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421049    2.944703   20.374611    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402676    5.871388   20.718127    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696999    6.579121   20.936987    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805565    8.807717   20.054528    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994852    8.863311   19.005710    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624853    7.923242   20.413238    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993022    8.573554   18.985179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629491    5.640887   20.252329    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520785    7.194515   20.517716    ( 0.0000,  0.0000,  0.0000)
  65 O      7.335924    2.121727   19.968476    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863422    4.011626   19.555147    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095152    8.759878   19.959545    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869983    2.162957   20.983634    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015491    6.711715   21.055865    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826645    8.861916   19.989762    ( 0.0000,  0.0000,  0.0000)
  71 O      1.178482    4.448278   19.803960    ( 0.0000,  0.0000,  0.0000)
  72 O      4.977912    6.369221   20.832504    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:53  -5.84   +inf  -266.922993    3             
iter:   2  18:00:56  -6.02  -4.00  -266.922925    3             
iter:   3  18:01:59  -6.84  -4.06  -266.922661    2             
iter:   4  18:03:02  -7.35  -4.74  -266.922640    2             
iter:   5  18:04:05  -7.61  -4.90  -266.922639    2             

Converged after 5 iterations.

Dipole moment: (31.698945, 16.277979, 0.068916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.901463
Potential:     +464.511835
External:        +0.000000
XC:            -122.181913
Entropy (-ST):   -0.552632
Local:          +10.925218
--------------------------
Free energy:   -267.198955
Extrapolated:  -266.922639

Fermi level: -2.26414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50299    0.22899
  0   295     -2.47736    0.22350
  0   296     -2.45080    0.21652
  0   297     -2.30247    0.14867

  1   294     -2.56419    0.23815
  1   295     -2.54591    0.23591
  1   296     -2.50276    0.22894
  1   297     -2.39638    0.19740


