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

User:   hhkri@x059.nifl.fysik.dtu.dk
Date:   Wed Aug 25 08:55:57 2021
Arch:   x86_64
Pid:    4876
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  48

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.82 MiB
  Calculator: 768.76 MiB
    Density: 33.21 MiB
      Arrays: 12.00 MiB
      Localized functions: 16.60 MiB
      Mixer: 4.61 MiB
    Hamiltonian: 8.29 MiB
      Arrays: 7.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.45 MiB
    Wavefunctions: 727.26 MiB
      Arrays psit_nG: 342.86 MiB
      Eigensolver: 367.41 MiB
      Projections: 0.96 MiB
      Projectors: 1.83 MiB
      PW-descriptor: 14.20 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |   O|                  |  
 |    HH O       O    H  |  
 |    | H       H        |  
 |    O   H  OO          |  
 |  H H      H   H  O    |  
 |H   |  CuH   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     1.166107    1.480711   14.199918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450061    3.702157   14.198070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736718    1.480884   14.204073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022297    3.702011   14.203864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306913    4.437835   16.318443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022877    2.217944   16.327696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735851    4.441697   16.301158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452063    2.218342   16.313986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734588    5.930801   14.202147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022607    8.156132   14.204401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305679    5.928153   14.208848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588273    8.156506   14.203071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594934    6.669515   16.308733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306612    8.900500   16.317283    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019211    6.670237   16.308004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304195    1.478565   14.203305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589219    3.703727   14.199329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165573    4.442144   16.298207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591563    2.217918   16.309968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165642    5.931096   14.200279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450771    8.155772   14.198449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735421    8.897400   16.302101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448970    6.670300   16.310679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166029    8.897667   16.297475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163457    1.291205   20.036514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099930    2.166469   18.959164    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898078    2.114386   20.656104    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823764    4.282979   20.014831    ( 0.0000,  0.0000,  0.0000)
  52 H      2.932328    5.101677   17.778437    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593084    3.599964   20.044219    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007578    4.634281   18.940882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429308    1.287136   20.606900    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464554    2.983040   20.628963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505766    5.941385   20.692435    ( 0.0000,  0.0000,  0.0000)
  58 H      6.860506    6.729743   20.959227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794779    8.957695   20.026877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991445    9.037160   18.978002    ( 0.0000,  0.0000,  0.0000)
  61 H      0.712772    7.999709   20.390257    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027347    8.692035   18.952051    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672871    5.807754   20.507337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639024    7.389307   20.512172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292794    2.143863   19.943147    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843136    4.244748   19.957420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.119569    8.878573   19.928964    ( 0.0000,  0.0000,  0.0000)
  68 O      4.923552    2.130233   21.042032    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156390    6.804782   21.056197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821442    9.002584   19.963022    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124860    4.449755   19.916686    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154669    6.608971   20.847026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:02  +0.56   +inf  -314.571416    2             
iter:   2  08:57:20  -1.45  -1.13  -301.695186    37            
iter:   3  08:57:38  -0.62  -1.17  -379.192066    38            
iter:   4  08:57:56  -0.38  -1.03  -324.628871    36            
iter:   5  08:58:14  -1.87  -1.37  -288.654439    4             
iter:   6  08:58:31  -2.43  -1.52  -281.389714    4             
iter:   7  08:58:49  -1.85  -1.59  -269.989145    4             
iter:   8  08:59:07  -2.55  -1.66  -268.610610    4             
iter:   9  08:59:25  -2.77  -1.68  -267.790961    4             
iter:  10  08:59:43  -1.35  -1.75  -267.246241    35            
iter:  11  09:00:00  -2.26  -1.97  -268.059940    4             
iter:  12  09:00:18  -2.39  -1.92  -265.924718    4             
iter:  13  09:00:36  -1.82  -1.98  -265.630478    35            
iter:  14  09:00:54  -2.90  -2.03  -265.467916    4             
iter:  15  09:01:12  -3.55  -2.06  -265.271030    4             
iter:  16  09:01:29  -2.55  -2.11  -264.846831    3             
iter:  17  09:01:47  -3.09  -2.29  -264.826029    4             
iter:  18  09:02:05  -3.72  -2.69  -264.856256    3             
iter:  19  09:02:23  -4.07  -2.61  -264.784481    3             
iter:  20  09:02:41  -3.70  -2.90  -264.767879    4             
iter:  21  09:02:58  -4.59  -2.85  -264.759119    3             
iter:  22  09:03:16  -4.79  -3.04  -264.754603    3             
iter:  23  09:03:34  -4.71  -3.13  -264.756403    3             
iter:  24  09:03:52  -4.71  -3.20  -264.755575    3             
iter:  25  09:04:10  -5.32  -3.43  -264.754943    3             
iter:  26  09:04:27  -5.80  -3.60  -264.755084    3             
iter:  27  09:04:45  -6.14  -3.87  -264.754081    2             
iter:  28  09:05:03  -7.14  -3.93  -264.754255    2             
iter:  29  09:05:21  -6.46  -4.00  -264.754368    3             
iter:  30  09:05:39  -6.88  -4.12  -264.754540    3             
iter:  31  09:05:56  -7.04  -4.20  -264.754573    2             
iter:  32  09:06:14  -7.19  -4.26  -264.754509    2             
iter:  33  09:06:32  -7.54  -4.38  -264.754503    2             

Converged after 33 iterations.

Dipole moment: (21.188678, -6.395097, -0.729361) |e|*Ang

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

Kinetic:       -621.348980
Potential:     +466.647573
External:        +0.000000
XC:            -120.725422
Entropy (-ST):   -0.587521
Local:          +10.966086
--------------------------
Free energy:   -265.048263
Extrapolated:  -264.754503

Fermi level: -2.93166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.20148    0.23423
  0   295     -3.11772    0.21634
  0   296     -3.04019    0.18688
  0   297     -2.96481    0.14553

  1   294     -3.27386    0.24210
  1   295     -3.21172    0.23568
  1   296     -3.15100    0.22491
  1   297     -3.04788    0.19043


No gap

Forces in eV/Ang:
  0 Cu    0.01041   -0.00385    0.04143
  1 Cu    0.01140   -0.00524    0.03980
  2 Cu   -0.01471   -0.00091    0.04077
  3 Cu   -0.00753    0.00511    0.04713
  4 Cu    0.01050   -0.00525   -0.04410
  5 Cu    0.00315   -0.00091    0.01541
  6 Cu   -0.01094   -0.00029    0.03522
  7 Cu   -0.00136   -0.00225    0.02525
  8 Cu   -0.00728    0.02323    0.01178
  9 Cu    0.01162   -0.02465   -0.04793
 10 Cu   -0.00116    0.03806    0.03435
 11 Cu   -0.08649    0.03857    0.11711
 12 Cu    0.08990    0.00376   -0.10317
 13 Cu    0.02331   -0.05842   -0.10288
 14 Cu   -0.30598    0.27139    0.83543
 15 Cu   -0.01781   -0.11523   -0.07842
 16 Cu    0.00036   -0.00598    0.03189
 17 Cu    0.00575    0.01625    0.03170
 18 Cu    0.00328   -0.00282    0.04907
 19 Cu   -0.00016    0.01004    0.04790
 20 Cu   -0.00043   -0.00647    0.02204
 21 Cu    0.01452   -0.00236   -0.01864
 22 Cu   -0.01146    0.01214    0.00002
 23 Cu    0.03804    0.00147   -0.08665
 24 Cu   -0.01308   -0.01795    0.03464
 25 Cu   -0.03188   -0.00518    0.04231
 26 Cu    0.01117    0.00374    0.01601
 27 Cu   -0.07146    0.04313   -0.06438
 28 Cu    0.00309    0.00200   -0.03478
 29 Cu    0.07401    0.05229   -0.02307
 30 Cu    0.00590    0.00686    0.05667
 31 Cu   -0.00273   -0.00781    0.04312
 32 Cu    0.00323   -0.00520    0.01802
 33 Cu    0.00424   -0.00435   -0.03817
 34 Cu    0.00989   -0.03018    0.00217
 35 Cu    0.06961    0.02295    0.06463
 36 Cu    0.13924    0.05100    0.19132
 37 Cu    0.00199   -0.01464   -0.08554
 38 Cu   -0.00246   -0.00571    0.05387
 39 Cu   -0.00386    0.00795    0.05039
 40 Cu   -0.00616    0.00418   -0.02577
 41 Cu    0.01004    0.00310   -0.02670
 42 Cu   -0.00103   -0.00197   -0.01514
 43 Cu   -0.00475    0.00591   -0.03525
 44 Cu    0.00266   -0.06232    0.07547
 45 Cu   -0.00124    0.01986   -0.08621
 46 Cu    0.09928   -0.28405    0.41315
 47 Cu    0.00104   -0.00961   -0.06675
 48 H    -0.02909    0.07930    0.04683
 49 H     0.00308    0.01550    0.33965
 50 H    -0.43400    0.03043    0.21014
 51 H     1.13156   -0.13474    0.07992
 52 H     0.09650   -0.03037   -1.18527
 53 H     0.04950    0.15267    0.05613
 54 H     0.10232   -0.05438    0.38541
 55 H     0.23205    0.45410    0.24542
 56 H    -0.75591    1.25938   -0.59574
 57 H     0.06012   -0.07848    0.02896
 58 H    -0.18626   -0.01132    0.03419
 59 H     0.07707    0.01000    0.05341
 60 H    -0.04638    0.00910    0.30712
 61 H    -0.11008   -0.25507    0.17752
 62 H     0.00083   -0.00753    0.24098
 63 H    -0.40194   -0.74202   -0.24247
 64 H     0.05575   -0.13879    0.11652
 65 O     0.13905   -0.12915   -0.38570
 66 O    -0.15770   -0.10019    0.16614
 67 O     0.04081    0.09324   -0.31440
 68 O     0.51190   -0.94188    0.09273
 69 O     0.12578    0.16538   -0.13285
 70 O    -0.12281   -0.13396   -0.38349
 71 O    -0.67844    0.02613   -0.32241
 72 O     0.29426    0.50042    0.00196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O       HO   H  |  
 |    | H       H        |  
 |    O    H OO          |  
 |   HH      H   H       |  
 |H   |  Cu    Cu   O Cu |  
 |    | H OHu    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     1.165379    1.483034   14.201096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451223    3.699692   14.193277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736602    1.484690   14.207508    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013648    3.705868   14.215575    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315903    4.438211   16.308126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025208    2.212102   16.317408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705253    4.468836   16.384701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450282    2.206819   16.306144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738392    5.930948   14.193482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021299    8.154337   14.207865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302491    5.927635   14.213079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589390    8.156880   14.204672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587788    6.673828   16.302295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306921    8.900700   16.313805    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026612    6.675466   16.305697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305184    1.475547   14.203522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596180    3.706022   14.205792    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179497    4.447244   16.317339    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591762    2.216454   16.301414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165167    5.931687   14.196754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451037    8.149540   14.205996    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735297    8.899386   16.293480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458898    6.641895   16.351994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166133    8.896706   16.290800    ( 0.0000,  0.0000,  0.0000)
  48 H      0.160548    1.299135   20.041197    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100238    2.168019   18.993129    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854678    2.117429   20.677118    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936920    4.269505   20.022823    ( 0.0000,  0.0000,  0.0000)
  52 H      2.941978    5.098640   17.659909    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598034    3.615231   20.049832    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017810    4.628843   18.979423    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452513    1.332546   20.631442    ( 0.0000,  0.0000,  0.0000)
  56 H      4.388963    3.108978   20.569389    ( 0.0000,  0.0000,  0.0000)
  57 H      0.511778    5.933537   20.695331    ( 0.0000,  0.0000,  0.0000)
  58 H      6.841880    6.728611   20.962646    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802486    8.958695   20.032218    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986807    9.038070   19.008714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.701764    7.974202   20.408009    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027430    8.691282   18.976149    ( 0.0000,  0.0000,  0.0000)
  63 H      4.632677    5.733552   20.483090    ( 0.0000,  0.0000,  0.0000)
  64 H      4.644599    7.375428   20.523824    ( 0.0000,  0.0000,  0.0000)
  65 O      7.306699    2.130948   19.904577    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827366    4.234729   19.974034    ( 0.0000,  0.0000,  0.0000)
  67 O      1.123650    8.887897   19.897524    ( 0.0000,  0.0000,  0.0000)
  68 O      4.974742    2.036045   21.051305    ( 0.0000,  0.0000,  0.0000)
  69 O      0.168968    6.821320   21.042912    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809161    8.989188   19.924673    ( 0.0000,  0.0000,  0.0000)
  71 O      1.057016    4.452368   19.884445    ( 0.0000,  0.0000,  0.0000)
  72 O      5.184095    6.659013   20.847222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:07:03  -1.50   +inf  -276.509529    3             
iter:   2  09:07:21  -1.11  -1.55  -284.904293    34            
iter:   3  09:07:39  -1.19  -1.55  -276.374577    36            
iter:   4  09:07:57  -2.20  -1.66  -265.602570    4             
iter:   5  09:08:14  -2.83  -2.25  -265.067545    4             
iter:   6  09:08:32  -2.42  -2.29  -264.604650    29            
iter:   7  09:08:50  -2.72  -2.39  -264.331219    4             
iter:   8  09:09:08  -3.57  -2.33  -264.597020    3             
iter:   9  09:09:26  -3.23  -2.20  -264.088007    4             
iter:  10  09:09:43  -3.58  -2.62  -264.076708    3             
iter:  11  09:10:01  -3.38  -2.70  -264.081797    4             
iter:  12  09:10:19  -4.59  -2.76  -264.064368    3             
iter:  13  09:10:37  -3.93  -2.82  -264.035275    4             
iter:  14  09:10:55  -5.07  -3.06  -264.032610    3             
iter:  15  09:11:13  -4.69  -3.15  -264.034747    3             
iter:  16  09:11:30  -4.33  -3.22  -264.028660    3             
iter:  17  09:11:48  -5.43  -3.40  -264.027377    3             
iter:  18  09:12:06  -6.52  -3.84  -264.027222    2             
iter:  19  09:12:24  -5.63  -3.87  -264.027952    2             
iter:  20  09:12:42  -6.14  -3.82  -264.027328    3             
iter:  21  09:13:00  -6.76  -4.19  -264.027275    3             
iter:  22  09:13:17  -7.54  -4.32  -264.027283    2             

Converged after 22 iterations.

Dipole moment: (21.068533, -6.353368, -0.971726) |e|*Ang

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

Kinetic:       -601.191941
Potential:     +452.674452
External:        +0.000000
XC:            -126.183793
Entropy (-ST):   -0.557812
Local:          +10.952905
--------------------------
Free energy:   -264.306189
Extrapolated:  -264.027283

Fermi level: -3.13074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.40331    0.23463
  0   295     -3.30356    0.21230
  0   296     -3.24578    0.18989
  0   297     -3.15511    0.14016

  1   294     -3.52861    0.24541
  1   295     -3.41063    0.23565
  1   296     -3.35734    0.22651
  1   297     -3.25260    0.19295


No gap

Forces in eV/Ang:
  0 Cu    0.01063   -0.00374    0.03830
  1 Cu    0.00951   -0.00613    0.03825
  2 Cu   -0.01662    0.00018    0.03685
  3 Cu   -0.00789    0.00368    0.04618
  4 Cu    0.02416   -0.00835   -0.03208
  5 Cu    0.00520   -0.00942    0.04234
  6 Cu   -0.01402    0.00718    0.07811
  7 Cu   -0.00373   -0.00389    0.04105
  8 Cu    0.00121   -0.00626   -0.02489
  9 Cu    0.03879    0.02833    0.03944
 10 Cu   -0.00020    0.00496   -0.01798
 11 Cu   -0.08138    0.05109    0.13964
 12 Cu    0.00864   -0.00087   -0.07174
 13 Cu   -0.02057    0.04394   -0.09348
 14 Cu    0.22530   -0.17399   -0.00786
 15 Cu    0.00885   -0.02803   -0.07117
 16 Cu   -0.00115   -0.00524    0.02960
 17 Cu    0.00639    0.01850    0.02926
 18 Cu    0.00387   -0.00397    0.04943
 19 Cu   -0.00046    0.01111    0.04641
 20 Cu   -0.00148   -0.00435    0.04006
 21 Cu    0.02573   -0.01498   -0.01112
 22 Cu   -0.01991    0.00894    0.01250
 23 Cu   -0.00266   -0.03212    0.02363
 24 Cu   -0.00688   -0.00486   -0.00396
 25 Cu   -0.01364   -0.00859   -0.01551
 26 Cu    0.00428   -0.00220   -0.01647
 27 Cu    0.00206    0.01489   -0.05913
 28 Cu    0.00547    0.00551   -0.04767
 29 Cu    0.04727    0.01792   -0.02490
 30 Cu    0.00767    0.00781    0.05397
 31 Cu   -0.00046   -0.01131    0.03872
 32 Cu    0.00348   -0.00448    0.02435
 33 Cu   -0.00614   -0.00856   -0.03542
 34 Cu    0.00115    0.00275   -0.02401
 35 Cu    0.03798    0.02704    0.03729
 36 Cu    0.00354   -0.02193    0.05274
 37 Cu    0.01683    0.00913   -0.09015
 38 Cu   -0.00184   -0.00675    0.05171
 39 Cu   -0.00412    0.01079    0.04858
 40 Cu   -0.00207    0.01295   -0.01633
 41 Cu    0.00732    0.01781   -0.02519
 42 Cu   -0.00342   -0.00251   -0.01635
 43 Cu    0.02241    0.00054    0.02862
 44 Cu    0.00381   -0.07247    0.08065
 45 Cu   -0.01468   -0.03675   -0.08489
 46 Cu    0.03240   -0.05178    0.20016
 47 Cu    0.02094   -0.06892   -0.08003
 48 H     0.26770   -0.37960   -0.17952
 49 H    -0.55175   -0.02720   -2.68886
 50 H     2.01214   -0.28722   -0.91026
 51 H    -5.77228   -0.01302    0.63461
 52 H    -0.29944    0.28640   -0.58245
 53 H    -0.82455   -1.24083    0.03609
 54 H    -0.26427    0.47584   -3.34434
 55 H    -0.53874   -1.62211   -0.86049
 56 H    -0.65126    0.89099   -0.34728
 57 H    -0.05095    0.38577    0.12099
 58 H     0.54571    0.24333    0.03323
 59 H    -0.31706   -0.05562   -0.21447
 60 H     0.35235    0.12122   -2.72175
 61 H     0.11965    0.24952   -0.22261
 62 H    -0.23466   -0.48091   -2.03477
 63 H     1.30596    2.01914    0.95768
 64 H    -0.94777    1.47514   -0.54467
 65 O     0.53635    0.48601    2.69445
 66 O     7.63152   -1.26001    0.43997
 67 O    -0.10614   -0.25124    2.47545
 68 O    -2.16579    3.41517    1.72627
 69 O    -0.49151   -0.32025   -0.25055
 70 O    -0.28669   -0.43406    2.72280
 71 O     0.99648    0.90613    3.27899
 72 O    -0.55166   -4.21001   -0.59316