No gap

Forces in eV/Ang:
  0 Cu    0.00050   -0.00119    0.04261
  1 Cu    0.00284    0.00058    0.04209
  2 Cu    0.00061   -0.00182    0.04254
  3 Cu    0.00155    0.00193    0.04410
  4 Cu    0.00538    0.00142   -0.02472
  5 Cu    0.00282    0.01132   -0.01261
  6 Cu   -0.00057   -0.00156   -0.02379
  7 Cu   -0.00084    0.00522   -0.00231
  8 Cu   -0.00086   -0.00279   -0.00079
  9 Cu   -0.00022   -0.00232   -0.00166
 10 Cu    0.00002   -0.00267   -0.00173
 11 Cu    0.00091   -0.00178   -0.00165
 12 Cu   -0.00043   -0.00495    0.00197
 13 Cu    0.00491   -0.00823   -0.01316
 14 Cu    0.00084   -0.00113   -0.00791
 15 Cu    0.00132   -0.00410   -0.00449
 16 Cu    0.00106    0.00076    0.04460
 17 Cu    0.00259    0.00083    0.03767
 18 Cu    0.00019    0.00273    0.04047
 19 Cu   -0.00138    0.00187    0.04220
 20 Cu   -0.00107   -0.00108   -0.00157
 21 Cu    0.00571    0.01118   -0.00730
 22 Cu   -0.00752    0.01362   -0.01025
 23 Cu    0.00011    0.00125   -0.00292
 24 Cu    0.00070   -0.00146    0.00132
 25 Cu    0.00057   -0.00139    0.00052
 26 Cu    0.00066   -0.00237    0.00144
 27 Cu    0.00077   -0.00448    0.00216
 28 Cu    0.00233   -0.00495    0.00241
 29 Cu    0.00024   -0.00372    0.00240
 30 Cu    0.00036    0.00123    0.04560
 31 Cu   -0.00283    0.00081    0.04235
 32 Cu   -0.00151    0.00527    0.00088
 33 Cu   -0.00532    0.00139   -0.03903
 34 Cu    0.00322   -0.00353   -0.00300
 35 Cu    0.00051   -0.00204   -0.00023
 36 Cu    0.00155   -0.00425   -0.00002
 37 Cu    0.00124   -0.00366    0.00250
 38 Cu    0.00030    0.00452    0.03883
 39 Cu   -0.00008    0.00116    0.04513
 40 Cu   -0.00594    0.01162   -0.01349
 41 Cu    0.00694    0.01177   -0.01564
 42 Cu    0.00161    0.01047   -0.02623
 43 Cu    0.00015   -0.00121    0.00034
 44 Cu    0.00012   -0.00130    0.00147
 45 Cu    0.00075   -0.00272    0.00325
 46 Cu    0.00049   -0.00232    0.00231
 47 Cu    0.00048   -0.00321    0.00269
 48 H    -0.01782   -0.00169   -0.00182
 49 H    -0.00676   -0.00269   -0.00951
 50 H     0.00763   -0.00526   -0.03102
 51 H    -0.02660    0.01608    0.03318
 52 H     0.00416    0.05535    0.10503
 53 H    -0.01929    0.00542   -0.02606
 54 H    -0.00124   -0.01681   -0.04494
 55 H    -0.01061   -0.00908   -0.02245
 56 H     0.02343   -0.05051    0.10083
 57 H    -0.00698    0.00611   -0.03308
 58 H    -0.00240    0.00551   -0.00151
 59 H    -0.00235    0.02665    0.00069
 60 H    -0.00244    0.02585   -0.00081
 61 H     0.00324    0.00040   -0.00149
 62 H     0.00414    0.00886    0.00112
 63 H     0.00785    0.04926    0.03376
 64 H    -0.01187    0.04156   -0.01177
 65 O    -0.02643   -0.00436   -0.01073
 66 O    -0.00880    0.02723    0.07043
 67 O     0.00289    0.00517   -0.00217
 68 O     0.01368   -0.01164    0.01057
 69 O     0.00774   -0.00517   -0.00183
 70 O    -0.00078    0.03762   -0.00753
 71 O    -0.02013    0.00529   -0.04097
 72 O    -0.00562   -0.05203   -0.02332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164109    1.490731   14.199262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446427    3.711308   14.189652    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734903    1.491033   14.202294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022261    3.711167   14.196765    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303960    4.456168   16.309936    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016775    2.239505   16.327269    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732114    4.460030   16.273254    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449291    2.237855   16.309179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732558    5.943321   14.195572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020802    8.168236   14.201136    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303780    5.938630   14.205549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586175    8.167258   14.201213    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591620    6.687594   16.304683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302349    8.919481   16.314399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016413    6.690909   16.298350    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301028    1.488584   14.203010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586427    3.712287   14.194340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160167    4.460348   16.282569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587160    2.235255   16.304850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163621    5.942515   14.195442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448223    8.168377   14.195865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732148    8.915185   16.298620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444832    6.689983   16.301303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162172    8.916122   16.295701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180985    1.258748   20.073899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138716    2.121732   18.987149    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865039    2.119232   20.682426    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853360    4.131592   19.661132    ( 0.0000,  0.0000,  0.0000)
  52 H      3.990452    3.823138   18.570945    ( 0.0000,  0.0000,  0.0000)
  53 H      0.665114    3.593076   19.959462    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952558    4.678745   18.858629    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439319    1.270687   20.633160    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421465    2.944482   20.374673    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402707    5.870910   20.717765    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696909    6.578452   20.937063    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805570    8.807462   20.054554    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994795    8.863229   19.005769    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624938    7.922480   20.413298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992984    8.572915   18.985183    ( 0.0000,  0.0000,  0.0000)
  63 H      4.629725    5.641047   20.252576    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520682    7.194622   20.517587    ( 0.0000,  0.0000,  0.0000)
  65 O      7.336542    2.121628   19.968451    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863850    4.011621   19.555090    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095308    8.759010   19.959524    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870364    2.162675   20.983494    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015490    6.710894   21.056075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826673    8.861681   19.989754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.179395    4.447863   19.803561    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978033    6.368586   20.832399    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:15  -6.00   +inf  -266.922697    2             
iter:   2  18:10:18  -6.38  -4.16  -266.922756    2             
iter:   3  18:11:21  -7.30  -4.19  -266.922632    2             
iter:   4  18:12:24  -6.73  -4.70  -266.922615    2             
iter:   5  18:13:27  -7.66  -4.76  -266.922608    2             

Converged after 5 iterations.