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   |  CuH   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     1.165896    1.481385   14.200260    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450398    3.701442   14.196680    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736684    1.481988   14.205069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019788    3.703130   14.207261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309521    4.437944   16.315450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023553    2.216249   16.324712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726975    4.449569   16.325392    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451546    2.214999   16.311711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735692    5.930844   14.199633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022228    8.155611   14.205406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304754    5.928003   14.210075    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588597    8.156615   14.203535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592861    6.670766   16.306865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306702    8.900558   16.316274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021358    6.671754   16.307335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304482    1.477689   14.203368    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591238    3.704393   14.201204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169612    4.443623   16.303757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591621    2.217493   16.307487    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165504    5.931267   14.199256    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450848    8.153964   14.200638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735385    8.897976   16.299600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451850    6.662061   16.322664    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166059    8.897388   16.295539    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162613    1.293505   20.037873    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100019    2.166919   18.969016    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885489    2.115269   20.662200    ( 0.0000,  0.0000,  0.0000)
  51 H      2.856588    4.279071   20.017149    ( 0.0000,  0.0000,  0.0000)
  52 H      2.935127    5.100796   17.744055    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594520    3.604392   20.045847    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010546    4.632704   18.952062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436039    1.300308   20.614019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.442627    3.019572   20.611682    ( 0.0000,  0.0000,  0.0000)
  57 H      0.507510    5.939108   20.693275    ( 0.0000,  0.0000,  0.0000)
  58 H      6.855103    6.729415   20.960219    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797014    8.957985   20.028426    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990100    9.037424   18.986911    ( 0.0000,  0.0000,  0.0000)
  61 H      0.709579    7.992310   20.395406    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027371    8.691816   18.959041    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661212    5.786230   20.500303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640641    7.385281   20.515552    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296827    2.140117   19.931959    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838562    4.241842   19.962239    ( 0.0000,  0.0000,  0.0000)
  67 O      1.120753    8.881278   19.919844    ( 0.0000,  0.0000,  0.0000)
  68 O      4.938401    2.102911   21.044722    ( 0.0000,  0.0000,  0.0000)
  69 O      0.160038    6.809579   21.052343    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817880    8.998698   19.951898    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105180    4.450513   19.907334    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163205    6.623487   20.847083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:13:48  -1.48   +inf  -274.553108    36            
iter:   2  09:14:06  -1.51  -1.71  -271.677280    35            
iter:   3  09:14:24  -2.17  -1.80  -265.902542    4             
iter:   4  09:14:42  -2.75  -2.19  -265.143068    35            
iter:   5  09:15:00  -3.48  -2.48  -265.067756    3             
iter:   6  09:15:18  -4.19  -2.53  -265.160106    3             
iter:   7  09:15:35  -3.23  -2.41  -265.182888    4             
iter:   8  09:15:53  -3.67  -2.38  -264.926654    3             
iter:   9  09:16:11  -4.50  -2.84  -264.923522    3             
iter:  10  09:16:29  -4.12  -2.90  -264.944716    3             
iter:  11  09:16:47  -4.58  -2.91  -264.931029    3             
iter:  12  09:17:04  -4.83  -3.18  -264.924034    2             
iter:  13  09:17:22  -4.78  -3.23  -264.913964    3             
iter:  14  09:17:40  -5.10  -3.38  -264.916881    3             
iter:  15  09:17:58  -5.81  -3.43  -264.914559    3             
iter:  16  09:18:16  -5.54  -3.62  -264.913979    3             
iter:  17  09:18:34  -6.23  -3.97  -264.913551    2             
iter:  18  09:18:51  -5.85  -3.98  -264.914218    3             
iter:  19  09:19:09  -6.85  -4.15  -264.914000    2             
iter:  20  09:19:27  -6.49  -4.23  -264.914214    2             
iter:  21  09:19:45  -6.75  -4.33  -264.914035    2             
iter:  22  09:20:03  -7.22  -4.49  -264.914105    2             
iter:  23  09:20:21  -7.46  -4.52  -264.913893    2             

Converged after 23 iterations.

Dipole moment: (21.156528, -6.396555, -0.798212) |e|*Ang

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

Kinetic:       -617.870380
Potential:     +464.263975
External:        +0.000000
XC:            -121.919504
Entropy (-ST):   -0.578857
Local:          +10.901445
--------------------------
Free energy:   -265.203321
Extrapolated:  -264.913893

Fermi level: -2.98711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.25823    0.23442
  0   295     -3.16905    0.21513
  0   296     -3.09645    0.18726
  0   297     -3.01818    0.14427

  1   294     -3.34104    0.24295
  1   295     -3.26675    0.23562
  1   296     -3.20763    0.22518
  1   297     -3.10547    0.19140


No gap

Forces in eV/Ang:
  0 Cu    0.01041   -0.00385    0.04322
  1 Cu    0.01080   -0.00523    0.04139
  2 Cu   -0.01518   -0.00065    0.04201
  3 Cu   -0.00765    0.00494    0.04919
  4 Cu    0.01449   -0.00664   -0.03790
  5 Cu    0.00367   -0.00327    0.02666
  6 Cu   -0.01174    0.00164    0.05154
  7 Cu   -0.00153   -0.00297    0.03374
  8 Cu   -0.00579    0.01454   -0.00267
  9 Cu    0.02216   -0.00752   -0.02207
 10 Cu    0.00015    0.02820    0.01546
 11 Cu   -0.08802    0.04412    0.12450
 12 Cu    0.06751    0.00197   -0.09271
 13 Cu    0.01018   -0.02924   -0.09986
 14 Cu   -0.19944    0.17985    0.66079
 15 Cu   -0.01210   -0.09175   -0.07575
 16 Cu   -0.00008   -0.00568    0.03380
 17 Cu    0.00598    0.01665    0.03358
 18 Cu    0.00336   -0.00315    0.05125
 19 Cu   -0.00033    0.01005    0.04988
 20 Cu   -0.00073   -0.00564    0.03151
 21 Cu    0.01833   -0.00581   -0.01387
 22 Cu   -0.01406    0.01143    0.00682
 23 Cu    0.02680   -0.01037   -0.05451
 24 Cu   -0.01058   -0.01409    0.01997
 25 Cu   -0.02718   -0.00557    0.02187
 26 Cu    0.00802    0.00256    0.00214
 27 Cu   -0.05027    0.03580   -0.06086
 28 Cu    0.00406    0.00385   -0.03704
 29 Cu    0.06817    0.04533   -0.02147
 30 Cu    0.00639    0.00702    0.05800
 31 Cu   -0.00202   -0.00848    0.04423
 32 Cu    0.00284   -0.00499    0.02430
 33 Cu    0.00105   -0.00582   -0.03387
 34 Cu    0.00724   -0.02167   -0.00878
 35 Cu    0.06030    0.02422    0.05387
 36 Cu    0.10227    0.02950    0.14887
 37 Cu    0.00826   -0.00844   -0.08939
 38 Cu   -0.00220   -0.00605    0.05558
 39 Cu   -0.00391    0.00845    0.05204
 40 Cu   -0.00555    0.00678   -0.01952
 41 Cu    0.00984    0.00773   -0.02291
 42 Cu   -0.00220   -0.00229   -0.01303
 43 Cu    0.00350    0.00478   -0.01840
 44 Cu    0.00331   -0.06648    0.07440
 45 Cu   -0.00468    0.00388   -0.08597
 46 Cu    0.08182   -0.22420    0.35638
 47 Cu    0.00621   -0.02621   -0.06873
 48 H     0.05612   -0.04490   -0.02509
 49 H    -0.10868   -0.00818   -0.39498
 50 H     0.12923   -0.12238   -0.02799
 51 H    -0.28943   -0.11548    0.20167
 52 H     0.01579    0.03293   -1.09454
 53 H    -0.20962   -0.21257    0.03164
 54 H    -0.05039    0.06547   -0.51737
 55 H     0.14804   -0.02800    0.03303
 56 H    -0.40821    0.55747   -0.23732
 57 H     0.02549    0.05203    0.05709
 58 H     0.05253    0.05757    0.03977
 59 H    -0.03191   -0.01526   -0.03012
 60 H     0.03095    0.02127   -0.42926
 61 H    -0.02455   -0.06822    0.04243
 62 H    -0.05516   -0.11950   -0.33424
 63 H     0.28108    0.36993    0.24600
 64 H    -0.20299    0.31279   -0.06550
 65 O     0.21528    0.04875    0.38301
 66 O     1.52413   -0.38082    0.29143
 67 O    -0.03603   -0.08117    0.44370
 68 O    -0.56269    0.87981    0.11314
 69 O    -0.08110    0.02589   -0.17219
 70 O    -0.14920   -0.21718    0.39093
 71 O    -0.15237    0.28722    0.59006
 72 O    -0.17992   -1.18227   -0.32515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164753    1.484669   14.201006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453402    3.698681   14.190631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736601    1.487768   14.209372    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004465    3.710408   14.228495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323255    4.438439   16.298296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026444    2.208662   16.306927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.683005    4.488839   16.456076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448941    2.196918   16.298189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741341    5.930020   14.187362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020160    8.152813   14.210144    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299588    5.927057   14.215633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590270    8.157164   14.205077    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582254    6.677666   16.295886    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307333    8.901079   16.309961    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033816    6.680297   16.303432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305977    1.473170   14.202747    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602607    3.708538   14.211565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190674    4.450610   16.333459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592543    2.215490   16.292118    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165425    5.932201   14.194609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451375    8.142644   14.213789    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734853    8.900000   16.284489    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467682    6.617671   16.389998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166714    8.894183   16.283640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165299    1.296069   20.039516    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090340    2.167474   18.961459    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860809    2.106637   20.677312    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925280    4.257179   20.042312    ( 0.0000,  0.0000,  0.0000)
  52 H      2.944687    5.101254   17.544284    ( 0.0000,  0.0000,  0.0000)
  53 H      0.579513    3.597792   20.053460    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014543    4.634118   18.937161    ( 0.0000,  0.0000,  0.0000)
  55 H      4.469092    1.335935   20.637678    ( 0.0000,  0.0000,  0.0000)
  56 H      4.341728    3.176461   20.539880    ( 0.0000,  0.0000,  0.0000)
  57 H      0.514898    5.937266   20.700931    ( 0.0000,  0.0000,  0.0000)
  58 H      6.844243    6.733728   20.966731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800578    8.957431   20.030163    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989029    9.040135   18.973484    ( 0.0000,  0.0000,  0.0000)
  61 H      0.698077    7.964621   20.414216    ( 0.0000,  0.0000,  0.0000)
  62 H      1.022396    8.680255   18.948741    ( 0.0000,  0.0000,  0.0000)
  63 H      4.653114    5.757658   20.502408    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626767    7.402213   20.519361    ( 0.0000,  0.0000,  0.0000)
  65 O      7.328208    2.133713   19.934548    ( 0.0000,  0.0000,  0.0000)
  66 O      3.964679    4.198590   20.002861    ( 0.0000,  0.0000,  0.0000)
  67 O      1.120890    8.881696   19.933980    ( 0.0000,  0.0000,  0.0000)
  68 O      4.929993    2.104159   21.062867    ( 0.0000,  0.0000,  0.0000)
  69 O      0.163199    6.825855   21.025425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.793908    8.967571   19.955397    ( 0.0000,  0.0000,  0.0000)
  71 O      1.034192    4.478976   19.934180    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171498    6.557454   20.817513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:52  -1.63   +inf  -266.416677    4             
iter:   2  09:21:09  -2.83  -2.30  -266.022304    3             
iter:   3  09:21:27  -2.88  -2.32  -265.997992    4             
iter:   4  09:21:45  -2.42  -2.24  -265.546195    4             
iter:   5  09:22:03  -3.35  -2.48  -265.322134    3             
iter:   6  09:22:21  -3.73  -2.68  -265.274251    3             
iter:   7  09:22:39  -3.05  -2.77  -265.351160    3             
iter:   8  09:22:56  -3.81  -2.91  -265.283732    2             
iter:   9  09:23:14  -4.12  -2.92  -265.252320    3             
iter:  10  09:23:32  -4.37  -3.12  -265.246907    3             
iter:  11  09:23:50  -5.18  -3.24  -265.242732    3             
iter:  12  09:24:08  -4.95  -3.42  -265.246149    3             
iter:  13  09:24:26  -5.31  -3.42  -265.244121    3             
iter:  14  09:24:43  -5.32  -3.53  -265.243373    3             
iter:  15  09:25:01  -6.30  -3.82  -265.243483    2             
iter:  16  09:25:19  -6.00  -3.85  -265.242950    2             
iter:  17  09:25:37  -6.21  -3.84  -265.242955    3             
iter:  18  09:25:55  -6.73  -4.05  -265.243106    2             
iter:  19  09:26:12  -6.78  -4.24  -265.243253    2             
iter:  20  09:26:30  -6.70  -4.46  -265.243336    2             
iter:  21  09:26:48  -7.70  -4.60  -265.243339    2             

Converged after 21 iterations.

Dipole moment: (21.586598, -4.242780, -1.078714) |e|*Ang

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

Kinetic:       -617.230373
Potential:     +463.411747
External:        +0.000000
XC:            -122.093133
Entropy (-ST):   -0.562570
Local:          +10.949704
--------------------------
Free energy:   -265.524624
Extrapolated:  -265.243339

Fermi level: -3.21353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48835    0.23495
  0   295     -3.38613    0.21222
  0   296     -3.32618    0.18880
  0   297     -3.23693    0.13956

  1   294     -3.61667    0.24564
  1   295     -3.49564    0.23595
  1   296     -3.44194    0.22689
  1   297     -3.33759    0.19392


No gap

Forces in eV/Ang:
  0 Cu    0.01064   -0.00465    0.04221
  1 Cu    0.00792   -0.00436    0.03993
  2 Cu   -0.01528   -0.00033    0.04059
  3 Cu   -0.00771    0.00511    0.04932
  4 Cu    0.03512   -0.00833   -0.02806
  5 Cu    0.00713   -0.01625    0.05478
  6 Cu   -0.01636    0.01505    0.10410
  7 Cu   -0.00483   -0.00536    0.04348
  8 Cu    0.00923   -0.02932   -0.05843
  9 Cu    0.03179    0.05637    0.09264
 10 Cu   -0.00007   -0.02576   -0.06544
 11 Cu   -0.04228    0.03982    0.10634
 12 Cu   -0.03295   -0.00289   -0.00166
 13 Cu   -0.04391    0.09374   -0.03089
 14 Cu    1.26306   -1.04926   -1.39572
 15 Cu    0.02066    0.04010   -0.03485
 16 Cu   -0.00103   -0.00382    0.03228
 17 Cu    0.00676    0.01540    0.03097
 18 Cu    0.00402   -0.00373    0.04995
 19 Cu   -0.00080    0.00863    0.04777
 20 Cu   -0.00164   -0.00370    0.04413
 21 Cu    0.03490   -0.02661   -0.01029
 22 Cu   -0.02604    0.00625    0.01642
 23 Cu   -0.03859   -0.03642    0.10627
 24 Cu    0.00254    0.00839   -0.04104
 25 Cu    0.00807   -0.00649   -0.05915
 26 Cu   -0.00329   -0.00617   -0.04525
 27 Cu    0.07576   -0.00842   -0.02356
 28 Cu    0.01003    0.01469   -0.02723
 29 Cu    0.00805   -0.00648   -0.00589
 30 Cu    0.00643    0.00697    0.05617
 31 Cu    0.00075   -0.00851    0.04140
 32 Cu    0.00247   -0.00384    0.02052
 33 Cu   -0.01419   -0.00893   -0.03687
 34 Cu   -0.00613    0.02852   -0.04994
 35 Cu    0.01027    0.02424    0.00067
 36 Cu   -0.13273   -0.08914   -0.03117
 37 Cu    0.02838    0.01602   -0.03401
 38 Cu   -0.00237   -0.00643    0.05501
 39 Cu   -0.00419    0.00956    0.05000
 40 Cu   -0.00005    0.01914   -0.01364
 41 Cu    0.00529    0.02829   -0.02447
 42 Cu   -0.00601   -0.00438   -0.02145
 43 Cu    0.03811   -0.00569    0.07631
 44 Cu    0.00342   -0.06665    0.05639
 45 Cu   -0.01892   -0.07994   -0.01651
 46 Cu   -0.05194    0.22838    0.00540
 47 Cu    0.02918   -0.10678   -0.02125
 48 H     0.48722   -0.68234   -0.02414
 49 H     0.14769   -0.11066    0.51400
 50 H     0.04654   -0.03106    0.12753
 51 H     1.77488   -0.28486    0.14473
 52 H    -1.14791    0.96940    0.86820
 53 H    -0.31457   -0.32809    0.02274
 54 H    -0.06021   -0.17390    0.87175
 55 H    -0.29097   -0.67212   -0.14824
 56 H    -0.46753    1.46849   -0.64202
 57 H    -0.12360    0.22772    0.05507
 58 H     0.41948    0.01845   -0.02945
 59 H    -0.99532   -0.07806   -0.02546
 60 H    -0.25749   -0.08551    0.62487
 61 H     0.04589    0.14044   -0.09838
 62 H     0.05819    0.11504    0.82321
 63 H    -0.07375   -0.42346   -0.07647
 64 H     0.93306   -1.62759    0.58543
 65 O    -0.45475    0.87776   -0.59587
 66 O    -1.23024   -0.94117    0.40337
 67 O    -0.30744   -0.61410   -0.60822
 68 O     0.05014    1.22350    0.47104
 69 O    -0.41327   -0.06234    0.06699
 70 O     1.23432   -0.45997   -0.76842
 71 O     0.60768    0.41259   -0.81482
 72 O    -0.77003    2.03761   -0.43307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165128    1.483593   14.200762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452418    3.699585   14.192612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736628    1.485875   14.207963    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009484    3.708025   14.221540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318757    4.438277   16.303914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025498    2.211147   16.312752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697406    4.475978   16.413275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449794    2.202840   16.302618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739491    5.930290   14.191381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020837    8.153729   14.208592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301280    5.927367   14.213812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589722    8.156984   14.204572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585728    6.675406   16.299482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307126    8.900908   16.312029    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029736    6.677499   16.304710    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305487    1.474650   14.202951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598883    3.707180   14.208171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183775    4.448322   16.323731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592241    2.216146   16.297152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165451    5.931895   14.196131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451202    8.146352   14.209482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735028    8.899337   16.289438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462497    6.632209   16.367945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166500    8.895233   16.287537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164419    1.295229   20.038978    ( 0.0000,  0.0000,  0.0000)
  49 H      7.093510    2.167292   18.963934    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868892    2.109464   20.672362    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902782    4.264349   20.034071    ( 0.0000,  0.0000,  0.0000)
  52 H      2.941556    5.101104   17.609713    ( 0.0000,  0.0000,  0.0000)
  53 H      0.584428    3.599954   20.050967    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013234    4.633655   18.942041    ( 0.0000,  0.0000,  0.0000)
  55 H      4.458266    1.324267   20.629929    ( 0.0000,  0.0000,  0.0000)
  56 H      4.374774    3.125077   20.563396    ( 0.0000,  0.0000,  0.0000)
  57 H      0.512478    5.937870   20.698423    ( 0.0000,  0.0000,  0.0000)
  58 H      6.847800    6.732315   20.964598    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799411    8.957612   20.029594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.989380    9.039247   18.977881    ( 0.0000,  0.0000,  0.0000)
  61 H      0.701844    7.973689   20.408055    ( 0.0000,  0.0000,  0.0000)
  62 H      1.024026    8.684041   18.952114    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655766    5.767016   20.501719    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631311    7.396667   20.518114    ( 0.0000,  0.0000,  0.0000)
  65 O      7.317930    2.135810   19.933700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.923373    4.212756   19.989557    ( 0.0000,  0.0000,  0.0000)
  67 O      1.120845    8.881559   19.929350    ( 0.0000,  0.0000,  0.0000)
  68 O      4.932747    2.103751   21.056924    ( 0.0000,  0.0000,  0.0000)
  69 O      0.162164    6.820524   21.034241    ( 0.0000,  0.0000,  0.0000)
  70 O      3.801759    8.977766   19.954251    ( 0.0000,  0.0000,  0.0000)
  71 O      1.057442    4.469654   19.925387    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168782    6.579081   20.827197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:27:19  -2.50   +inf  -265.529210    3             
iter:   2  09:27:37  -3.34  -2.55  -265.423819    3             
iter:   3  09:27:55  -3.90  -2.59  -265.359036    2             
iter:   4  09:28:13  -3.33  -2.80  -265.321219    3             
iter:   5  09:28:31  -4.80  -2.90  -265.317487    3             
iter:   6  09:28:48  -4.12  -2.89  -265.294078    4             
iter:   7  09:29:06  -4.34  -3.22  -265.290452    3             
iter:   8  09:29:24  -4.11  -3.29  -265.290218    3             
iter:   9  09:29:42  -5.54  -3.51  -265.288134    2             
iter:  10  09:30:00  -4.70  -3.57  -265.285925    3             
iter:  11  09:30:18  -5.97  -3.73  -265.284647    3             
iter:  12  09:30:35  -5.32  -3.77  -265.285218    2             
iter:  13  09:30:53  -6.30  -4.11  -265.284860    2             
iter:  14  09:31:11  -5.94  -4.18  -265.284752    2             
iter:  15  09:31:29  -6.36  -4.37  -265.284751    2             
iter:  16  09:31:47  -7.34  -4.50  -265.284801    2             
iter:  17  09:32:05  -7.08  -4.61  -265.284781    2             
iter:  18  09:32:22  -7.88  -4.77  -265.284766    2             

Converged after 18 iterations.