Dipole moment: (31.719690, 16.324867, 0.069322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.862174
Potential:     +464.476394
External:        +0.000000
XC:            -122.188723
Entropy (-ST):   -0.552642
Local:          +10.928217
--------------------------
Free energy:   -267.198929
Extrapolated:  -266.922608

Fermi level: -2.26395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50279    0.22898
  0   295     -2.47717    0.22350
  0   296     -2.45060    0.21651
  0   297     -2.30227    0.14866

  1   294     -2.56400    0.23815
  1   295     -2.54572    0.23591
  1   296     -2.50256    0.22894
  1   297     -2.39616    0.19739


No gap

Forces in eV/Ang:
  0 Cu    0.00047   -0.00123    0.04188
  1 Cu    0.00268    0.00080    0.04161
  2 Cu    0.00073   -0.00187    0.04180
  3 Cu    0.00161    0.00214    0.04335
  4 Cu    0.00539    0.00175   -0.02499
  5 Cu    0.00284    0.01146   -0.01269
  6 Cu   -0.00055   -0.00108   -0.02398
  7 Cu   -0.00085    0.00523   -0.00237
  8 Cu   -0.00093   -0.00262   -0.00111
  9 Cu   -0.00018   -0.00236   -0.00189
 10 Cu   -0.00001   -0.00241   -0.00200
 11 Cu    0.00093   -0.00172   -0.00198
 12 Cu   -0.00057   -0.00512    0.00090
 13 Cu    0.00492   -0.00807   -0.01378
 14 Cu    0.00082   -0.00134   -0.00904
 15 Cu    0.00147   -0.00394   -0.00513
 16 Cu    0.00109    0.00085    0.04429
 17 Cu    0.00262    0.00055    0.03713
 18 Cu    0.00009    0.00274    0.04004
 19 Cu   -0.00142    0.00166    0.04175
 20 Cu   -0.00117   -0.00136   -0.00160
 21 Cu    0.00584    0.01101   -0.00755
 22 Cu   -0.00767    0.01339   -0.01051
 23 Cu    0.00017    0.00120   -0.00325
 24 Cu    0.00086   -0.00161    0.00102
 25 Cu    0.00057   -0.00143    0.00009
 26 Cu    0.00058   -0.00247    0.00136
 27 Cu    0.00088   -0.00426    0.00126
 28 Cu    0.00261   -0.00500    0.00200
 29 Cu    0.00029   -0.00368    0.00120
 30 Cu    0.00028    0.00116    0.04479
 31 Cu   -0.00272    0.00108    0.04188
 32 Cu   -0.00154    0.00539    0.00088
 33 Cu   -0.00539    0.00176   -0.03921
 34 Cu    0.00334   -0.00342   -0.00329
 35 Cu    0.00045   -0.00209   -0.00076
 36 Cu    0.00170   -0.00422   -0.00121
 37 Cu    0.00111   -0.00375    0.00173
 38 Cu    0.00037    0.00458    0.03836
 39 Cu   -0.00007    0.00091    0.04440
 40 Cu   -0.00595    0.01138   -0.01364
 41 Cu    0.00702    0.01155   -0.01577
 42 Cu    0.00161    0.01026   -0.02656
 43 Cu    0.00008   -0.00113    0.00007
 44 Cu    0.00006   -0.00142    0.00122
 45 Cu    0.00074   -0.00270    0.00251
 46 Cu    0.00034   -0.00235    0.00127
 47 Cu    0.00023   -0.00331    0.00195
 48 H    -0.01806   -0.00072   -0.00204
 49 H    -0.00656   -0.00280   -0.01104
 50 H     0.00800   -0.00474   -0.03124
 51 H    -0.02403    0.01506    0.03258
 52 H     0.00435    0.05500    0.10499
 53 H    -0.01731    0.00645   -0.02636
 54 H    -0.00095   -0.01626   -0.04718
 55 H    -0.01075   -0.00884   -0.02265
 56 H     0.02280   -0.04919    0.09883
 57 H    -0.00582    0.00329   -0.03331
 58 H     0.00004    0.00542   -0.00148
 59 H    -0.00217    0.02615    0.00088
 60 H    -0.00145    0.02565   -0.00424
 61 H     0.00272   -0.00003   -0.00150
 62 H     0.00390    0.00791   -0.00049
 63 H    -0.00310    0.02387    0.01454
 64 H     0.00143    0.01747   -0.00296
 65 O    -0.02652   -0.00693   -0.00902
 66 O    -0.01048    0.02339    0.06842
 67 O     0.00101    0.00755   -0.00021
 68 O     0.01597   -0.01320    0.01204
 69 O     0.00569   -0.00173   -0.00307
 70 O     0.00021    0.03732   -0.00327
 71 O    -0.02377    0.00600   -0.03770
 72 O    -0.00958   -0.01330   -0.01691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164087    1.490749   14.199279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446406    3.711309   14.189645    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734883    1.491046   14.202313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022244    3.711172   14.196770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303933    4.456162   16.309906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016751    2.239506   16.327241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732091    4.460028   16.273179    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449253    2.237851   16.309111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732533    5.943329   14.195586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020784    8.168237   14.201154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303767    5.938633   14.205566    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586157    8.167267   14.201227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591580    6.687606   16.304643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302313    8.919513   16.314363    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016395    6.690933   16.298325    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301009    1.488600   14.203022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586406    3.712292   14.194340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160115    4.460345   16.282460    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587114    2.235263   16.304805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163606    5.942522   14.195444    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448203    8.168381   14.195886    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732132    8.915218   16.298585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444797    6.690001   16.301263    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162127    8.916154   16.295653    ( 0.0000,  0.0000,  0.0000)
  48 H      0.181415    1.258400   20.073867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139170    2.121516   18.987239    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865493    2.118803   20.682336    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853751    4.131549   19.660922    ( 0.0000,  0.0000,  0.0000)
  52 H      3.991064    3.823211   18.571006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.665786    3.592825   19.959215    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953163    4.678426   18.858378    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439635    1.270330   20.633044    ( 0.0000,  0.0000,  0.0000)
  56 H      4.421997    2.944191   20.374748    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402751    5.870273   20.717321    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696805    6.577611   20.937159    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805580    8.807130   20.054605    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994743    8.863123   19.005824    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625022    7.921508   20.413374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992933    8.572090   18.985194    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630049    5.641264   20.252929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520605    7.194680   20.517454    ( 0.0000,  0.0000,  0.0000)
  65 O      7.337274    2.121461   19.968399    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864446    4.011563   19.554957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095472    8.757978   19.959494    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870912    2.162340   20.983336    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015444    6.709887   21.056277    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826724    8.861418   19.989739    ( 0.0000,  0.0000,  0.0000)
  71 O      1.180439    4.447415   19.803070    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978079    6.367529   20.832106    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:37  -5.61   +inf  -266.922732    3             
iter:   2  18:19:40  -6.96  -4.29  -266.922596    2             
iter:   3  18:20:43  -6.76  -4.47  -266.922562    2             
iter:   4  18:21:46  -6.08  -4.43  -266.922518    2             
iter:   5  18:22:49  -6.81  -4.51  -266.922486    2             
iter:   6  18:23:52  -7.51  -4.81  -266.922480    2             