Dipole moment: (21.450823, -4.995065, -0.992303) |e|*Ang

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

Kinetic:       -619.143011
Potential:     +464.948150
External:        +0.000000
XC:            -121.739453
Entropy (-ST):   -0.568594
Local:          +10.933845
--------------------------
Free energy:   -265.569063
Extrapolated:  -265.284766

Fermi level: -3.14398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.41754    0.23477
  0   295     -3.31926    0.21308
  0   296     -3.25428    0.18771
  0   297     -3.17024    0.14132

  1   294     -3.52845    0.24476
  1   295     -3.42475    0.23577
  1   296     -3.36909    0.22619
  1   297     -3.26700    0.19346


No gap

Forces in eV/Ang:
  0 Cu    0.01061   -0.00429    0.04275
  1 Cu    0.00906   -0.00503    0.04048
  2 Cu   -0.01559   -0.00026    0.04122
  3 Cu   -0.00784    0.00482    0.04940
  4 Cu    0.02905   -0.00828   -0.03186
  5 Cu    0.00609   -0.01266    0.04555
  6 Cu   -0.01519    0.01093    0.08801
  7 Cu   -0.00359   -0.00472    0.04024
  8 Cu    0.00460   -0.01481   -0.03854
  9 Cu    0.03472    0.03889    0.06377
 10 Cu    0.00019   -0.00621   -0.03619
 11 Cu   -0.06385    0.04485    0.12358
 12 Cu   -0.00300   -0.00087   -0.03041
 13 Cu   -0.02915    0.05884   -0.05182
 14 Cu    0.55437   -0.45269   -0.46552
 15 Cu    0.01095   -0.00511   -0.04646
 16 Cu   -0.00079   -0.00455    0.03308
 17 Cu    0.00654    0.01641    0.03179
 18 Cu    0.00367   -0.00360    0.05046
 19 Cu   -0.00050    0.00922    0.04866
 20 Cu   -0.00112   -0.00398    0.03984
 21 Cu    0.03014   -0.02039   -0.01216
 22 Cu   -0.02251    0.00785    0.01287
 23 Cu   -0.01835   -0.03314    0.06198
 24 Cu   -0.00345    0.00055   -0.01912
 25 Cu   -0.00528   -0.00790   -0.02994
 26 Cu    0.00200   -0.00311   -0.02860
 27 Cu    0.03297    0.00641   -0.03433
 28 Cu    0.00816    0.01092   -0.02467
 29 Cu    0.03228    0.01156   -0.01243
 30 Cu    0.00675    0.00710    0.05694
 31 Cu   -0.00020   -0.00901    0.04221
 32 Cu    0.00234   -0.00423    0.02193
 33 Cu   -0.00974   -0.00817   -0.03644
 34 Cu   -0.00240    0.01336   -0.03518
 35 Cu    0.02671    0.02498    0.02091
 36 Cu   -0.04970   -0.04859    0.03364
 37 Cu    0.02245    0.00996   -0.04651
 38 Cu   -0.00215   -0.00635    0.05533
 39 Cu   -0.00426    0.00949    0.05038
 40 Cu   -0.00185    0.01552   -0.01557
 41 Cu    0.00668    0.02243   -0.02441
 42 Cu   -0.00513   -0.00357   -0.01856
 43 Cu    0.03045   -0.00179    0.05023
 44 Cu    0.00333   -0.07086    0.06888
 45 Cu   -0.01585   -0.05339   -0.03510
 46 Cu    0.00130    0.05379    0.12866
 47 Cu    0.02354   -0.08399   -0.03108
 48 H     0.34125   -0.46003   -0.02569
 49 H     0.06024   -0.07732    0.22309
 50 H     0.05090   -0.05908    0.07915
 51 H     1.15996   -0.24942    0.16352
 52 H    -0.56261    0.49828   -0.09895
 53 H    -0.28885   -0.30549    0.02393
 54 H    -0.03737   -0.11007    0.41650
 55 H    -0.10648   -0.37992   -0.04735
 56 H    -0.48140    1.17289   -0.53504
 57 H    -0.07408    0.16424    0.05585
 58 H     0.29368    0.03030   -0.00527
 59 H    -0.65594   -0.06396   -0.02907
 60 H    -0.16404   -0.04733    0.29147
 61 H     0.02692    0.08142   -0.05672
 62 H     0.02220    0.04094    0.46658
 63 H     0.05118   -0.16067    0.01930
 64 H     0.62152   -1.06420    0.43067
 65 O    -0.23225    0.58882   -0.28173
 66 O    -0.36509   -0.95422    0.52407
 67 O    -0.22749   -0.44962   -0.28156
 68 O    -0.26872    1.22868    0.22964
 69 O    -0.29531   -0.01790   -0.01585
 70 O     0.76035   -0.38091   -0.40616
 71 O     0.42948    0.39789   -0.34689
 72 O    -0.64724    1.04450   -0.44581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164455    1.485445   14.199747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456090    3.699110   14.190676    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736579    1.489938   14.209697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.995434    3.715290   14.242411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328880    4.438608   16.289852    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026471    2.207875   16.297342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.686525    4.487375   16.492627    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448288    2.189131   16.290625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742974    5.928316   14.184717    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019156    8.151661   14.211344    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297204    5.926343   14.216730    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591046    8.157270   14.204549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579131    6.680821   16.289884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307926    8.901737   16.306297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040357    6.684353   16.301291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306506    1.471809   14.201053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608450    3.711287   14.216745    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197518    4.451579   16.347224    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593844    2.215057   16.283738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166623    5.932523   14.194679    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451732    8.135029   14.222081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733990    8.898695   16.276684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474390    6.601165   16.423437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167940    8.889450   16.277350    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180214    1.278550   20.038881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088077    2.164570   18.963657    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854863    2.099953   20.685765    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993552    4.238168   20.059986    ( 0.0000,  0.0000,  0.0000)
  52 H      2.926319    5.121282   17.455815    ( 0.0000,  0.0000,  0.0000)
  53 H      0.560620    3.581342   20.057527    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014084    4.630946   18.943057    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478597    1.334002   20.644923    ( 0.0000,  0.0000,  0.0000)
  56 H      4.281493    3.286034   20.489970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.514978    5.943517   20.706507    ( 0.0000,  0.0000,  0.0000)
  58 H      6.852226    6.737064   20.969321    ( 0.0000,  0.0000,  0.0000)
  59 H      2.775869    8.954572   20.029382    ( 0.0000,  0.0000,  0.0000)
  60 H      3.982491    9.039487   18.975858    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694628    7.956882   20.419380    ( 0.0000,  0.0000,  0.0000)
  62 H      1.020896    8.676432   18.960047    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654779    5.744250   20.506280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.644068    7.369725   20.537048    ( 0.0000,  0.0000,  0.0000)
  65 O      7.332796    2.154894   19.928091    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011661    4.141483   20.041271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111676    8.863445   19.932394    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910993    2.161161   21.079687    ( 0.0000,  0.0000,  0.0000)
  69 O      0.152021    6.831444   21.013170    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813413    8.939008   19.944472    ( 0.0000,  0.0000,  0.0000)
  71 O      1.023223    4.507880   19.936141    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147484    6.562684   20.785958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:53  -1.78   +inf  -269.115827    4             
iter:   2  09:33:11  -1.78  -1.83  -270.908894    33            
iter:   3  09:33:29  -1.91  -1.85  -267.941840    4             
iter:   4  09:33:47  -2.81  -2.00  -265.879219    4             
iter:   5  09:34:05  -3.04  -2.45  -265.564769    35            
iter:   6  09:34:23  -2.99  -2.56  -265.429095    4             
iter:   7  09:34:40  -3.70  -2.52  -265.357681    3             
iter:   8  09:34:58  -4.00  -2.71  -265.330490    3             
iter:   9  09:35:16  -3.75  -2.84  -265.325693    3             
iter:  10  09:35:34  -4.42  -3.03  -265.320327    4             
iter:  11  09:35:52  -4.23  -3.02  -265.310214    3             
iter:  12  09:36:10  -4.85  -3.23  -265.312340    3             
iter:  13  09:36:28  -4.82  -3.29  -265.308997    3             
iter:  14  09:36:45  -4.92  -3.42  -265.308651    3             
iter:  15  09:37:03  -5.15  -3.52  -265.310534    3             
iter:  16  09:37:21  -5.86  -3.91  -265.309701    2             
iter:  17  09:37:39  -5.98  -4.02  -265.309127    2             
iter:  18  09:37:57  -5.79  -4.08  -265.309032    3             
iter:  19  09:38:14  -7.08  -4.23  -265.308830    2             
iter:  20  09:38:32  -6.37  -4.40  -265.308840    2             
iter:  21  09:38:50  -7.29  -4.49  -265.308787    2             
iter:  22  09:39:08  -7.43  -4.65  -265.308826    2             

Converged after 22 iterations.

Dipole moment: (21.702952, -0.280952, -1.191770) |e|*Ang

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

Kinetic:       -608.968196
Potential:     +457.153551
External:        +0.000000
XC:            -124.178067
Entropy (-ST):   -0.556406
Local:          +10.962089
--------------------------
Free energy:   -265.587029
Extrapolated:  -265.308826

Fermi level: -3.30201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57845    0.23518
  0   295     -3.47015    0.21077
  0   296     -3.42087    0.19162
  0   297     -3.32011    0.13628

  1   294     -3.72428    0.24639
  1   295     -3.58571    0.23616
  1   296     -3.53517    0.22787
  1   297     -3.42693    0.19429


No gap

Forces in eV/Ang:
  0 Cu    0.01002   -0.00512    0.04295
  1 Cu    0.00632   -0.00374    0.04141
  2 Cu   -0.01428   -0.00028    0.04122
  3 Cu   -0.00734    0.00483    0.05070
  4 Cu    0.04475   -0.00486   -0.01549
  5 Cu    0.00950   -0.02613    0.06723
  6 Cu   -0.02031    0.02540    0.13251
  7 Cu   -0.00726   -0.00664    0.04392
  8 Cu    0.01628   -0.04611   -0.07652
  9 Cu    0.00553    0.06377    0.10464
 10 Cu   -0.00065   -0.05252   -0.09756
 11 Cu    0.01435    0.01684    0.03479
 12 Cu   -0.04369   -0.00225    0.04696
 13 Cu   -0.04254    0.09748    0.01185
 14 Cu    2.07507   -1.73549   -2.29466
 15 Cu    0.02336    0.07763   -0.00670
 16 Cu   -0.00129   -0.00336    0.03397
 17 Cu    0.00725    0.01436    0.03271
 18 Cu    0.00382   -0.00377    0.05184
 19 Cu   -0.00160    0.00811    0.04839
 20 Cu   -0.00264   -0.00402    0.04700
 21 Cu    0.03986   -0.03794   -0.00040
 22 Cu   -0.02897    0.00409    0.02350
 23 Cu   -0.06021   -0.01977    0.14170
 24 Cu    0.00824    0.01601   -0.06361
 25 Cu    0.02765   -0.00347   -0.09196
 26 Cu   -0.00857   -0.01104   -0.06352
 27 Cu    0.11972   -0.02954   -0.00137
 28 Cu    0.01379    0.02507   -0.02039
 29 Cu   -0.02313   -0.03309    0.00305
 30 Cu    0.00614    0.00658    0.05597
 31 Cu    0.00191   -0.00815    0.04147
 32 Cu    0.00246   -0.00318    0.01513
 33 Cu   -0.01868   -0.00641   -0.03259
 34 Cu   -0.01148    0.04895   -0.06121
 35 Cu   -0.01223    0.02010   -0.03328
 36 Cu   -0.18352   -0.12998   -0.10549
 37 Cu    0.03505    0.01171   -0.00205
 38 Cu   -0.00211   -0.00581    0.05642
 39 Cu   -0.00386    0.00980    0.05159
 40 Cu    0.00516    0.02225   -0.00734
 41 Cu    0.00088    0.03436   -0.01896
 42 Cu   -0.00749   -0.00502   -0.01695
 43 Cu    0.03928   -0.01207    0.09774
 44 Cu    0.00456   -0.05251    0.02173
 45 Cu   -0.01581   -0.09829    0.02079
 46 Cu   -0.09670    0.41312   -0.16235
 47 Cu    0.02957   -0.11321    0.00598
 48 H    -0.12750    0.32188   -0.11770
 49 H     0.04640   -0.04674    0.23784
 50 H    -0.67159    0.26950    0.56184
 51 H     1.21453   -0.28737    0.17369
 52 H    -1.90033    1.55186    1.84598
 53 H     0.25842    0.87107   -0.11114
 54 H    -0.06342   -0.03747    0.55205
 55 H     0.18227    0.59479    0.61378
 56 H     0.34467   -0.94351    0.69240
 57 H    -0.12304    0.09835   -0.02474
 58 H    -0.10671   -0.02348   -0.07492
 59 H     0.55078   -0.09870   -0.09849
 60 H    -0.07361   -0.03617    0.02329
 61 H    -0.09107   -0.04685   -0.06076
 62 H    -0.02030   -0.05392    0.23244
 63 H    -0.21206   -0.42195   -0.11258
 64 H    -0.39342    0.13293   -0.14068
 65 O     0.40985   -0.28826   -0.21521
 66 O    -1.97621    2.24288   -1.54225
 67 O    -0.05374   -0.06997   -0.07791
 68 O     0.68681   -1.43048   -0.34367
 69 O     0.10078    0.10376    0.28352
 70 O    -0.58659   -0.42565   -0.04408
 71 O     0.05137   -1.04515   -0.36780
 72 O     0.83507    0.22223    0.46754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164883    1.484266   14.200393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453751    3.699413   14.191909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736610    1.487350   14.208592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004382    3.710663   14.229120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322433    4.438397   16.298808    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025851    2.209959   16.307156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693455    4.480117   16.442092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449247    2.197861   16.298263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740756    5.929573   14.188961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020227    8.152978   14.209592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299800    5.926995   14.214872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590203    8.157088   14.204564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583332    6.677373   16.295996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307417    8.901209   16.309947    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033593    6.679988   16.303468    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305857    1.473618   14.202262    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602357    3.708671   14.211285    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188766    4.449505   16.332263    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592823    2.215751   16.292280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165877    5.932123   14.195604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451395    8.142240   14.214057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734651    8.899104   16.284806    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466816    6.620935   16.388097    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167023    8.893133   16.283838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.170155    1.289172   20.038943    ( 0.0000,  0.0000,  0.0000)
  49 H      7.091537    2.166303   18.963834    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863797    2.106010   20.677230    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935746    4.254841   20.043482    ( 0.0000,  0.0000,  0.0000)
  52 H      2.936022    5.108432   17.553824    ( 0.0000,  0.0000,  0.0000)
  53 H      0.575782    3.593195   20.053349    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013542    4.632671   18.942410    ( 0.0000,  0.0000,  0.0000)
  55 H      4.465649    1.327802   20.635374    ( 0.0000,  0.0000,  0.0000)
  56 H      4.340899    3.183529   20.536731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.513386    5.939921   20.701359    ( 0.0000,  0.0000,  0.0000)
  58 H      6.849407    6.734040   20.966313    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790861    8.956508   20.029517    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986878    9.039334   18.977146    ( 0.0000,  0.0000,  0.0000)
  61 H      0.699224    7.967586   20.412168    ( 0.0000,  0.0000,  0.0000)
  62 H      1.022889    8.681278   18.954995    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655408    5.758748   20.503375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635944    7.386883   20.524990    ( 0.0000,  0.0000,  0.0000)
  65 O      7.323329    2.142741   19.931663    ( 0.0000,  0.0000,  0.0000)
  66 O      3.955435    4.186873   20.008337    ( 0.0000,  0.0000,  0.0000)
  67 O      1.117515    8.874981   19.930456    ( 0.0000,  0.0000,  0.0000)
  68 O      4.924847    2.124600   21.065191    ( 0.0000,  0.0000,  0.0000)
  69 O      0.158481    6.824490   21.026589    ( 0.0000,  0.0000,  0.0000)
  70 O      3.805991    8.963691   19.950700    ( 0.0000,  0.0000,  0.0000)
  71 O      1.045015    4.483536   19.929292    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161048    6.573127   20.812221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:39  -1.88   +inf  -267.518107    36            
iter:   2  09:39:57  -2.35  -2.08  -266.801166    4             
iter:   3  09:40:15  -2.99  -2.16  -265.943633    4             
iter:   4  09:40:32  -2.67  -2.50  -265.640358    4             
iter:   5  09:40:50  -4.11  -2.59  -265.580879    4             
iter:   6  09:41:08  -3.58  -2.76  -265.523394    3             
iter:   7  09:41:26  -3.97  -2.84  -265.507020    3             
iter:   8  09:41:44  -3.92  -2.93  -265.495358    3             
iter:   9  09:42:01  -4.49  -3.14  -265.494503    2             
iter:  10  09:42:19  -4.94  -3.14  -265.486878    3             
iter:  11  09:42:37  -4.58  -3.39  -265.486412    3             
iter:  12  09:42:55  -5.27  -3.63  -265.485576    2             
iter:  13  09:43:13  -6.14  -3.65  -265.485173    2             
iter:  14  09:43:31  -5.62  -3.69  -265.484421    3             
iter:  15  09:43:48  -5.80  -3.84  -265.485443    3             
iter:  16  09:44:06  -5.93  -3.86  -265.484677    2             
iter:  17  09:44:24  -6.52  -4.11  -265.484645    2             
iter:  18  09:44:42  -6.59  -4.27  -265.484529    2             
iter:  19  09:45:00  -6.50  -4.48  -265.484587    2             
iter:  20  09:45:17  -7.45  -4.57  -265.484566    2             

Converged after 20 iterations.

Dipole moment: (21.533992, -3.321997, -1.079244) |e|*Ang

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

Kinetic:       -616.446086
Potential:     +462.739626
External:        +0.000000
XC:            -122.435333
Entropy (-ST):   -0.562545
Local:          +10.938500
--------------------------
Free energy:   -265.765838
Extrapolated:  -265.484566

Fermi level: -3.21351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.48795    0.23490
  0   295     -3.38563    0.21207
  0   296     -3.32628    0.18886
  0   297     -3.23644    0.13927

  1   294     -3.61737    0.24567
  1   295     -3.49512    0.23588
  1   296     -3.44146    0.22679
  1   297     -3.33750    0.19389


No gap

Forces in eV/Ang:
  0 Cu    0.01033   -0.00482    0.04136
  1 Cu    0.00811   -0.00444    0.03936
  2 Cu   -0.01510   -0.00057    0.03967
  3 Cu   -0.00757    0.00495    0.04868
  4 Cu    0.03522   -0.00675   -0.02680
  5 Cu    0.00753   -0.01800    0.05386
  6 Cu   -0.01766    0.01740    0.10567
  7 Cu   -0.00527   -0.00536    0.04170
  8 Cu    0.00857   -0.02620   -0.05176
  9 Cu    0.02558    0.04895    0.08051
 10 Cu   -0.00015   -0.02312   -0.05781
 11 Cu   -0.03619    0.03526    0.09312
 12 Cu   -0.01803    0.00012   -0.00397
 13 Cu   -0.03423    0.07241   -0.03149
 14 Cu    0.97270   -0.80315   -1.03798
 15 Cu    0.01557    0.02418   -0.03331
 16 Cu   -0.00118   -0.00404    0.03242
 17 Cu    0.00700    0.01571    0.03101
 18 Cu    0.00374   -0.00336    0.05025
 19 Cu   -0.00109    0.00863    0.04775
 20 Cu   -0.00175   -0.00487    0.04247
 21 Cu    0.03408   -0.02701   -0.00871
 22 Cu   -0.02524    0.00658    0.01681
 23 Cu   -0.03382   -0.02979    0.09280
 24 Cu    0.00068    0.00639   -0.03414
 25 Cu    0.00641   -0.00644   -0.05263
 26 Cu   -0.00193   -0.00575   -0.04034
 27 Cu    0.06433   -0.00635   -0.02555
 28 Cu    0.01007    0.01627   -0.02633
 29 Cu    0.01366   -0.00406   -0.00924
 30 Cu    0.00658    0.00682    0.05488
 31 Cu    0.00042   -0.00872    0.04036
 32 Cu    0.00252   -0.00386    0.01951
 33 Cu   -0.01298   -0.00704   -0.03534
 34 Cu   -0.00550    0.02682   -0.04346
 35 Cu    0.01224    0.02317    0.00152
 36 Cu   -0.09430   -0.07506   -0.01488
 37 Cu    0.02715    0.00981   -0.03243
 38 Cu   -0.00195   -0.00583    0.05490
 39 Cu   -0.00413    0.00953    0.05000
 40 Cu    0.00091    0.01748   -0.01315
 41 Cu    0.00447    0.02644   -0.02322
 42 Cu   -0.00604   -0.00388   -0.01872
 43 Cu    0.03466   -0.00550    0.06898
 44 Cu    0.00382   -0.06542    0.05442
 45 Cu   -0.01576   -0.07085   -0.01790
 46 Cu   -0.02767    0.16075    0.03108
 47 Cu    0.02594   -0.09630   -0.02156
 48 H     0.15358   -0.15653   -0.06194
 49 H     0.05472   -0.06814    0.22877
 50 H    -0.23743    0.05618    0.25841
 51 H     1.16132   -0.28732    0.17977
 52 H    -0.93153    0.79230    0.49333
 53 H    -0.05662    0.16075   -0.03417
 54 H    -0.04790   -0.08577    0.45524
 55 H     0.02808   -0.00036    0.20519
 56 H    -0.49863    1.34108   -0.58618
 57 H    -0.09254    0.13726    0.02710
 58 H     0.15079    0.01076   -0.03213
 59 H    -0.18819   -0.06528   -0.05616
 60 H    -0.13116   -0.04494    0.19249
 61 H    -0.01623    0.03343   -0.05687
 62 H     0.00662    0.00688    0.38561
 63 H    -0.04569   -0.26114   -0.03780
 64 H     0.27341   -0.66801    0.21849
 65 O     0.02559    0.24551   -0.25683
 66 O    -0.62492   -0.69536    0.23888
 67 O    -0.16077   -0.30170   -0.20984
 68 O     0.06715    0.24619   -0.00447
 69 O    -0.15012    0.02660    0.09911
 70 O     0.23311   -0.42055   -0.27415
 71 O     0.28528   -0.18230   -0.34106
 72 O    -0.11833    0.79191   -0.08384

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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   OHH O       O    H  |  
 |    | H       H        |  
 |    O    H HO          |  
 |  H H      H   H  O    |  
 |H   |  Cu    Cu     Cu |  
 |    | H OHu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164732    1.484683   14.200165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454578    3.699306   14.191473    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736599    1.488265   14.208983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001219    3.712298   14.233817    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324712    4.438472   16.295642    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026070    2.209222   16.303687    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.691006    4.482682   16.459953    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448908    2.194776   16.295563    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741540    5.929129   14.187461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019849    8.152513   14.210211    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298882    5.926765   14.215529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590501    8.157152   14.204559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581848    6.678591   16.293836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307597    8.901396   16.308657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035984    6.681531   16.302699    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306087    1.472979   14.201835    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604511    3.709596   14.213214    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191859    4.450238   16.337551    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593184    2.215506   16.289261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166141    5.932265   14.195277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451514    8.139691   14.216893    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734417    8.898959   16.281936    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.469493    6.613948   16.400588    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167347    8.891831   16.281545    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173710    1.285418   20.038921    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090314    2.165691   18.963771    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860640    2.103869   20.680246    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956177    4.248949   20.049315    ( 0.0000,  0.0000,  0.0000)
  52 H      2.932593    5.112973   17.519184    ( 0.0000,  0.0000,  0.0000)
  53 H      0.570423    3.589006   20.054826    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013734    4.632062   18.942639    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470225    1.329993   20.638749    ( 0.0000,  0.0000,  0.0000)
  56 H      4.319903    3.219758   20.520204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.513948    5.941192   20.703178    ( 0.0000,  0.0000,  0.0000)
  58 H      6.850404    6.735109   20.967376    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785563    8.955824   20.029470    ( 0.0000,  0.0000,  0.0000)
  60 H      3.985328    9.039388   18.976691    ( 0.0000,  0.0000,  0.0000)
  61 H      0.697599    7.963802   20.414717    ( 0.0000,  0.0000,  0.0000)
  62 H      1.022185    8.679565   18.956781    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655185    5.753624   20.504402    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638815    7.380819   20.529252    ( 0.0000,  0.0000,  0.0000)
  65 O      7.326675    2.147036   19.930401    ( 0.0000,  0.0000,  0.0000)
  66 O      3.975307    4.170831   20.019977    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115452    8.870903   19.931141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.919950    2.137522   21.070314    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156198    6.826948   21.021846    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808615    8.954967   19.948498    ( 0.0000,  0.0000,  0.0000)
  71 O      1.037313    4.492140   19.931713    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156254    6.569436   20.802939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:48  -2.95   +inf  -265.765094    3             
iter:   2  09:46:06  -2.97  -2.43  -265.881721    4             
iter:   3  09:46:24  -3.22  -2.45  -265.650761    3             
iter:   4  09:46:42  -4.24  -2.66  -265.565432    3             
iter:   5  09:47:00  -3.94  -3.10  -265.535108    4             
iter:   6  09:47:18  -4.47  -3.14  -265.531117    3             
iter:   7  09:47:35  -4.75  -3.19  -265.531241    3             
iter:   8  09:47:53  -5.55  -3.46  -265.528742    3             
iter:   9  09:48:11  -4.75  -3.53  -265.533000    3             
iter:  10  09:48:29  -5.83  -3.57  -265.530306    3             
iter:  11  09:48:47  -6.07  -3.87  -265.529059    3             
iter:  12  09:49:04  -6.28  -3.98  -265.528515    2             
iter:  13  09:49:22  -6.63  -4.12  -265.529088    3             
iter:  14  09:49:40  -6.84  -4.19  -265.528778    2             
iter:  15  09:49:58  -6.52  -4.39  -265.528666    2             
iter:  16  09:50:16  -7.54  -4.69  -265.528731    2             

Converged after 16 iterations.

Dipole moment: (21.589556, -2.256145, -1.129973) |e|*Ang

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

Kinetic:       -614.592641
Potential:     +461.334385
External:        +0.000000
XC:            -122.943424
Entropy (-ST):   -0.558982
Local:          +10.952439
--------------------------
Free energy:   -265.808222
Extrapolated:  -265.528731

Fermi level: -3.25328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52845    0.23500
  0   295     -3.42370    0.21152
  0   296     -3.36790    0.18971
  0   297     -3.27426    0.13806

  1   294     -3.66651    0.24605
  1   295     -3.53556    0.23597
  1   296     -3.48308    0.22718
  1   297     -3.37763    0.19404


No gap

Forces in eV/Ang:
  0 Cu    0.01023   -0.00464    0.04371
  1 Cu    0.00750   -0.00411    0.04185
  2 Cu   -0.01491   -0.00026    0.04217
  3 Cu   -0.00755    0.00490    0.05166
  4 Cu    0.03787   -0.00563   -0.02253
  5 Cu    0.00815   -0.02053    0.05952
  6 Cu   -0.01891    0.02050    0.11553
  7 Cu   -0.00625   -0.00566    0.04251
  8 Cu    0.01188   -0.03308   -0.05893
  9 Cu    0.01922    0.05270    0.08918
 10 Cu   -0.00065   -0.03394   -0.07035
 11 Cu   -0.01696    0.02743    0.07238
 12 Cu   -0.02877   -0.00476    0.01202
 13 Cu   -0.03574    0.08083   -0.01843
 14 Cu    1.30120   -1.08166   -1.43992
 15 Cu    0.01884    0.04293   -0.02652
 16 Cu   -0.00126   -0.00411    0.03465
 17 Cu    0.00720    0.01530    0.03367
 18 Cu    0.00398   -0.00388    0.05356
 19 Cu   -0.00134    0.00849    0.05028
 20 Cu   -0.00222   -0.00515    0.04500
 21 Cu    0.03531   -0.03046   -0.00508
 22 Cu   -0.02615    0.00611    0.02008
 23 Cu   -0.04173   -0.02753    0.10893
 24 Cu    0.00486    0.01090   -0.04536
 25 Cu    0.01462   -0.00521   -0.06884
 26 Cu   -0.00589   -0.00726   -0.04928
 27 Cu    0.08337   -0.01361   -0.01582
 28 Cu    0.01160    0.02234   -0.02571
 29 Cu   -0.00057   -0.01508   -0.00142
 30 Cu    0.00651    0.00714    0.05704
 31 Cu    0.00098   -0.00855    0.04258
 32 Cu    0.00286   -0.00359    0.01796
 33 Cu   -0.01401   -0.00655   -0.03405
 34 Cu   -0.00789    0.03530   -0.04659
 35 Cu    0.00171    0.02104   -0.00997
 36 Cu   -0.12043   -0.09370   -0.04540
 37 Cu    0.02804    0.00830   -0.02577
 38 Cu   -0.00214   -0.00627    0.05786
 39 Cu   -0.00408    0.00974    0.05329
 40 Cu    0.00253    0.01862   -0.01090
 41 Cu    0.00322    0.02825   -0.02148
 42 Cu   -0.00618   -0.00442   -0.01906
 43 Cu    0.03454   -0.00822    0.07663
 44 Cu    0.00418   -0.05769    0.04091
 45 Cu   -0.01465   -0.07684   -0.00573
 46 Cu   -0.04769    0.23554   -0.02717
 47 Cu    0.02587   -0.09771   -0.01292
 48 H     0.04623    0.02193   -0.08331
 49 H     0.05082   -0.06131    0.23465
 50 H    -0.40668    0.13085    0.37055
 51 H     1.17352   -0.29851    0.18529
 52 H    -1.22077    1.02047    0.92583
 53 H     0.06776    0.42817   -0.06462
 54 H    -0.05320   -0.06966    0.48804
 55 H     0.09649    0.22608    0.35833
 56 H    -0.35397    1.03771   -0.39859
 57 H    -0.10288    0.12184    0.00831
 58 H     0.06109   -0.00176   -0.04784
 59 H     0.08678   -0.07402   -0.07218
 60 H    -0.11093   -0.04329    0.13391
 61 H    -0.04256    0.00400   -0.05856
 62 H    -0.00297   -0.01543    0.33501
 63 H    -0.10567   -0.32285   -0.06719
 64 H     0.04398   -0.39816    0.08795
 65 O     0.17740    0.04480   -0.25805
 66 O    -0.93073   -0.11661   -0.15524
 67 O    -0.12867   -0.23299   -0.17280
 68 O     0.25851   -0.30916   -0.14297
 69 O    -0.06435    0.05227    0.15957
 70 O    -0.07458   -0.46419   -0.20468
 71 O     0.20575   -0.50356   -0.34585
 72 O     0.21737    0.60345    0.11855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164801    1.484441   14.196203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458352    3.701544   14.194234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736531    1.489692   14.206600    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.989228    3.719477   14.254001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331636    4.438447   16.284797    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025197    2.210429   16.290093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752968    4.433006   16.446909    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448576    2.185801   16.284366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742260    5.926270   14.187420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018798    8.151419   14.209982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296404    5.925720   14.214103    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591189    8.157000   14.201851    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580823    6.682264   16.285175    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308867    8.903340   16.302446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044501    6.686266   16.299905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306507    1.472511   14.197860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612320    3.713994   14.219494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197097    4.448008   16.354011    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595950    2.214892   16.276698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168747    5.932320   14.197872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452186    8.127630   14.228956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732910    8.894562   16.271039    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.476737    6.600977   16.444163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169767    8.882289   16.272336    ( 0.0000,  0.0000,  0.0000)
  48 H      0.182573    1.283062   20.032662    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084758    2.161001   18.957979    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830477    2.102686   20.709941    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053759    4.213233   20.082618    ( 0.0000,  0.0000,  0.0000)
  52 H      2.853026    5.185316   17.445731    ( 0.0000,  0.0000,  0.0000)
  53 H      0.556869    3.602488   20.055293    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009093    4.630631   18.945740    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496605    1.355715   20.673367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.233027    3.385744   20.450195    ( 0.0000,  0.0000,  0.0000)
  57 H      0.510926    5.952050   20.709945    ( 0.0000,  0.0000,  0.0000)
  58 H      6.854379    6.739748   20.968754    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787443    8.949571   20.023717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.978145    9.038389   18.960552    ( 0.0000,  0.0000,  0.0000)
  61 H      0.689104    7.950056   20.420148    ( 0.0000,  0.0000,  0.0000)
  62 H      1.017384    8.668214   18.960943    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659169    5.738207   20.513103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629631    7.370669   20.535805    ( 0.0000,  0.0000,  0.0000)
  65 O      7.360375    2.153202   19.931724    ( 0.0000,  0.0000,  0.0000)
  66 O      4.037621    4.121465   20.043379    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103892    8.849037   19.945756    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904289    2.168135   21.075013    ( 0.0000,  0.0000,  0.0000)
  69 O      0.147495    6.838116   21.013018    ( 0.0000,  0.0000,  0.0000)
  70 O      3.790977    8.898770   19.953414    ( 0.0000,  0.0000,  0.0000)
  71 O      1.017409    4.486641   19.946830    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161397    6.530289   20.780300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:50:47  -1.88   +inf  -272.278004    4             
iter:   2  09:51:05  -1.50  -1.72  -275.579901    37            
iter:   3  09:51:22  -1.58  -1.71  -269.922842    4             
iter:   4  09:51:40  -2.46  -1.89  -265.689627    4             
iter:   5  09:51:58  -3.12  -2.36  -265.435583    4             
iter:   6  09:52:16  -3.03  -2.47  -265.146800    4             
iter:   7  09:52:34  -3.18  -2.60  -265.083721    4             
iter:   8  09:52:51  -3.99  -2.58  -265.034091    3             
iter:   9  09:53:09  -3.90  -2.88  -265.008702    4             
iter:  10  09:53:27  -4.34  -3.06  -265.011963    3             
iter:  11  09:53:45  -4.61  -3.07  -265.004103    3             
iter:  12  09:54:03  -4.49  -3.25  -265.006098    3             
iter:  13  09:54:21  -5.32  -3.43  -265.003590    3             
iter:  14  09:54:38  -5.35  -3.57  -265.002779    3             
iter:  15  09:54:56  -5.22  -3.59  -265.003816    3             
iter:  16  09:55:14  -5.92  -3.75  -265.004354    3             
iter:  17  09:55:32  -5.49  -3.83  -265.003553    3             
iter:  18  09:55:50  -5.86  -4.08  -265.003645    2             
iter:  19  09:56:08  -6.72  -4.17  -265.003621    2             
iter:  20  09:56:25  -6.84  -4.36  -265.003636    3             
iter:  21  09:56:43  -6.28  -4.28  -265.003402    2             
iter:  22  09:57:01  -7.85  -4.53  -265.003390    2             

Converged after 22 iterations.