Converged after 6 iterations.

Dipole moment: (31.741532, 16.380486, 0.070164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.824215
Potential:     +464.446586
External:        +0.000000
XC:            -122.198424
Entropy (-ST):   -0.552653
Local:          +10.929899
--------------------------
Free energy:   -267.198807
Extrapolated:  -266.922480

Fermi level: -2.26314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50202    0.22899
  0   295     -2.47636    0.22350
  0   296     -2.44979    0.21651
  0   297     -2.30145    0.14865

  1   294     -2.56316    0.23815
  1   295     -2.54488    0.23590
  1   296     -2.50174    0.22894
  1   297     -2.39541    0.19741


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00030    0.04337
  1 Cu    0.00292    0.00064    0.04260
  2 Cu    0.00054   -0.00094    0.04319
  3 Cu    0.00173    0.00200    0.04463
  4 Cu    0.00570    0.00126   -0.02561
  5 Cu    0.00311    0.01174   -0.01341
  6 Cu   -0.00100   -0.00168   -0.02484
  7 Cu   -0.00096    0.00568   -0.00313
  8 Cu   -0.00063   -0.00285   -0.00275
  9 Cu    0.00047   -0.00176   -0.00300
 10 Cu    0.00035   -0.00260   -0.00349
 11 Cu    0.00073   -0.00114   -0.00289
 12 Cu   -0.00067   -0.00409   -0.00034
 13 Cu    0.00464   -0.00825   -0.01448
 14 Cu    0.00083   -0.00024   -0.01107
 15 Cu    0.00194   -0.00406   -0.00547
 16 Cu    0.00087   -0.00017    0.04524
 17 Cu    0.00236    0.00077    0.03838
 18 Cu    0.00043    0.00184    0.04120
 19 Cu   -0.00134    0.00179    0.04302
 20 Cu   -0.00146   -0.00093   -0.00183
 21 Cu    0.00561    0.01075   -0.00744
 22 Cu   -0.00790    0.01322   -0.01070
 23 Cu    0.00061    0.00124   -0.00361
 24 Cu    0.00045   -0.00199    0.00019
 25 Cu   -0.00011   -0.00149   -0.00022
 26 Cu    0.00036   -0.00291    0.00030
 27 Cu    0.00061   -0.00456    0.00117
 28 Cu    0.00190   -0.00598    0.00251
 29 Cu    0.00006   -0.00356    0.00057
 30 Cu    0.00022    0.00209    0.04621
 31 Cu   -0.00307    0.00082    0.04272
 32 Cu   -0.00175    0.00573   -0.00014
 33 Cu   -0.00529    0.00115   -0.04017
 34 Cu    0.00263   -0.00347   -0.00490
 35 Cu   -0.00005   -0.00146   -0.00185
 36 Cu    0.00170   -0.00322   -0.00201
 37 Cu    0.00089   -0.00355    0.00151
 38 Cu    0.00025    0.00364    0.03939
 39 Cu    0.00009    0.00110    0.04599
 40 Cu   -0.00585    0.01187   -0.01387
 41 Cu    0.00718    0.01194   -0.01572
 42 Cu    0.00203    0.01007   -0.02658
 43 Cu    0.00030   -0.00112   -0.00047
 44 Cu    0.00065   -0.00175    0.00030
 45 Cu    0.00089   -0.00361    0.00292
 46 Cu    0.00079   -0.00237    0.00073
 47 Cu    0.00074   -0.00424    0.00258
 48 H    -0.01834   -0.00026   -0.00223
 49 H    -0.00708   -0.00305   -0.01477
 50 H     0.01039   -0.00419   -0.03214
 51 H    -0.01798    0.01349    0.03166
 52 H     0.00490    0.05308    0.09888
 53 H    -0.01603    0.00793   -0.02645
 54 H    -0.00195   -0.01479   -0.05148
 55 H    -0.01012   -0.00697   -0.02209
 56 H     0.02196   -0.04734    0.09613
 57 H    -0.00433    0.00028   -0.03370
 58 H     0.00497    0.00625   -0.00151
 59 H    -0.00135    0.02604    0.00084
 60 H    -0.00048    0.02554   -0.00832
 61 H     0.00239    0.00110   -0.00181
 62 H     0.00361    0.00766   -0.00271
 63 H    -0.02451   -0.01973   -0.02157
 64 H     0.01913   -0.01377    0.00926
 65 O    -0.02763   -0.01019   -0.00238
 66 O    -0.02014    0.02163    0.07664
 67 O    -0.00397    0.01178    0.00453
 68 O     0.01393   -0.01846    0.01471
 69 O    -0.00047    0.00427   -0.00502
 70 O    -0.00031    0.03933    0.00311
 71 O    -0.03274    0.00885   -0.02864
 72 O    -0.00815    0.08520    0.01165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164063    1.490766   14.199264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446390    3.711314   14.189612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734863    1.491060   14.202305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022223    3.711183   14.196751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303893    4.456166   16.309848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016717    2.239509   16.327196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732063    4.460035   16.273060    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449217    2.237847   16.309019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732510    5.943341   14.195585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020758    8.168233   14.201153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303740    5.938638   14.205568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586130    8.167271   14.201221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591530    6.687623   16.304585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302267    8.919536   16.314323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016369    6.690964   16.298276    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300980    1.488616   14.203003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586373    3.712303   14.194307    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160056    4.460356   16.282308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587052    2.235272   16.304742    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163590    5.942537   14.195428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448185    8.168381   14.195889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732110    8.915244   16.298543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444757    6.690023   16.301195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162076    8.916175   16.295594    ( 0.0000,  0.0000,  0.0000)
  48 H      0.181947    1.257988   20.073825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139743    2.121243   18.987310    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866073    2.118293   20.682213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854323    4.131452   19.660649    ( 0.0000,  0.0000,  0.0000)
  52 H      3.991836    3.823286   18.571059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.666682    3.592532   19.958908    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953929    4.678047   18.858011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440018    1.269897   20.632897    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422649    2.943852   20.374784    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402832    5.869406   20.716782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696754    6.576576   20.937276    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805606    8.806701   20.054683    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994709    8.862981   19.005819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625101    7.920306   20.413465    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992863    8.571041   18.985183    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630186    5.640938   20.252906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520805    7.194242   20.517487    ( 0.0000,  0.0000,  0.0000)
  65 O      7.338130    2.121170   19.968410    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865112    4.011414   19.554837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095579    8.756810   19.959519    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871626    2.161870   20.983194    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015433    6.708745   21.056441    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826794    8.861142   19.989803    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181519    4.446964   19.802601    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978058    6.367338   20.831990    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:59  -5.70   +inf  -266.922814    3             
iter:   2  18:29:02  -6.09  -3.96  -266.922553    2             
iter:   3  18:30:05  -6.84  -4.12  -266.922476    2             
iter:   4  18:31:08  -6.45  -4.44  -266.922415    3             
iter:   5  18:32:11  -7.58  -4.70  -266.922394    2             