Dipole moment: (22.265093, 4.682816, -1.234233) |e|*Ang

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

Kinetic:       -600.398470
Potential:     +451.217656
External:        +0.000000
XC:            -126.500987
Entropy (-ST):   -0.557700
Local:          +10.957262
--------------------------
Free energy:   -265.282240
Extrapolated:  -265.003390

Fermi level: -3.33906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.61588    0.23523
  0   295     -3.50455    0.20989
  0   296     -3.46121    0.19308
  0   297     -3.35286    0.13362

  1   294     -3.77178    0.24674
  1   295     -3.62208    0.23607
  1   296     -3.57319    0.22806
  1   297     -3.46458    0.19455


No gap

Forces in eV/Ang:
  0 Cu    0.00993   -0.00450    0.03959
  1 Cu    0.00616   -0.00411    0.03794
  2 Cu   -0.01358   -0.00014    0.03717
  3 Cu   -0.00637    0.00421    0.04701
  4 Cu    0.04836    0.00241   -0.00650
  5 Cu    0.01052   -0.03699    0.07181
  6 Cu   -0.02543    0.03575    0.15331
  7 Cu   -0.00766   -0.00796    0.03631
  8 Cu    0.01928   -0.04788   -0.06934
  9 Cu   -0.03142    0.04698    0.07952
 10 Cu   -0.00354   -0.06660   -0.10601
 11 Cu    0.08891   -0.02359   -0.09790
 12 Cu    0.02962    0.00373    0.07719
 13 Cu    0.01276   -0.01212    0.04231
 14 Cu    0.56222   -0.44936   -0.68991
 15 Cu    0.01319    0.05398    0.00435
 16 Cu   -0.00071   -0.00405    0.02901
 17 Cu    0.00735    0.01309    0.03039
 18 Cu    0.00399   -0.00408    0.04934
 19 Cu   -0.00221    0.00835    0.04449
 20 Cu   -0.00364   -0.00449    0.04126
 21 Cu    0.03784   -0.04447    0.00692
 22 Cu   -0.02655    0.00409    0.02558
 23 Cu   -0.06193    0.00761    0.13596
 24 Cu    0.01118    0.01428   -0.06536
 25 Cu    0.04038    0.00646   -0.09253
 26 Cu   -0.01107   -0.01320   -0.06069
 27 Cu    0.11116   -0.04418    0.01239
 28 Cu    0.00752    0.02773   -0.01831
 29 Cu   -0.03626   -0.05031    0.00285
 30 Cu    0.00542    0.00739    0.05091
 31 Cu    0.00093   -0.00803    0.03811
 32 Cu    0.00206   -0.00324    0.00475
 33 Cu   -0.01591   -0.00098   -0.02769
 34 Cu   -0.01052    0.05189   -0.06003
 35 Cu   -0.01819    0.01127   -0.05642
 36 Cu   -0.01423   -0.07457   -0.07334
 37 Cu    0.03449   -0.00287    0.02275
 38 Cu   -0.00267   -0.00516    0.05374
 39 Cu   -0.00333    0.00947    0.04878
 40 Cu    0.01027    0.02119   -0.00441
 41 Cu   -0.00361    0.03185   -0.01224
 42 Cu   -0.00747   -0.00547   -0.01086
 43 Cu    0.02763   -0.01560    0.08408
 44 Cu    0.00491   -0.03310   -0.01461
 45 Cu    0.00603   -0.08165    0.05380
 46 Cu   -0.01336    0.23886   -0.19613
 47 Cu    0.01905   -0.07839    0.02752
 48 H     0.14348   -0.09718   -0.02836
 49 H     0.24918   -0.06283    0.92655
 50 H     0.15135    0.23221    0.25967
 51 H    -0.08566    0.05127    0.04562
 52 H    -0.78230    0.53476    0.27515
 53 H    -0.28158   -0.31594    0.05848
 54 H    -0.05080   -0.12867    0.99862
 55 H    -0.30109   -0.28172    0.20480
 56 H     2.30613   -7.58691    4.37161
 57 H    -0.10203    0.02450   -0.01125
 58 H    -0.28967   -0.07113   -0.07347
 59 H    -0.49122   -0.12807    0.03788
 60 H    -0.29438   -0.22600    1.25626
 61 H    -0.13017   -0.10709   -0.00718
 62 H     0.01032    0.01128    0.69212
 63 H    -0.52605   -1.02392   -0.29102
 64 H     0.40638   -1.09617    0.23035
 65 O    -0.22195    0.10964   -0.95728
 66 O    -2.89496    8.69877   -5.27437
 67 O    -0.00682    0.07313   -0.71880
 68 O     0.55235   -0.88258    0.47985
 69 O     0.26383   -0.00689    0.34045
 70 O     0.86100   -0.10363   -1.35193
 71 O     0.64621    0.39657   -0.96357
 72 O     0.31262    2.24980    0.28750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164755    1.484602   14.198844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455837    3.700052   14.192394    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736576    1.488741   14.208188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997220    3.714692   14.240548    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327021    4.438464   16.292026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025779    2.209625   16.299154    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711669    4.466116   16.455603    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448798    2.191783   16.291829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741780    5.928175   14.187448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019498    8.152148   14.210135    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298056    5.926416   14.215053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590731    8.157101   14.203656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581506    6.679816   16.290948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308021    8.902044   16.306586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038824    6.683110   16.301767    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306227    1.472823   14.200509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.607115    3.711063   14.215308    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193606    4.449494   16.343040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594106    2.215301   16.285071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167010    5.932283   14.196142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451738    8.135669   14.220916    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733915    8.897493   16.278302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471908    6.609622   16.415119    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168154    8.888649   16.278474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.176666    1.284632   20.036834    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088461    2.164127   18.961840    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850581    2.103475   20.690149    ( 0.0000,  0.0000,  0.0000)
  51 H      2.988718    4.237038   20.060421    ( 0.0000,  0.0000,  0.0000)
  52 H      2.906059    5.137098   17.494689    ( 0.0000,  0.0000,  0.0000)
  53 H      0.565903    3.593502   20.054982    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012186    4.631584   18.943673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479022    1.338571   20.650294    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290932    3.275111   20.496858    ( 0.0000,  0.0000,  0.0000)
  57 H      0.512941    5.944813   20.705435    ( 0.0000,  0.0000,  0.0000)
  58 H      6.851730    6.736656   20.967835    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786190    8.953739   20.027551    ( 0.0000,  0.0000,  0.0000)
  60 H      3.982932    9.039055   18.971309    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694766    7.959218   20.416528    ( 0.0000,  0.0000,  0.0000)
  62 H      1.020584    8.675780   18.958169    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656514    5.748483   20.507304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635752    7.377434   20.531437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.337913    2.149092   19.930842    ( 0.0000,  0.0000,  0.0000)
  66 O      3.996088    4.154368   20.027781    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111597    8.863611   19.936015    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914728    2.147731   21.071881    ( 0.0000,  0.0000,  0.0000)
  69 O      0.153296    6.830672   21.018903    ( 0.0000,  0.0000,  0.0000)
  70 O      3.802733    8.936227   19.950138    ( 0.0000,  0.0000,  0.0000)
  71 O      1.030675    4.490306   19.936754    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157969    6.556381   20.795389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:57:32  -1.86   +inf  -268.009583    34            
iter:   2  09:57:50  -2.28  -2.06  -267.275426    4             
iter:   3  09:58:08  -2.99  -2.15  -266.236447    4             
iter:   4  09:58:25  -2.65  -2.53  -265.821592    35            
iter:   5  09:58:43  -3.41  -2.60  -265.721413    3             
iter:   6  09:59:01  -3.72  -2.82  -265.687260    3             
iter:   7  09:59:19  -3.76  -2.98  -265.692987    3             
iter:   8  09:59:37  -3.90  -3.01  -265.664877    4             
iter:   9  09:59:54  -4.22  -3.16  -265.673423    3             
iter:  10  10:00:12  -4.41  -3.12  -265.659549    3             
iter:  11  10:00:30  -5.03  -3.54  -265.660627    3             
iter:  12  10:00:48  -5.31  -3.53  -265.661062    3             
iter:  13  10:01:06  -5.02  -3.68  -265.660972    3             
iter:  14  10:01:23  -5.77  -3.78  -265.661389    3             
iter:  15  10:01:41  -5.56  -3.98  -265.660400    2             
iter:  16  10:01:59  -6.10  -4.05  -265.660376    2             
iter:  17  10:02:17  -6.57  -4.27  -265.660200    3             
iter:  18  10:02:35  -7.31  -4.48  -265.660141    2             
iter:  19  10:02:52  -7.53  -4.61  -265.660121    2             

Converged after 19 iterations.

Dipole moment: (21.808298, 0.031029, -1.188666) |e|*Ang

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

Kinetic:       -611.185640
Potential:     +458.797973
External:        +0.000000
XC:            -123.921774
Entropy (-ST):   -0.555809
Local:          +10.927225
--------------------------
Free energy:   -265.938025
Extrapolated:  -265.660121

Fermi level: -3.30113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57673    0.23506
  0   295     -3.46920    0.21075
  0   296     -3.41794    0.19070
  0   297     -3.31898    0.13612

  1   294     -3.72454    0.24643
  1   295     -3.58362    0.23600
  1   296     -3.53261    0.22752
  1   297     -3.42582    0.19419


No gap

Forces in eV/Ang:
  0 Cu    0.01014   -0.00457    0.04223
  1 Cu    0.00712   -0.00400    0.03988
  2 Cu   -0.01456    0.00001    0.04061
  3 Cu   -0.00742    0.00508    0.04970
  4 Cu    0.04156   -0.00319   -0.01729
  5 Cu    0.00849   -0.02615    0.06416
  6 Cu   -0.02111    0.02581    0.12915
  7 Cu   -0.00657   -0.00627    0.04116
  8 Cu    0.01425   -0.03924   -0.06306
  9 Cu    0.00205    0.05190    0.08521
 10 Cu   -0.00237   -0.04600   -0.08291
 11 Cu    0.01553    0.01213    0.01962
 12 Cu   -0.01088    0.00070    0.03526
 13 Cu   -0.02366    0.05480    0.00374
 14 Cu    1.05944   -0.87428   -1.15654
 15 Cu    0.01630    0.04524   -0.01426
 16 Cu   -0.00084   -0.00427    0.03224
 17 Cu    0.00738    0.01438    0.03260
 18 Cu    0.00356   -0.00401    0.05171
 19 Cu   -0.00165    0.00834    0.04807
 20 Cu   -0.00230   -0.00467    0.04391
 21 Cu    0.03679   -0.03573   -0.00138
 22 Cu   -0.02657    0.00525    0.02173
 23 Cu   -0.05019   -0.01413    0.11865
 24 Cu    0.00607    0.01123   -0.05088
 25 Cu    0.02340   -0.00012   -0.07584
 26 Cu   -0.00594   -0.00999   -0.05173
 27 Cu    0.09369   -0.02309   -0.00736
 28 Cu    0.01117    0.02240   -0.02098
 29 Cu   -0.01062   -0.02558    0.00005
 30 Cu    0.00625    0.00726    0.05487
 31 Cu    0.00115   -0.00814    0.04069
 32 Cu    0.00290   -0.00352    0.01414
 33 Cu   -0.01495   -0.00508   -0.03221
 34 Cu   -0.00786    0.03986   -0.05248
 35 Cu   -0.00354    0.01867   -0.02564
 36 Cu   -0.08320   -0.08737   -0.05285
 37 Cu    0.03244    0.00430   -0.00643
 38 Cu   -0.00215   -0.00607    0.05629
 39 Cu   -0.00392    0.00931    0.05159
 40 Cu    0.00488    0.02003   -0.00830
 41 Cu    0.00078    0.02995   -0.01822
 42 Cu   -0.00699   -0.00482   -0.01572
 43 Cu    0.03376   -0.00901    0.08178
 44 Cu    0.00359   -0.05215    0.02564
 45 Cu   -0.00986   -0.08074    0.01734
 46 Cu   -0.03091    0.21490   -0.06962
 47 Cu    0.02482   -0.09476    0.00222
 48 H     0.07625   -0.01377   -0.06390
 49 H     0.11288   -0.06508    0.47453
 50 H    -0.26965    0.15943    0.35049
 51 H     0.79354   -0.23321    0.16258
 52 H    -1.08198    0.88203    0.65479
 53 H    -0.04579    0.18437   -0.02149
 54 H    -0.05114   -0.08999    0.66610
 55 H    -0.00316    0.11002    0.33088
 56 H     0.06118   -0.05464    0.18864
 57 H    -0.10298    0.08875    0.00296
 58 H    -0.05294   -0.02356   -0.05578
 59 H    -0.09825   -0.09842   -0.03609
 60 H    -0.17596   -0.09297    0.52553
 61 H    -0.07252   -0.03299   -0.03965
 62 H     0.00187   -0.00511    0.45861
 63 H    -0.23237   -0.54499   -0.14030
 64 H     0.16956   -0.63372    0.14609
 65 O     0.04539    0.06499   -0.50546
 66 O    -1.18991    1.14787   -0.93217
 67 O    -0.08889   -0.12445   -0.35991
 68 O     0.43232   -0.65024    0.07855
 69 O     0.04749    0.03792    0.21995
 70 O     0.23426   -0.39310   -0.61289
 71 O     0.34925   -0.20734   -0.56602
 72 O     0.23282    1.16601    0.17025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165872    1.481332   14.190425    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458962    3.705894   14.200839    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736311    1.486289   14.199450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.988377    3.721689   14.258463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333434    4.438740   16.285309    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023791    2.213520   16.287527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.825425    4.373994   16.383930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449490    2.186695   16.280861    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738575    5.924944   14.196207    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019006    8.151913   14.205995    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297742    5.925687   14.207941    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590921    8.156147   14.197255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587494    6.681188   16.282676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309942    8.905369   16.299438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045683    6.685317   16.299195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306075    1.475332   14.192739    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613877    3.716376   14.218559    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194693    4.441693   16.353959    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599239    2.214919   16.273401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171807    5.931706   14.204459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452600    8.120967   14.233241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732030    8.887572   16.270064    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477522    6.610734   16.448923    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172114    8.873268   16.270419    ( 0.0000,  0.0000,  0.0000)
  48 H      0.193882    1.276275   20.025272    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089091    2.154673   18.970779    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833367    2.108166   20.730496    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053849    4.192906   20.105968    ( 0.0000,  0.0000,  0.0000)
  52 H      2.768437    5.254969   17.449687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.534258    3.591039   20.055673    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998984    4.628371   18.962459    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496275    1.347081   20.695286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247876    3.341252   20.488995    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502620    5.963360   20.712862    ( 0.0000,  0.0000,  0.0000)
  58 H      6.853683    6.741013   20.965558    ( 0.0000,  0.0000,  0.0000)
  59 H      2.769323    8.939384   20.018745    ( 0.0000,  0.0000,  0.0000)
  60 H      3.964738    9.030092   18.981758    ( 0.0000,  0.0000,  0.0000)
  61 H      0.683295    7.948166   20.415717    ( 0.0000,  0.0000,  0.0000)
  62 H      1.014051    8.660490   18.974291    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664329    5.729274   20.521354    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632526    7.335526   20.541925    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369923    2.165004   19.916635    ( 0.0000,  0.0000,  0.0000)
  66 O      4.034447    4.242740   19.951236    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094977    8.835772   19.946989    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896346    2.182547   21.094349    ( 0.0000,  0.0000,  0.0000)
  69 O      0.147409    6.838009   21.025708    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814142    8.859017   19.924104    ( 0.0000,  0.0000,  0.0000)
  71 O      1.059022    4.498124   19.939742    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162567    6.554995   20.775646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:03:24  -1.74   +inf  -266.357338    35            
iter:   2  10:03:42  -3.06  -2.37  -266.098116    4             
iter:   3  10:03:59  -3.39  -2.46  -266.014429    4             
iter:   4  10:04:17  -3.11  -2.51  -265.909318    4             
iter:   5  10:04:35  -3.56  -2.67  -265.853118    3             
iter:   6  10:04:53  -4.10  -2.91  -265.845020    3             
iter:   7  10:05:11  -3.49  -2.97  -265.858249    3             
iter:   8  10:05:28  -4.49  -3.12  -265.838502    3             
iter:   9  10:05:46  -4.14  -3.28  -265.833050    2             
iter:  10  10:06:04  -5.02  -3.56  -265.831187    3             
iter:  11  10:06:22  -5.07  -3.63  -265.830585    3             
iter:  12  10:06:40  -5.73  -3.78  -265.830293    3             
iter:  13  10:06:57  -6.17  -3.82  -265.830340    3             
iter:  14  10:07:15  -5.87  -3.93  -265.830070    3             
iter:  15  10:07:33  -6.35  -3.94  -265.830138    3             
iter:  16  10:07:51  -6.80  -4.23  -265.830157    2             
iter:  17  10:08:09  -6.86  -4.41  -265.830059    2             
iter:  18  10:08:27  -6.70  -4.58  -265.830020    2             
iter:  19  10:08:44  -7.53  -4.66  -265.830020    2             

Converged after 19 iterations.

Dipole moment: (22.176399, 9.517447, -1.134085) |e|*Ang

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

Kinetic:       -609.112873
Potential:     +457.088598
External:        +0.000000
XC:            -124.500793
Entropy (-ST):   -0.548970
Local:          +10.969534
--------------------------
Free energy:   -266.104505
Extrapolated:  -265.830020

Fermi level: -3.26016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53645    0.23516
  0   295     -3.42459    0.20953
  0   296     -3.37835    0.19132
  0   297     -3.27167    0.13219

  1   294     -3.69559    0.24683
  1   295     -3.54192    0.23590
  1   296     -3.48788    0.22674
  1   297     -3.38482    0.19418


No gap

Forces in eV/Ang:
  0 Cu    0.00949   -0.00358    0.04155
  1 Cu    0.00717   -0.00419    0.04209
  2 Cu   -0.01188   -0.00026    0.04087
  3 Cu   -0.00561    0.00469    0.05038
  4 Cu    0.04306    0.01264   -0.00040
  5 Cu    0.00976   -0.04809    0.06178
  6 Cu   -0.02698    0.04366    0.15401
  7 Cu   -0.00663   -0.00986    0.01616
  8 Cu    0.01852   -0.03421   -0.03900
  9 Cu   -0.05419    0.00579    0.02613
 10 Cu   -0.00752   -0.05849   -0.07192
 11 Cu    0.17363   -0.07669   -0.28310
 12 Cu    0.16310    0.01248    0.07221
 13 Cu    0.11246   -0.21307    0.04401
 14 Cu   -0.48229    0.43431    0.22343
 15 Cu   -0.00285   -0.00685    0.00276
 16 Cu    0.00092   -0.00682    0.03085
 17 Cu    0.00789    0.01201    0.03681
 18 Cu    0.00331   -0.00516    0.05569
 19 Cu   -0.00317    0.00921    0.04830
 20 Cu   -0.00406   -0.00488    0.02450
 21 Cu    0.02711   -0.04362    0.01511
 22 Cu   -0.01736    0.00524    0.02176
 23 Cu   -0.03251    0.02582    0.09393
 24 Cu    0.01063    0.00478   -0.04197
 25 Cu    0.04016    0.01531   -0.05270
 26 Cu   -0.00740   -0.01221   -0.03659
 27 Cu    0.05880   -0.04205    0.01287
 28 Cu    0.01004    0.01886   -0.02638
 29 Cu   -0.02238   -0.05714   -0.00280
 30 Cu    0.00398    0.00835    0.05290
 31 Cu   -0.00087   -0.00604    0.04251
 32 Cu    0.00219   -0.00381   -0.01066
 33 Cu   -0.00838    0.00700   -0.02382
 34 Cu   -0.00416    0.03763   -0.03778
 35 Cu   -0.01422   -0.00171   -0.05607
 36 Cu    0.16392    0.02496   -0.00570
 37 Cu    0.03135   -0.02417    0.01234
 38 Cu   -0.00315   -0.00539    0.05807
 39 Cu   -0.00285    0.00866    0.05420
 40 Cu    0.01580    0.01564   -0.00294
 41 Cu   -0.00905    0.02215   -0.00366
 42 Cu   -0.00594   -0.00557    0.00439
 43 Cu    0.00219   -0.01402    0.03170
 44 Cu    0.00305   -0.00328   -0.04708
 45 Cu    0.02551   -0.03379    0.03456
 46 Cu    0.03580    0.06096   -0.19579
 47 Cu    0.00116   -0.00831    0.02572
 48 H    -0.07000    0.31304   -0.03542
 49 H    -0.05264   -0.00254   -0.10001
 50 H    -0.11318    0.38859    0.26989
 51 H    -0.24449    0.65938   -0.32946
 52 H    -0.21806   -0.04901   -0.42340
 53 H     0.57633    1.06388   -0.07239
 54 H     0.04884    0.11269    0.01109
 55 H    -0.20745    0.05893    0.28842
 56 H     0.88320    0.77678   -0.52911
 57 H     0.13754   -0.34022   -0.14441
 58 H    -0.33764   -0.01002   -0.04021
 59 H     0.91390   -0.28312   -0.03717
 60 H     0.16317    0.08464   -0.83076
 61 H    -0.21650   -0.36000    0.17900
 62 H    -0.02686   -0.08896    0.12872
 63 H    -0.20725   -0.41498   -0.16561
 64 H    -0.60284    0.57634   -0.26845
 65 O     0.20121   -0.39275    0.17951
 66 O    -0.77167   -0.88947    0.47094
 67 O     0.25801    0.53702   -0.33436
 68 O     0.28278   -0.90980   -0.11377
 69 O     0.05819    0.27625    0.36828
 70 O    -1.15870    0.12440    0.92450
 71 O    -0.40691   -1.30795    0.21308
 72 O     1.10662   -0.12183    0.67262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165443    1.482588   14.193659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457762    3.703650   14.197595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736413    1.487231   14.202806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.991774    3.719002   14.251582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330970    4.438634   16.287889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024554    2.212024   16.291993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.781731    4.409379   16.411460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449224    2.188649   16.285074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739806    5.926185   14.192842    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019195    8.152003   14.207585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297863    5.925967   14.210673    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590848    8.156514   14.199713    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585194    6.680661   16.285853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309204    8.904092   16.302184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043048    6.684469   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     6.306134    1.474368   14.195724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611279    3.714335   14.217311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194275    4.444689   16.349765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597268    2.215066   16.277884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169964    5.931928   14.201264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452269    8.126614   14.228507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732754    8.891383   16.273228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475366    6.610307   16.435939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170593    8.879176   16.273513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.187269    1.279485   20.029713    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088849    2.158304   18.967345    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839979    2.106364   20.714999    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028832    4.209858   20.088473    ( 0.0000,  0.0000,  0.0000)
  52 H      2.821299    5.209694   17.466973    ( 0.0000,  0.0000,  0.0000)
  53 H      0.546413    3.591985   20.055408    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004055    4.629605   18.955243    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489648    1.343812   20.678004    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264414    3.315847   20.492015    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506584    5.956236   20.710009    ( 0.0000,  0.0000,  0.0000)
  58 H      6.852932    6.739339   20.966433    ( 0.0000,  0.0000,  0.0000)
  59 H      2.775802    8.944898   20.022127    ( 0.0000,  0.0000,  0.0000)
  60 H      3.971727    9.033535   18.977744    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687701    7.952411   20.416028    ( 0.0000,  0.0000,  0.0000)
  62 H      1.016560    8.666363   18.968099    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661327    5.736652   20.515957    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633765    7.351623   20.537896    ( 0.0000,  0.0000,  0.0000)
  65 O      7.357628    2.158892   19.922092    ( 0.0000,  0.0000,  0.0000)
  66 O      4.019713    4.208796   19.980638    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101361    8.846465   19.942774    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903407    2.169174   21.085719    ( 0.0000,  0.0000,  0.0000)
  69 O      0.149670    6.835191   21.023094    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809759    8.888674   19.934104    ( 0.0000,  0.0000,  0.0000)
  71 O      1.048134    4.495121   19.938595    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160801    6.555528   20.783230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:15  -2.63   +inf  -266.023014    4             
iter:   2  10:09:33  -3.48  -2.59  -266.008622    4             
iter:   3  10:09:51  -3.74  -2.68  -265.963339    2             
iter:   4  10:10:09  -4.59  -2.80  -265.934125    2             
iter:   5  10:10:27  -3.70  -3.03  -265.926516    3             
iter:   6  10:10:44  -4.91  -3.26  -265.919475    3             
iter:   7  10:11:02  -4.40  -3.40  -265.919467    2             
iter:   8  10:11:20  -5.27  -3.56  -265.918426    3             
iter:   9  10:11:38  -5.62  -3.76  -265.917536    2             
iter:  10  10:11:56  -5.46  -3.86  -265.917238    2             
iter:  11  10:12:13  -5.77  -3.98  -265.917197    2             
iter:  12  10:12:31  -6.56  -4.17  -265.917300    2             
iter:  13  10:12:49  -6.53  -4.22  -265.917007    2             
iter:  14  10:13:07  -6.33  -4.36  -265.916946    2             
iter:  15  10:13:25  -7.09  -4.59  -265.916983    2             
iter:  16  10:13:42  -7.55  -4.76  -265.916997    2             

Converged after 16 iterations.

Dipole moment: (22.036364, 5.940109, -1.159418) |e|*Ang

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

Kinetic:       -610.414632
Potential:     +458.093726
External:        +0.000000
XC:            -124.265147
Entropy (-ST):   -0.550904
Local:          +10.944507
--------------------------
Free energy:   -266.192449
Extrapolated:  -265.916997

Fermi level: -3.27919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55492    0.23508
  0   295     -3.44488    0.20995
  0   296     -3.39671    0.19102
  0   297     -3.29307    0.13366

  1   294     -3.71169    0.24673
  1   295     -3.56100    0.23591
  1   296     -3.50886    0.22715
  1   297     -3.40394    0.19422


No gap

Forces in eV/Ang:
  0 Cu    0.00955   -0.00497    0.04222
  1 Cu    0.00711   -0.00482    0.04142
  2 Cu   -0.01292   -0.00123    0.04079
  3 Cu   -0.00653    0.00381    0.05018
  4 Cu    0.04330    0.00645   -0.00651
  5 Cu    0.00975   -0.04056    0.06290
  6 Cu   -0.02597    0.03701    0.14622
  7 Cu   -0.00685   -0.00876    0.02607
  8 Cu    0.01665   -0.03589   -0.04721
  9 Cu   -0.03024    0.02321    0.04901
 10 Cu   -0.00472   -0.05368   -0.07528
 11 Cu    0.10106   -0.03665   -0.13941
 12 Cu    0.07984    0.00645    0.05742
 13 Cu    0.04759   -0.08397    0.02886
 14 Cu   -0.00591    0.03263   -0.11820
 15 Cu    0.00632    0.01191   -0.00248
 16 Cu    0.00033   -0.00480    0.03158
 17 Cu    0.00788    0.01374    0.03523
 18 Cu    0.00354   -0.00379    0.05496
 19 Cu   -0.00246    0.00971    0.04873
 20 Cu   -0.00365   -0.00516    0.03150
 21 Cu    0.03090   -0.04009    0.00901
 22 Cu   -0.02179    0.00669    0.02191
 23 Cu   -0.03792    0.00988    0.10286
 24 Cu    0.00902    0.00755   -0.04375
 25 Cu    0.03303    0.00936   -0.06050
 26 Cu   -0.00800   -0.01200   -0.04158
 27 Cu    0.06972   -0.03390    0.00547
 28 Cu    0.00964    0.02009   -0.02436
 29 Cu   -0.01538   -0.04399   -0.00238
 30 Cu    0.00508    0.00695    0.05376
 31 Cu    0.00015   -0.00773    0.04186
 32 Cu    0.00220   -0.00462   -0.00197
 33 Cu   -0.01046    0.00203   -0.02716
 34 Cu   -0.00598    0.03865   -0.04216
 35 Cu   -0.01079    0.00647   -0.04285
 36 Cu    0.07909   -0.01920   -0.01890
 37 Cu    0.03080   -0.01398    0.00571
 38 Cu   -0.00294   -0.00474    0.05731
 39 Cu   -0.00356    0.00993    0.05351
 40 Cu    0.01156    0.01737   -0.00599
 41 Cu   -0.00494    0.02460   -0.00973
 42 Cu   -0.00557   -0.00418   -0.00350
 43 Cu    0.01334   -0.01176    0.05142
 44 Cu    0.00388   -0.02202   -0.01759
 45 Cu    0.01318   -0.05244    0.02778
 46 Cu    0.02801    0.06534   -0.11544
 47 Cu    0.00979   -0.04357    0.01630
 48 H    -0.01669    0.18847   -0.04761
 49 H     0.01518   -0.02399    0.11675
 50 H    -0.17343    0.29865    0.29913
 51 H     0.05793    0.33114   -0.13720
 52 H    -0.42529    0.23575   -0.26191
 53 H     0.33649    0.75417   -0.05711
 54 H     0.01498    0.03575    0.26325
 55 H    -0.12790    0.07202    0.30018
 56 H     0.52391    0.50306   -0.25658
 57 H     0.04330   -0.17177   -0.08570
 58 H    -0.22724   -0.01596   -0.04521
 59 H     0.53914   -0.19663   -0.03890
 60 H     0.03596   -0.00631   -0.30761
 61 H    -0.15806   -0.22907    0.09274
 62 H    -0.01606   -0.05659    0.25757
 63 H    -0.22280   -0.47449   -0.15695
 64 H    -0.27975    0.08898   -0.10874
 65 O     0.14245   -0.20951   -0.07828
 66 O    -0.78469   -0.13982   -0.03081
 67 O     0.12235    0.28453   -0.33956
 68 O     0.33664   -0.81580   -0.04328
 69 O     0.05638    0.17283    0.30850
 70 O    -0.63323   -0.03299    0.33532
 71 O    -0.11770   -0.91394   -0.08692
 72 O     0.74051    0.40350    0.48363

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |   O|                  |  
 |    HH O     OH O   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu        |  
 |    | H  Hu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.167564    1.477490   14.185102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456537    3.708924   14.206741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735855    1.480764   14.191264    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997631    3.718656   14.245865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341506    4.439513   16.290845    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028181    2.205757   16.289884    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.816149    4.384762   16.384400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450238    2.187797   16.280132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734436    5.925397   14.207605    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019826    8.152624   14.201297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300982    5.926585   14.201467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590190    8.154887   14.192672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594858    6.677776   16.282835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310956    8.907352   16.296814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.044657    6.681055   16.298712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305464    1.479334   14.187868    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613119    3.717354   14.214370    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.202891    4.439477   16.352347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602758    2.213775   16.273471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173657    5.930570   14.210362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453014    8.117746   14.232374    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733143    8.881548   16.272519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.480987    6.616191   16.438763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173457    8.867750   16.271714    ( 0.0000,  0.0000,  0.0000)
  48 H      0.204829    1.276358   20.019700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089971    2.150279   18.970474    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843639    2.130342   20.749001    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026080    4.225879   20.096541    ( 0.0000,  0.0000,  0.0000)
  52 H      2.731648    5.273937   17.401834    ( 0.0000,  0.0000,  0.0000)
  53 H      0.548245    3.633775   20.052118    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996141    4.632618   18.972208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473680    1.322453   20.710699    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311502    3.363531   20.477830    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505518    5.951885   20.706455    ( 0.0000,  0.0000,  0.0000)
  58 H      6.842943    6.741732   20.961668    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794251    8.917902   20.013798    ( 0.0000,  0.0000,  0.0000)
  60 H      3.965949    9.027979   18.946454    ( 0.0000,  0.0000,  0.0000)
  61 H      0.670871    7.932230   20.420872    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011808    8.653655   18.995442    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661415    5.708388   20.519154    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618778    7.325808   20.539011    ( 0.0000,  0.0000,  0.0000)
  65 O      7.372640    2.166714   19.920204    ( 0.0000,  0.0000,  0.0000)
  66 O      4.000718    4.222895   19.952568    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101334    8.852272   19.923925    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891708    2.186397   21.105064    ( 0.0000,  0.0000,  0.0000)
  69 O      0.141994    6.849494   21.053642    ( 0.0000,  0.0000,  0.0000)
  70 O      3.782085    8.852026   19.960680    ( 0.0000,  0.0000,  0.0000)
  71 O      1.074929    4.441799   19.946368    ( 0.0000,  0.0000,  0.0000)
  72 O      5.200022    6.583762   20.800584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:13  -2.01   +inf  -266.769029    33            
iter:   2  10:14:31  -2.69  -2.20  -266.413652    4             
iter:   3  10:14:49  -3.37  -2.31  -266.063932    3             
iter:   4  10:15:07  -3.14  -2.54  -265.925415    4             
iter:   5  10:15:25  -3.45  -2.70  -265.863439    3             
iter:   6  10:15:42  -3.99  -2.85  -265.844797    3             
iter:   7  10:16:00  -3.72  -2.98  -265.850327    3             
iter:   8  10:16:18  -4.54  -3.09  -265.834317    3             
iter:   9  10:16:36  -4.88  -3.37  -265.835204    3             
iter:  10  10:16:54  -4.58  -3.31  -265.832989    3             
iter:  11  10:17:11  -5.70  -3.59  -265.832734    3             
iter:  12  10:17:29  -5.02  -3.66  -265.831796    2             
iter:  13  10:17:47  -5.44  -3.75  -265.832100    3             
iter:  14  10:18:05  -6.11  -3.94  -265.831926    3             
iter:  15  10:18:23  -6.17  -4.11  -265.831617    2             
iter:  16  10:18:41  -6.47  -4.22  -265.831483    2             
iter:  17  10:18:58  -7.53  -4.34  -265.831479    2             

Converged after 17 iterations.

Dipole moment: (22.209752, 9.687371, -1.170274) |e|*Ang

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

Kinetic:       -611.010829
Potential:     +458.395772
External:        +0.000000
XC:            -123.926382
Entropy (-ST):   -0.549414
Local:          +10.984668
--------------------------
Free energy:   -266.106186
Extrapolated:  -265.831479

Fermi level: -3.28757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.56392    0.23517
  0   295     -3.45508    0.21056
  0   296     -3.40444    0.19073
  0   297     -3.30068    0.13319

  1   294     -3.72228    0.24681
  1   295     -3.57084    0.23610
  1   296     -3.51543    0.22677
  1   297     -3.41059    0.19346


No gap

Forces in eV/Ang:
  0 Cu    0.01026   -0.00418    0.04272
  1 Cu    0.00650   -0.00432    0.04167
  2 Cu   -0.01077   -0.00124    0.03945
  3 Cu   -0.00468    0.00535    0.04985
  4 Cu    0.03094    0.01843   -0.00255
  5 Cu    0.00698   -0.05594    0.04142
  6 Cu   -0.01973    0.04356    0.12675
  7 Cu   -0.00219   -0.01257   -0.00546
  8 Cu    0.01061   -0.01619    0.00091
  9 Cu   -0.00836   -0.03800   -0.02006
 10 Cu   -0.00448   -0.01869   -0.00410
 11 Cu    0.10385   -0.05403   -0.15940
 12 Cu    0.09420   -0.00437    0.02417
 13 Cu    0.06312   -0.12259    0.00494
 14 Cu   -0.31886    0.29830    0.14170
 15 Cu    0.02853   -0.04184   -0.00769
 16 Cu    0.00124   -0.00624    0.02960
 17 Cu    0.00782    0.01106    0.03750
 18 Cu    0.00297   -0.00432    0.05591
 19 Cu   -0.00372    0.00951    0.04954
 20 Cu   -0.00369   -0.00376    0.00389
 21 Cu    0.01313   -0.03134    0.01687
 22 Cu   -0.00847    0.00900    0.01354
 23 Cu    0.02389    0.00422    0.01736
 24 Cu    0.01122   -0.00684   -0.01038
 25 Cu    0.01643    0.00877   -0.00096
 26 Cu   -0.00258   -0.00384   -0.00248
 27 Cu    0.00514   -0.02727    0.00889
 28 Cu    0.00957   -0.01771   -0.03287
 29 Cu    0.03460   -0.02922   -0.01210
 30 Cu    0.00210    0.00761    0.05242
 31 Cu   -0.00114   -0.00466    0.04254
 32 Cu    0.00125   -0.00558   -0.02674
 33 Cu   -0.00128    0.00957   -0.02497
 34 Cu    0.00833    0.01032   -0.00473
 35 Cu   -0.00206   -0.01316   -0.02576
 36 Cu    0.10807    0.04232    0.01067
 37 Cu    0.02432   -0.01766   -0.00152
 38 Cu   -0.00306   -0.00515    0.05943
 39 Cu   -0.00232    0.00771    0.05541
 40 Cu    0.01691    0.00900   -0.00590
 41 Cu   -0.01021    0.01048    0.00011
 42 Cu   -0.00106   -0.00431    0.02339
 43 Cu   -0.02009   -0.00791   -0.02798
 44 Cu   -0.00062    0.02347   -0.05046
 45 Cu    0.03461    0.00237    0.02557
 46 Cu   -0.01618    0.19333   -0.26079
 47 Cu    0.00028    0.02579    0.00321
 48 H    -0.11940    0.36838   -0.03524
 49 H    -0.01858   -0.00201    0.11459
 50 H    -0.46352    0.14297    0.33467
 51 H    -0.38020    0.15528   -0.01632
 52 H    -0.21644   -0.17137   -0.23002
 53 H    -0.90835   -1.48661    0.26810
 54 H     0.06574   -0.03425    0.36955
 55 H     0.31063    0.91434    0.55422
 56 H     0.15463    0.27734   -0.20375
 57 H    -0.24381    0.74629    0.33724
 58 H    -0.23601    0.12827   -0.00335
 59 H    -1.10633   -0.05598    0.14934
 60 H    -0.34161   -0.40460    2.04188
 61 H    -0.01238    0.19521    0.01385
 62 H    -0.17646   -0.37220   -1.66340
 63 H     0.95523    1.06354    0.40130
 64 H    -0.32180    0.56773   -0.13752
 65 O     0.08120   -0.53273   -0.05440
 66 O     0.03280    0.25286   -0.01259
 67 O    -0.08701    0.06235    1.73753
 68 O     0.30795   -1.45449   -0.54934
 69 O     0.58323   -0.89757   -0.42802
 70 O     1.57289    0.42110   -2.16253
 71 O     1.06302    1.85167   -0.45846
 72 O    -0.56770   -1.94308   -0.17316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166305    1.480516   14.190182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457264    3.705793   14.201311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736186    1.484603   14.198116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.994154    3.718861   14.249258    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335252    4.438991   16.289090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026028    2.209477   16.291136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.795717    4.399376   16.400464    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449636    2.188303   16.283066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737624    5.925865   14.198841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019451    8.152255   14.205030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299130    5.926218   14.206932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590581    8.155853   14.196852    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589121    6.679489   16.284627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309916    8.905417   16.300001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043702    6.683082   16.299585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305861    1.476386   14.192532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612027    3.715561   14.216116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197776    4.442571   16.350814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599499    2.214542   16.276091    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171465    5.931376   14.204961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452572    8.123011   14.230078    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732912    8.887386   16.272940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477650    6.612698   16.437086    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171756    8.874533   16.272782    ( 0.0000,  0.0000,  0.0000)
  48 H      0.194405    1.278214   20.025644    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089305    2.155043   18.968617    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841466    2.116107   20.728816    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027714    4.216368   20.091752    ( 0.0000,  0.0000,  0.0000)
  52 H      2.784869    5.235800   17.440503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.547158    3.608967   20.054071    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000839    4.630830   18.962137    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483159    1.335133   20.691290    ( 0.0000,  0.0000,  0.0000)
  56 H      4.283548    3.335223   20.486251    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506151    5.954468   20.708565    ( 0.0000,  0.0000,  0.0000)
  58 H      6.848873    6.740311   20.964497    ( 0.0000,  0.0000,  0.0000)
  59 H      2.783299    8.933928   20.018743    ( 0.0000,  0.0000,  0.0000)
  60 H      3.969379    9.031277   18.965029    ( 0.0000,  0.0000,  0.0000)
  61 H      0.680862    7.944211   20.417997    ( 0.0000,  0.0000,  0.0000)
  62 H      1.014629    8.661199   18.979210    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661363    5.725167   20.517256    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627675    7.341133   20.538349    ( 0.0000,  0.0000,  0.0000)
  65 O      7.363728    2.162071   19.921325    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011994    4.214525   19.969232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101350    8.848825   19.935114    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898653    2.176173   21.093580    ( 0.0000,  0.0000,  0.0000)
  69 O      0.146551    6.841003   21.035507    ( 0.0000,  0.0000,  0.0000)
  70 O      3.798514    8.873782   19.944903    ( 0.0000,  0.0000,  0.0000)
  71 O      1.059022    4.473454   19.941753    ( 0.0000,  0.0000,  0.0000)
  72 O      5.176738    6.567001   20.790282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:29  -2.50   +inf  -266.682912    3             
iter:   2  10:19:47  -2.45  -2.14  -267.188019    34            
iter:   3  10:20:05  -2.62  -2.17  -266.485599    4             
iter:   4  10:20:23  -3.52  -2.36  -266.119992    3             
iter:   5  10:20:41  -3.57  -2.74  -266.037193    4             
iter:   6  10:20:58  -3.96  -2.91  -266.013320    3             
iter:   7  10:21:16  -4.39  -3.01  -266.004251    3             
iter:   8  10:21:34  -4.36  -3.22  -266.002527    3             
iter:   9  10:21:52  -5.07  -3.38  -266.003397    3             
iter:  10  10:22:10  -4.57  -3.32  -265.999474    3             
iter:  11  10:22:27  -6.25  -3.85  -265.999328    2             
iter:  12  10:22:45  -5.99  -3.89  -265.999113    2             
iter:  13  10:23:03  -5.79  -4.00  -265.999300    3             
iter:  14  10:23:21  -6.27  -4.05  -265.999016    2             
iter:  15  10:23:39  -7.22  -4.17  -265.998982    2             
iter:  16  10:23:56  -6.61  -4.35  -265.998986    2             
iter:  17  10:24:14  -7.62  -4.60  -265.999010    2             

Converged after 17 iterations.