Converged after 5 iterations.

Dipole moment: (31.770848, 16.440959, 0.070179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -619.731512
Potential:     +464.369353
External:        +0.000000
XC:            -122.210450
Entropy (-ST):   -0.552657
Local:          +10.926542
--------------------------
Free energy:   -267.198723
Extrapolated:  -266.922394

Fermi level: -2.26354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50239    0.22899
  0   295     -2.47674    0.22349
  0   296     -2.45014    0.21650
  0   297     -2.30183    0.14864

  1   294     -2.56354    0.23814
  1   295     -2.54533    0.23591
  1   296     -2.50211    0.22893
  1   297     -2.39564    0.19734


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00087    0.04194
  1 Cu    0.00291    0.00062    0.04139
  2 Cu    0.00055   -0.00153    0.04176
  3 Cu    0.00157    0.00197    0.04326
  4 Cu    0.00551    0.00141   -0.02612
  5 Cu    0.00287    0.01150   -0.01387
  6 Cu   -0.00075   -0.00155   -0.02530
  7 Cu   -0.00090    0.00540   -0.00360
  8 Cu   -0.00072   -0.00293   -0.00242
  9 Cu    0.00003   -0.00209   -0.00302
 10 Cu    0.00018   -0.00276   -0.00330
 11 Cu    0.00097   -0.00163   -0.00295
 12 Cu   -0.00051   -0.00457    0.00065
 13 Cu    0.00497   -0.00816   -0.01463
 14 Cu    0.00091   -0.00061   -0.00933
 15 Cu    0.00150   -0.00402   -0.00546
 16 Cu    0.00103    0.00044    0.04385
 17 Cu    0.00252    0.00076    0.03690
 18 Cu    0.00027    0.00244    0.03976
 19 Cu   -0.00133    0.00178    0.04149
 20 Cu   -0.00122   -0.00104   -0.00262
 21 Cu    0.00567    0.01106   -0.00838
 22 Cu   -0.00772    0.01348   -0.01143
 23 Cu    0.00033    0.00130   -0.00428
 24 Cu    0.00073   -0.00154   -0.00004
 25 Cu    0.00049   -0.00143   -0.00074
 26 Cu    0.00065   -0.00255    0.00008
 27 Cu    0.00106   -0.00457    0.00103
 28 Cu    0.00244   -0.00549    0.00135
 29 Cu    0.00007   -0.00406    0.00098
 30 Cu    0.00037    0.00149    0.04478
 31 Cu   -0.00293    0.00082    0.04157
 32 Cu   -0.00161    0.00545   -0.00056
 33 Cu   -0.00539    0.00136   -0.04055
 34 Cu    0.00315   -0.00371   -0.00456
 35 Cu    0.00043   -0.00188   -0.00175
 36 Cu    0.00188   -0.00385   -0.00078
 37 Cu    0.00142   -0.00350    0.00156
 38 Cu    0.00024    0.00421    0.03805
 39 Cu   -0.00006    0.00111    0.04442
 40 Cu   -0.00594    0.01169   -0.01467
 41 Cu    0.00696    0.01182   -0.01666
 42 Cu    0.00172    0.01038   -0.02740
 43 Cu    0.00019   -0.00112   -0.00097
 44 Cu    0.00032   -0.00132   -0.00002
 45 Cu    0.00056   -0.00336    0.00219
 46 Cu    0.00069   -0.00235    0.00133
 47 Cu    0.00090   -0.00386    0.00217
 48 H    -0.01600   -0.00132   -0.00248
 49 H    -0.00402   -0.00370   -0.01463
 50 H     0.01355   -0.00504   -0.03278
 51 H    -0.01656    0.01312    0.03151
 52 H     0.00891    0.05224    0.09272
 53 H    -0.01155    0.00517   -0.02753
 54 H     0.00238   -0.01689   -0.05356
 55 H    -0.00720   -0.00590   -0.02146
 56 H     0.02525   -0.04898    0.09666
 57 H    -0.00565   -0.00108   -0.03364
 58 H     0.00639    0.00245   -0.00060
 59 H    -0.00079    0.02357    0.00126
 60 H    -0.00082    0.02445   -0.00649
 61 H     0.00417   -0.00078   -0.00304
 62 H     0.00442    0.00318   -0.00047
 63 H    -0.02486   -0.02053   -0.02250
 64 H     0.01382   -0.00561    0.00527
 65 O    -0.01849   -0.00543   -0.00965
 66 O    -0.01641    0.02729    0.08029
 67 O     0.00832   -0.00311    0.00051
 68 O     0.01368   -0.01482    0.01186
 69 O    -0.00549   -0.00526   -0.00215
 70 O    -0.00260    0.03527    0.00179
 71 O    -0.00958   -0.00667   -0.03284
 72 O    -0.00313    0.08386    0.01448