Dipole moment: (22.104173, 7.487388, -1.163464) |e|*Ang

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

Kinetic:       -611.144822
Potential:     +458.544563
External:        +0.000000
XC:            -124.082322
Entropy (-ST):   -0.550078
Local:          +10.958611
--------------------------
Free energy:   -266.274049
Extrapolated:  -265.999010

Fermi level: -3.28236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55834    0.23512
  0   295     -3.44874    0.21019
  0   296     -3.39958    0.19089
  0   297     -3.29585    0.13342

  1   294     -3.71629    0.24678
  1   295     -3.56466    0.23598
  1   296     -3.51135    0.22701
  1   297     -3.40643    0.19392


No gap

Forces in eV/Ang:
  0 Cu    0.01021   -0.00421    0.04219
  1 Cu    0.00737   -0.00456    0.04108
  2 Cu   -0.01247   -0.00085    0.04006
  3 Cu   -0.00578    0.00458    0.05001
  4 Cu    0.03822    0.01195   -0.00486
  5 Cu    0.00883   -0.04680    0.05547
  6 Cu   -0.02375    0.03976    0.13870
  7 Cu   -0.00524   -0.01014    0.01353
  8 Cu    0.01401   -0.02701   -0.02613
  9 Cu   -0.02207   -0.00289    0.02016
 10 Cu   -0.00591   -0.03858   -0.04916
 11 Cu    0.10000   -0.04255   -0.14613
 12 Cu    0.08401    0.00357    0.04260
 13 Cu    0.05100   -0.09640    0.02580
 14 Cu   -0.14083    0.14715    0.00369
 15 Cu    0.01460   -0.00933   -0.00762
 16 Cu    0.00082   -0.00591    0.03012
 17 Cu    0.00758    0.01232    0.03603
 18 Cu    0.00373   -0.00437    0.05589
 19 Cu   -0.00261    0.00935    0.04931
 20 Cu   -0.00407   -0.00468    0.02114
 21 Cu    0.02281   -0.03654    0.01255
 22 Cu   -0.01607    0.00746    0.01888
 23 Cu   -0.01206    0.00736    0.06333
 24 Cu    0.01049    0.00096   -0.03364
 25 Cu    0.02650    0.00960   -0.03605
 26 Cu   -0.00562   -0.00849   -0.02483
 27 Cu    0.03999   -0.03151    0.00163
 28 Cu    0.01034    0.00588   -0.02539
 29 Cu    0.00759   -0.03966   -0.00463
 30 Cu    0.00393    0.00777    0.05310
 31 Cu   -0.00089   -0.00630    0.04200
 32 Cu    0.00188   -0.00464   -0.01165
 33 Cu   -0.00637    0.00551   -0.02589
 34 Cu    0.00147    0.02615   -0.02905
 35 Cu   -0.00476   -0.00135   -0.03400
 36 Cu    0.09331    0.00353   -0.01046
 37 Cu    0.03103   -0.01485   -0.00285
 38 Cu   -0.00353   -0.00517    0.05857
 39 Cu   -0.00315    0.00897    0.05502
 40 Cu    0.01430    0.01350   -0.00555
 41 Cu   -0.00721    0.01815   -0.00486
 42 Cu   -0.00329   -0.00427    0.00882
 43 Cu   -0.00142   -0.00993    0.01664
 44 Cu    0.00111   -0.00419   -0.03159
 45 Cu    0.02180   -0.02855    0.03308
 46 Cu    0.01405    0.09078   -0.15961
 47 Cu    0.00513   -0.01438    0.00190
 48 H    -0.06231    0.26309   -0.04409
 49 H     0.00005   -0.01456    0.11369
 50 H    -0.29182    0.23450    0.31083
 51 H    -0.12265    0.25888   -0.09582
 52 H    -0.33323    0.08150   -0.28321
 53 H    -0.06892   -0.06985    0.05847
 54 H     0.03009    0.00815    0.28721
 55 H     0.06098    0.42781    0.41270
 56 H     0.37563    0.39798   -0.23087
 57 H    -0.07926    0.21745    0.08287
 58 H    -0.23804    0.04177   -0.03116
 59 H    -0.06672   -0.14514    0.04399
 60 H    -0.13098   -0.17389    0.76581
 61 H    -0.09244   -0.03919    0.04787
 62 H    -0.07277   -0.16049   -0.46800
 63 H     0.31929    0.24936    0.10697
 64 H    -0.30664    0.31616   -0.12590
 65 O     0.09720   -0.36608   -0.07322
 66 O    -0.42814    0.03802   -0.01764
 67 O     0.00438    0.15714    0.44435
 68 O     0.32881   -1.09485   -0.26380
 69 O     0.29531   -0.26923    0.00459
 70 O     0.21781    0.18052   -0.79470
 71 O     0.25440    0.11357   -0.20473
 72 O     0.16185   -0.66626    0.18772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170141    1.471810   14.177055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454385    3.712422   14.214957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734999    1.473350   14.179389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009155    3.715304   14.231000    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.355600    4.440399   16.295935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034648    2.193895   16.290090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.824557    4.383094   16.370696    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452265    2.186182   16.275747    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729893    5.925064   14.223056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021068    8.153049   14.194254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305120    5.927722   14.192325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589339    8.153102   14.185802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604581    6.673323   16.280620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313035    8.909946   16.290934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046893    6.675660   16.297166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305171    1.484806   14.179986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614247    3.719427   14.209869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.216424    4.436238   16.353677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609207    2.211821   16.269785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176205    5.928862   14.218005    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453612    8.110932   14.232922    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735125    8.872341   16.274427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.486078    6.627393   16.428449    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175980    8.858406   16.270286    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217548    1.287144   20.009121    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090420    2.142760   18.978076    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830398    2.162484   20.793735    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011704    4.257274   20.095547    ( 0.0000,  0.0000,  0.0000)
  52 H      2.645614    5.322094   17.325779    ( 0.0000,  0.0000,  0.0000)
  53 H      0.534555    3.640347   20.056099    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992191    4.634822   19.003782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.464959    1.332464   20.761424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372179    3.434909   20.445292    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497029    5.971640   20.712802    ( 0.0000,  0.0000,  0.0000)
  58 H      6.822953    6.748173   20.956285    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785016    8.887172   20.011811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.949208    9.008628   18.992467    ( 0.0000,  0.0000,  0.0000)
  61 H      0.653797    7.919352   20.426346    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002337    8.631392   18.972112    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698033    5.722733   20.536106    ( 0.0000,  0.0000,  0.0000)
  64 H      4.591829    7.324178   20.534635    ( 0.0000,  0.0000,  0.0000)
  65 O      7.384873    2.152173   19.916365    ( 0.0000,  0.0000,  0.0000)
  66 O      3.967389    4.215091   19.946134    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097764    8.861678   19.954227    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895845    2.144299   21.100101    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156189    6.832478   21.071245    ( 0.0000,  0.0000,  0.0000)
  70 O      3.799715    8.841263   19.907923    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126024    4.433381   19.937769    ( 0.0000,  0.0000,  0.0000)
  72 O      5.219782    6.542589   20.815296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:24:45  -1.85   +inf  -266.465918    3             
iter:   2  10:25:03  -2.93  -2.28  -266.354541    4             
iter:   3  10:25:21  -3.12  -2.30  -266.205821    3             
iter:   4  10:25:39  -3.57  -2.40  -266.035389    3             
iter:   5  10:25:57  -2.92  -2.55  -265.963371    4             
iter:   6  10:26:14  -3.50  -2.76  -265.907494    3             
iter:   7  10:26:32  -4.06  -2.96  -265.906272    2             
iter:   8  10:26:50  -4.00  -3.05  -265.906343    3             
iter:   9  10:27:08  -4.47  -3.30  -265.893244    2             
iter:  10  10:27:26  -5.04  -3.41  -265.891203    2             
iter:  11  10:27:43  -5.48  -3.50  -265.890838    2             
iter:  12  10:28:01  -4.98  -3.58  -265.891354    3             
iter:  13  10:28:19  -6.07  -3.89  -265.890879    2             
iter:  14  10:28:37  -5.88  -4.01  -265.890535    2             
iter:  15  10:28:55  -5.68  -4.07  -265.890628    3             
iter:  16  10:29:12  -7.02  -4.32  -265.890543    2             
iter:  17  10:29:30  -6.27  -4.41  -265.890450    2             
iter:  18  10:29:48  -7.61  -4.56  -265.890445    2             

Converged after 18 iterations.

Dipole moment: (21.678564, 11.376042, -1.142507) |e|*Ang

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

Kinetic:       -604.707275
Potential:     +453.958299
External:        +0.000000
XC:            -125.846542
Entropy (-ST):   -0.544321
Local:          +10.977235
--------------------------
Free energy:   -266.162605
Extrapolated:  -265.890445

Fermi level: -3.26693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54367    0.23522
  0   295     -3.43587    0.21104
  0   296     -3.38405    0.19084
  0   297     -3.28118    0.13389

  1   294     -3.69904    0.24672
  1   295     -3.55173    0.23630
  1   296     -3.49405    0.22662
  1   297     -3.38700    0.19216


No gap

Forces in eV/Ang:
  0 Cu    0.00993   -0.00349    0.03770
  1 Cu    0.00685   -0.00434    0.03820
  2 Cu   -0.01000   -0.00159    0.03829
  3 Cu   -0.00420    0.00564    0.04678
  4 Cu    0.01520    0.02732   -0.00727
  5 Cu    0.00490   -0.07036    0.01105
  6 Cu   -0.00912    0.04616    0.08863
  7 Cu    0.00154   -0.01666   -0.04220
  8 Cu    0.00092    0.00602    0.05143
  9 Cu    0.03636   -0.09145   -0.08151
 10 Cu    0.00016    0.02297    0.07510
 11 Cu    0.04485   -0.03759   -0.06951
 12 Cu    0.03663   -0.02402   -0.02891
 13 Cu    0.03163   -0.04524   -0.03113
 14 Cu   -0.30017    0.27993    0.15851
 15 Cu    0.05143   -0.07556   -0.01636
 16 Cu    0.00206   -0.00773    0.02544
 17 Cu    0.00823    0.01067    0.03837
 18 Cu    0.00269   -0.00460    0.05732
 19 Cu   -0.00426    0.00975    0.04839
 20 Cu   -0.00503   -0.00323   -0.02811
 21 Cu   -0.00606   -0.01551    0.01737
 22 Cu    0.00495    0.01175   -0.00144
 23 Cu    0.09046   -0.01823   -0.08399
 24 Cu    0.00984   -0.02090    0.02724
 25 Cu   -0.00449    0.00101    0.06426
 26 Cu    0.00667    0.00371    0.04052
 27 Cu   -0.05709   -0.00406    0.00742
 28 Cu    0.03393   -0.06343   -0.03966
 29 Cu    0.09367   -0.01194   -0.02478
 30 Cu    0.00152    0.00797    0.04833
 31 Cu   -0.00195   -0.00367    0.03929
 32 Cu    0.00090   -0.00826   -0.05429
 33 Cu    0.00964    0.01612   -0.02897
 34 Cu    0.02687   -0.02877    0.03443
 35 Cu    0.01677   -0.02890    0.00975
 36 Cu    0.05430    0.06602    0.00739
 37 Cu    0.02791   -0.01492   -0.02223
 38 Cu   -0.00332   -0.00517    0.05841
 39 Cu   -0.00241    0.00725    0.05704
 40 Cu    0.02313   -0.00031   -0.01054
 41 Cu   -0.01461   -0.00566    0.00504
 42 Cu    0.00590   -0.00316    0.04996
 43 Cu   -0.04960   -0.00393   -0.10783
 44 Cu   -0.00337    0.06863   -0.07344
 45 Cu    0.04007    0.04879   -0.02648
 46 Cu   -0.07593    0.49259   -0.46370
 47 Cu   -0.01655    0.08897   -0.00683
 48 H     0.16330   -0.14552    0.07277
 49 H    -0.11332   -0.02078   -0.16991
 50 H     0.52440   -0.45009   -0.18484
 51 H    -1.03312   -0.26182    0.32712
 52 H    -0.10139   -0.59672    0.09769
 53 H    -0.18791   -0.65906    0.21999
 54 H    -0.02481    0.32312   -1.05538
 55 H    -0.05289   -0.69752   -0.40652
 56 H    -0.38271   -0.56574    0.32244
 57 H     0.24709   -0.36067   -0.07567
 58 H     0.66935    0.04591    0.14458
 59 H    -0.05166   -0.10003    0.01197
 60 H     0.40572    0.37024   -2.17353
 61 H     0.16142    0.30722    0.14904
 62 H     0.10837    0.27539    0.87331
 63 H     0.22536   -0.24933   -0.01004
 64 H     1.14051   -1.02500    0.43311
 65 O    -0.18128    0.26694    0.17374
 66 O     1.00433    1.29940   -0.84509
 67 O    -0.26064   -0.85874   -0.88057
 68 O    -0.03468    0.85262    0.83502
 69 O    -0.92001    0.28152   -0.27395
 70 O    -0.35302   -0.50160    2.29939
 71 O     0.27128    0.61193    1.00846
 72 O    -1.31098    1.34407   -0.45398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167866    1.476974   14.184841    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456093    3.708490   14.206863    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735703    1.480024   14.190496    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000257    3.717414   14.241830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.343531    4.439564   16.291875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029536    2.203137   16.290711    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807451    4.392751   16.388352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450706    2.187440   16.280088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734478    5.925539   14.208693    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020109    8.152578   14.200645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301567    5.926830   14.200988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590076    8.154733   14.192356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595411    6.676980   16.282997    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311185    8.907260   16.296312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045000    6.680062   16.298601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305580    1.479812   14.187427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612930    3.717134   14.213574    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.205364    4.439994   16.351979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603449    2.213435   16.273525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173393    5.930353   14.210269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452995    8.118096   14.231235    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733812    8.881265   16.273545    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481079    6.618677   16.433572    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173475    8.867971   16.271766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.203821    1.281848   20.018921    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089759    2.150045   18.972466    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836962    2.134977   20.755230    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021200    4.233012   20.093296    ( 0.0000,  0.0000,  0.0000)
  52 H      2.728209    5.270911   17.393824    ( 0.0000,  0.0000,  0.0000)
  53 H      0.542030    3.621735   20.054896    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997320    4.632454   18.979081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475754    1.334047   20.719826    ( 0.0000,  0.0000,  0.0000)
  56 H      4.319611    3.375783   20.469585    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502439    5.961455   20.710289    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838327    6.743510   20.961155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.783998    8.914904   20.015922    ( 0.0000,  0.0000,  0.0000)
  60 H      3.961172    9.022061   18.976193    ( 0.0000,  0.0000,  0.0000)
  61 H      0.669850    7.934096   20.421394    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009628    8.649071   18.976322    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676283    5.724177   20.524926    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613090    7.334234   20.536838    ( 0.0000,  0.0000,  0.0000)
  65 O      7.372331    2.158044   19.919307    ( 0.0000,  0.0000,  0.0000)
  66 O      3.993845    4.214755   19.959834    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099891    8.854055   19.942891    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897511    2.163204   21.096233    ( 0.0000,  0.0000,  0.0000)
  69 O      0.150473    6.837534   21.050048    ( 0.0000,  0.0000,  0.0000)
  70 O      3.799003    8.860551   19.929856    ( 0.0000,  0.0000,  0.0000)
  71 O      1.086284    4.457149   19.940132    ( 0.0000,  0.0000,  0.0000)
  72 O      5.194252    6.557068   20.800459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:19  -2.26   +inf  -266.269263    3             
iter:   2  10:30:37  -3.66  -2.61  -266.204883    3             
iter:   3  10:30:55  -3.45  -2.67  -266.198948    3             
iter:   4  10:31:12  -3.25  -2.65  -266.165089    2             
iter:   5  10:31:30  -3.72  -2.90  -266.110629    3             
iter:   6  10:31:48  -4.05  -3.08  -266.111723    3             
iter:   7  10:32:06  -4.53  -3.23  -266.104003    3             
iter:   8  10:32:24  -4.83  -3.46  -266.100662    3             
iter:   9  10:32:42  -5.79  -3.57  -266.100351    2             
iter:  10  10:32:59  -5.60  -3.64  -266.100000    2             
iter:  11  10:33:17  -5.65  -3.74  -266.100198    2             
iter:  12  10:33:35  -5.88  -3.88  -266.100027    3             
iter:  13  10:33:53  -5.41  -4.11  -266.100178    2             
iter:  14  10:34:11  -6.84  -4.18  -266.100036    2             
iter:  15  10:34:28  -5.88  -4.24  -266.099849    2             
iter:  16  10:34:46  -7.15  -4.54  -266.099859    2             
iter:  17  10:35:04  -7.52  -4.56  -266.099835    2             

Converged after 17 iterations.