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164032    1.490780   14.199214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446372    3.711317   14.189544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734839    1.491071   14.202263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022200    3.711193   14.196700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303838    4.456169   16.309775    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016680    2.239512   16.327120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732034    4.460046   16.272912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449174    2.237839   16.308894    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732486    5.943361   14.195552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020730    8.168228   14.201126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303708    5.938646   14.205542    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586099    8.167274   14.201191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591479    6.687642   16.304504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302220    8.919551   16.314262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016334    6.690990   16.298206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300949    1.488627   14.202949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586332    3.712312   14.194236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159994    4.460371   16.282124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586983    2.235278   16.304662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163569    5.942559   14.195380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448164    8.168384   14.195866    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732076    8.915261   16.298480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444712    6.690049   16.301106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162020    8.916186   16.295517    ( 0.0000,  0.0000,  0.0000)
  48 H      0.182620    1.257482   20.073765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.140499    2.120890   18.987350    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866861    2.117669   20.682018    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855119    4.131296   19.660325    ( 0.0000,  0.0000,  0.0000)
  52 H      3.992871    3.823391   18.571079    ( 0.0000,  0.0000,  0.0000)
  53 H      0.667898    3.592150   19.958493    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954955    4.677551   18.857436    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440522    1.269384   20.632704    ( 0.0000,  0.0000,  0.0000)
  56 H      4.423518    2.943391   20.374860    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402929    5.868246   20.716106    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696791    6.575256   20.937433    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805661    8.806139   20.054801    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994691    8.862800   19.005768    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625205    7.918806   20.413551    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992787    8.569665   18.985183    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630082    5.639955   20.252416    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521251    7.193352   20.517653    ( 0.0000,  0.0000,  0.0000)
  65 O      7.339259    2.120809   19.968367    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865910    4.011270   19.554855    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095822    8.755244   19.959543    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872537    2.161290   20.983041    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015545    6.707286   21.056606    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826848    8.860813   19.989938    ( 0.0000,  0.0000,  0.0000)
  71 O      1.183006    4.446256   19.802065    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978037    6.368186   20.832133    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:21  -5.31   +inf  -266.924021    2             
iter:   2  18:38:24  -5.29  -3.61  -266.923165    2             
iter:   3  18:39:27  -6.19  -3.71  -266.922379    2             
iter:   4  18:40:30  -6.20  -4.40  -266.922309    2             
iter:   5  18:41:33  -6.98  -4.55  -266.922287    2             
iter:   6  18:42:36  -7.30  -4.53  -266.922288    2             