Dipole moment: (21.933476, 9.100853, -1.159135) |e|*Ang

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

Kinetic:       -608.642585
Potential:     +456.688446
External:        +0.000000
XC:            -124.827946
Entropy (-ST):   -0.547265
Local:          +10.955882
--------------------------
Free energy:   -266.373468
Extrapolated:  -266.099835

Fermi level: -3.27950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55589    0.23517
  0   295     -3.44684    0.21051
  0   296     -3.39660    0.19083
  0   297     -3.29323    0.13357

  1   294     -3.71347    0.24678
  1   295     -3.56276    0.23610
  1   296     -3.50770    0.22684
  1   297     -3.40212    0.19329


No gap

Forces in eV/Ang:
  0 Cu    0.01068   -0.00305    0.04010
  1 Cu    0.00725   -0.00446    0.04017
  2 Cu   -0.01156   -0.00052    0.03875
  3 Cu   -0.00465    0.00490    0.04794
  4 Cu    0.03064    0.01708   -0.00618
  5 Cu    0.00759   -0.05567    0.03778
  6 Cu   -0.01827    0.04132    0.11944
  7 Cu   -0.00181   -0.01152   -0.00840
  8 Cu    0.00769   -0.01423    0.00416
  9 Cu    0.00139   -0.03686   -0.01900
 10 Cu   -0.00159   -0.01473    0.00313
 11 Cu    0.07796   -0.04236   -0.11531
 12 Cu    0.06741   -0.00855    0.01497
 13 Cu    0.04143   -0.07602   -0.00240
 14 Cu   -0.21717    0.20926    0.08379
 15 Cu    0.02980   -0.03457   -0.00908
 16 Cu    0.00121   -0.00712    0.02765
 17 Cu    0.00723    0.01124    0.03581
 18 Cu    0.00426   -0.00529    0.05495
 19 Cu   -0.00281    0.00930    0.04789
 20 Cu   -0.00441   -0.00318    0.00128
 21 Cu    0.01228   -0.02952    0.01430
 22 Cu   -0.00885    0.00821    0.01056
 23 Cu    0.02653   -0.00231    0.00552
 24 Cu    0.00969   -0.00576   -0.00709
 25 Cu    0.01585    0.00583    0.00313
 26 Cu    0.00025   -0.00351    0.00016
 27 Cu    0.00514   -0.02053    0.00744
 28 Cu    0.01835   -0.01921   -0.03180
 29 Cu    0.03745   -0.02768   -0.01153
 30 Cu    0.00247    0.00848    0.05163
 31 Cu   -0.00190   -0.00493    0.04139
 32 Cu    0.00045   -0.00493   -0.02853
 33 Cu   -0.00146    0.00893   -0.02761
 34 Cu    0.01091    0.00407   -0.00331
 35 Cu    0.00411   -0.01194   -0.01543
 36 Cu    0.08445    0.03034    0.00144
 37 Cu    0.03083   -0.01362   -0.00795
 38 Cu   -0.00428   -0.00578    0.05711
 39 Cu   -0.00271    0.00855    0.05396
 40 Cu    0.01709    0.00891   -0.00744
 41 Cu   -0.00948    0.00948   -0.00061
 42 Cu    0.00040   -0.00435    0.02645
 43 Cu   -0.02030   -0.00700   -0.03047
 44 Cu   -0.00124    0.02290   -0.04481
 45 Cu    0.02702    0.00195    0.00158
 46 Cu   -0.02369    0.20309   -0.24744
 47 Cu   -0.00057    0.02388    0.00742
 48 H     0.02279    0.10299    0.00601
 49 H    -0.04400   -0.01728   -0.00069
 50 H     0.03766   -0.06111    0.10141
 51 H    -0.48921    0.03878    0.05924
 52 H    -0.23634   -0.15205   -0.18542
 53 H    -0.13290   -0.34845    0.11857
 54 H     0.02325    0.11558   -0.27751
 55 H     0.04110    0.01700    0.08056
 56 H     0.02872   -0.02318   -0.00465
 57 H     0.05499   -0.01836    0.02462
 58 H     0.16423    0.05246    0.03251
 59 H    -0.06163   -0.12882    0.03190
 60 H     0.07035    0.00745   -0.28195
 61 H     0.01452    0.11325    0.08120
 62 H     0.00268    0.01282    0.10877
 63 H     0.28645    0.04907    0.06527
 64 H     0.31414   -0.31542    0.12245
 65 O     0.00013   -0.11658    0.02669
 66 O     0.17175    0.58555   -0.32434
 67 O    -0.11652   -0.27661   -0.10938
 68 O     0.17265   -0.34109    0.19341
 69 O    -0.22957   -0.05739   -0.11971
 70 O     0.00683   -0.06291    0.33131
 71 O     0.27932    0.39093    0.32137
 72 O    -0.48524    0.22301   -0.09106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu        |  
 |    |   HCu    Cu H  Cu|  
 |    |    H             |  
 |    |Cu   CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.170614    1.471105   14.178456    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454988    3.708275   14.212183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734948    1.472876   14.181237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015342    3.711581   14.221721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.360639    4.439334   16.296518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037999    2.187818   16.289503    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807832    4.399207   16.373009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455101    2.182825   16.275096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733227    5.924675   14.221748    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021905    8.152424   14.194403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306135    5.928098   14.193775    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589446    8.152989   14.186629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603865    6.671887   16.281473    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314670    8.907757   16.288276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050571    6.673595   16.296164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306299    1.484568   14.180650    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614613    3.718021   14.209078    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.222794    4.439538   16.353855    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611512    2.210693   16.269077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173857    5.928337   14.213984    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453433    8.113940   14.228555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737582    8.873636   16.274050    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.482764    6.647241   16.405263    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175645    8.861831   16.270938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.216453    1.299436   20.010747    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085392    2.142108   18.977391    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826782    2.154295   20.802407    ( 0.0000,  0.0000,  0.0000)
  51 H      2.983401    4.256761   20.100821    ( 0.0000,  0.0000,  0.0000)
  52 H      2.626870    5.305408   17.323226    ( 0.0000,  0.0000,  0.0000)
  53 H      0.527763    3.614123   20.066665    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996080    4.645756   18.976197    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473313    1.341354   20.767757    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357730    3.455862   20.431792    ( 0.0000,  0.0000,  0.0000)
  57 H      0.503377    5.968075   20.714626    ( 0.0000,  0.0000,  0.0000)
  58 H      6.841500    6.752753   20.960080    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785825    8.878057   20.015049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.958705    9.012053   18.957742    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656908    7.931513   20.434422    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003729    8.635230   18.985350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.721270    5.723724   20.539031    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623484    7.296855   20.546452    ( 0.0000,  0.0000,  0.0000)
  65 O      7.386768    2.138534   19.919345    ( 0.0000,  0.0000,  0.0000)
  66 O      3.979009    4.248155   19.930655    ( 0.0000,  0.0000,  0.0000)
  67 O      1.086297    8.832512   19.940187    ( 0.0000,  0.0000,  0.0000)
  68 O      4.918290    2.103969   21.113124    ( 0.0000,  0.0000,  0.0000)
  69 O      0.131819    6.829182   21.056603    ( 0.0000,  0.0000,  0.0000)
  70 O      3.791058    8.835706   19.948446    ( 0.0000,  0.0000,  0.0000)
  71 O      1.141807    4.463377   19.968378    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173943    6.566371   20.807281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:35  -2.04   +inf  -267.028859    3             
iter:   2  10:35:53  -2.48  -2.07  -267.240379    35            
iter:   3  10:36:11  -2.56  -2.12  -266.597593    4             
iter:   4  10:36:28  -3.27  -2.28  -266.153140    3             
iter:   5  10:36:46  -3.13  -2.52  -265.999054    4             
iter:   6  10:37:04  -3.49  -2.72  -265.960329    3             
iter:   7  10:37:22  -4.10  -2.78  -265.938569    3             
iter:   8  10:37:40  -3.75  -3.00  -265.940687    3             
iter:   9  10:37:57  -4.72  -3.11  -265.933579    2             
iter:  10  10:38:15  -4.37  -3.17  -265.927015    3             
iter:  11  10:38:33  -5.46  -3.56  -265.925666    3             
iter:  12  10:38:51  -5.00  -3.70  -265.926182    3             
iter:  13  10:39:09  -6.00  -3.72  -265.925956    2             
iter:  14  10:39:26  -6.02  -3.95  -265.925530    2             
iter:  15  10:39:44  -6.25  -4.00  -265.925375    2             
iter:  16  10:40:02  -5.79  -4.17  -265.925500    2             
iter:  17  10:40:20  -6.66  -4.15  -265.925375    2             
iter:  18  10:40:38  -6.57  -4.49  -265.925346    2             
iter:  19  10:40:55  -7.31  -4.72  -265.925348    2             
iter:  20  10:41:13  -7.89  -4.83  -265.925335    2             

Converged after 20 iterations.

Dipole moment: (22.461064, 14.044096, -1.176195) |e|*Ang

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

Kinetic:       -603.804538
Potential:     +453.266451
External:        +0.000000
XC:            -126.092087
Entropy (-ST):   -0.544572
Local:          +10.977126
--------------------------
Free energy:   -266.197621
Extrapolated:  -265.925335

Fermi level: -3.29415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57069    0.23519
  0   295     -3.46474    0.21157
  0   296     -3.40888    0.18975
  0   297     -3.30948    0.13456

  1   294     -3.72309    0.24662
  1   295     -3.57995    0.23643
  1   296     -3.52139    0.22664
  1   297     -3.41391    0.19202


No gap

Forces in eV/Ang:
  0 Cu    0.01065   -0.00427    0.03985
  1 Cu    0.00622   -0.00493    0.04001
  2 Cu   -0.00975   -0.00278    0.03789
  3 Cu   -0.00361    0.00543    0.04711
  4 Cu    0.01533    0.02131   -0.01637
  5 Cu    0.00616   -0.06597    0.00897
  6 Cu   -0.00233    0.03996    0.07646
  7 Cu    0.00163   -0.01572   -0.03625
  8 Cu   -0.00293    0.01014    0.03712
  9 Cu    0.04711   -0.06750   -0.06921
 10 Cu    0.01422    0.02512    0.06008
 11 Cu   -0.00247   -0.01229    0.02004
 12 Cu   -0.01779   -0.03694   -0.03575
 13 Cu   -0.00068    0.04186   -0.02964
 14 Cu   -0.16394    0.16569    0.11120
 15 Cu    0.05195   -0.04320   -0.00589
 16 Cu    0.00245   -0.00652    0.02569
 17 Cu    0.00805    0.01058    0.03793
 18 Cu    0.00297   -0.00371    0.05693
 19 Cu   -0.00439    0.01032    0.04869
 20 Cu   -0.00447   -0.00338   -0.02533
 21 Cu   -0.00331   -0.01062    0.01033
 22 Cu    0.00010    0.00998   -0.00526
 23 Cu    0.07412   -0.02744   -0.08978
 24 Cu    0.00587   -0.01516    0.02205
 25 Cu   -0.00432   -0.01051    0.05441
 26 Cu    0.01012    0.00282    0.03399
 27 Cu   -0.04545    0.00276    0.00569
 28 Cu    0.03154   -0.05538   -0.02117
 29 Cu    0.07237   -0.00261   -0.01601
 30 Cu    0.00056    0.00700    0.05070
 31 Cu   -0.00192   -0.00333    0.04123
 32 Cu    0.00094   -0.00880   -0.05074
 33 Cu    0.00769    0.01235   -0.03228
 34 Cu    0.02495   -0.03716    0.02536
 35 Cu    0.02710   -0.02295    0.01947
 36 Cu    0.02476    0.06102    0.01462
 37 Cu    0.02696    0.00282   -0.01154
 38 Cu   -0.00395   -0.00460    0.05915
 39 Cu   -0.00227    0.00787    0.05626
 40 Cu    0.01981    0.00168   -0.01796
 41 Cu   -0.01131   -0.00617    0.00153
 42 Cu    0.00905   -0.00382    0.04906
 43 Cu   -0.03172   -0.00728   -0.10028
 44 Cu   -0.00033    0.06287   -0.06999
 45 Cu    0.04397    0.05024   -0.00808
 46 Cu   -0.04459    0.25500   -0.28415
 47 Cu   -0.01866    0.08911   -0.01474
 48 H     0.53054   -0.78997    0.10074
 49 H    -0.00575   -0.06529    0.06612
 50 H     1.34755   -0.49095   -0.52118
 51 H     0.58460   -0.13075   -0.04379
 52 H    -0.14150   -0.40498   -0.02724
 53 H     0.82745    0.73139    0.08052
 54 H     0.31970   -0.06605    1.13872
 55 H    -0.67603   -1.97707   -0.98224
 56 H    -0.22416   -0.42023    0.22759
 57 H     0.04975   -0.20240   -0.00730
 58 H    -0.49585   -0.08956   -0.00500
 59 H    -0.39814   -0.09358    0.08857
 60 H    -0.17894   -0.25133    1.28417
 61 H     0.02167    0.10322   -0.03416
 62 H    -0.07694   -0.16678   -0.41682
 63 H    -0.33100   -0.46092   -0.22409
 64 H    -1.19677    1.49156   -0.57174
 65 O    -0.50689    1.13608   -0.12074
 66 O    -0.61817    0.72747   -0.32895
 67 O     0.06724   -0.05200    0.46036
 68 O    -0.41137    2.42797    1.74315
 69 O     0.44430    0.19578    0.02179
 70 O     0.55914    0.17249   -1.34444
 71 O    -1.12024   -0.69091   -1.10583
 72 O     1.64273   -1.04645    0.88479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168671    1.475254   14.182969    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455769    3.708427   14.208423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735482    1.477929   14.187782    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004679    3.715704   14.235935    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348546    4.439496   16.293236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032016    2.198647   16.290356    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.807563    4.394643   16.383855    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451994    2.186087   16.278625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734112    5.925286   14.212520    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020635    8.152533   14.198816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302906    5.927202   14.198874    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589891    8.154222   14.190678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597889    6.675487   16.282550    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312206    8.907406   16.293957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046633    6.678166   16.297887    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305791    1.481206   14.185440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613424    3.717394   14.212256    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.210473    4.439861   16.352529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605812    2.212631   16.272221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173529    5.929762   14.211358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453124    8.116878   14.230450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734917    8.879029   16.273693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.481573    6.627049   16.425274    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174111    8.866172   16.271523    ( 0.0000,  0.0000,  0.0000)
  48 H      0.207524    1.287003   20.016525    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088479    2.147719   18.973909    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833979    2.140639   20.769058    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010121    4.239973   20.095501    ( 0.0000,  0.0000,  0.0000)
  52 H      2.698505    5.281022   17.373131    ( 0.0000,  0.0000,  0.0000)
  53 H      0.537848    3.619504   20.058345    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996957    4.636353   18.978236    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475039    1.336189   20.733875    ( 0.0000,  0.0000,  0.0000)
  56 H      4.330784    3.399255   20.458508    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502714    5.963395   20.711560    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839257    6.746219   20.960840    ( 0.0000,  0.0000,  0.0000)
  59 H      2.784533    8.904104   20.015666    ( 0.0000,  0.0000,  0.0000)
  60 H      3.960449    9.019128   18.970785    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666057    7.933339   20.425213    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007899    8.645014   18.978968    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689469    5.724044   20.529060    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616137    7.323278   20.539656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.376563    2.152325   19.919318    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989497    4.224545   19.951281    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095907    8.847740   19.942098    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903601    2.145842   21.101184    ( 0.0000,  0.0000,  0.0000)
  69 O      0.145005    6.835086   21.051970    ( 0.0000,  0.0000,  0.0000)
  70 O      3.796674    8.853268   19.935305    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102558    4.458974   19.948411    ( 0.0000,  0.0000,  0.0000)
  72 O      5.188299    6.559795   20.802459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:44  -2.32   +inf  -266.379759    4             
iter:   2  10:42:02  -3.74  -2.57  -266.299264    3             
iter:   3  10:42:20  -3.07  -2.66  -266.264976    4             
iter:   4  10:42:38  -3.41  -2.65  -266.209776    4             
iter:   5  10:42:55  -3.74  -2.84  -266.150572    3             
iter:   6  10:43:13  -3.86  -3.10  -266.146212    4             
iter:   7  10:43:31  -4.43  -3.18  -266.141587    3             
iter:   8  10:43:49  -5.09  -3.42  -266.138752    2             
iter:   9  10:44:07  -5.22  -3.57  -266.137235    3             
iter:  10  10:44:24  -5.27  -3.63  -266.136935    3             
iter:  11  10:44:42  -5.35  -3.77  -266.137902    3             
iter:  12  10:45:00  -6.23  -3.98  -266.137455    2             
iter:  13  10:45:18  -5.86  -4.02  -266.136935    2             
iter:  14  10:45:36  -6.27  -4.11  -266.136838    2             
iter:  15  10:45:53  -6.65  -4.41  -266.136802    2             
iter:  16  10:46:11  -7.65  -4.55  -266.136790    2             

Converged after 16 iterations.

Dipole moment: (22.076527, 10.585486, -1.164178) |e|*Ang

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

Kinetic:       -607.313841
Potential:     +455.688381
External:        +0.000000
XC:            -125.189015
Entropy (-ST):   -0.546339
Local:          +10.950854
--------------------------
Free energy:   -266.409960
Extrapolated:  -266.136790

Fermi level: -3.28333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55975    0.23518
  0   295     -3.45159    0.21081
  0   296     -3.39979    0.19055
  0   297     -3.29758    0.13389

  1   294     -3.71606    0.24674
  1   295     -3.56728    0.23619
  1   296     -3.51123    0.22678
  1   297     -3.40514    0.19294


No gap

Forces in eV/Ang:
  0 Cu    0.01105   -0.00232    0.04108
  1 Cu    0.00742   -0.00393    0.04056
  2 Cu   -0.01146   -0.00017    0.03992
  3 Cu   -0.00431    0.00600    0.04910
  4 Cu    0.02468    0.01956   -0.00875
  5 Cu    0.00665   -0.05811    0.03063
  6 Cu   -0.01311    0.04152    0.10643
  7 Cu   -0.00115   -0.01269   -0.01722
  8 Cu    0.00540   -0.00640    0.01507
  9 Cu    0.01494   -0.04670   -0.03695
 10 Cu    0.00072   -0.00151    0.01971
 11 Cu    0.05312   -0.03244   -0.07360
 12 Cu    0.04043   -0.01350    0.00100
 13 Cu    0.02767   -0.04022   -0.01231
 14 Cu   -0.19801    0.19673    0.09184
 15 Cu    0.03620   -0.03798   -0.00666
 16 Cu    0.00160   -0.00823    0.02789
 17 Cu    0.00733    0.01033    0.03797
 18 Cu    0.00420   -0.00586    0.05751
 19 Cu   -0.00313    0.00874    0.04971
 20 Cu   -0.00427   -0.00370   -0.00583
 21 Cu    0.00633   -0.02421    0.01363
 22 Cu   -0.00448    0.00811    0.00675
 23 Cu    0.04086   -0.01089   -0.02282
 24 Cu    0.00896   -0.00981    0.00221
 25 Cu    0.01011    0.00087    0.02035
 26 Cu    0.00397   -0.00209    0.01462
 27 Cu   -0.01452   -0.01020    0.00388
 28 Cu    0.02446   -0.03341   -0.03455
 29 Cu    0.05096   -0.02021   -0.01466
 30 Cu    0.00196    0.00935    0.05219
 31 Cu   -0.00241   -0.00370    0.04244
 32 Cu    0.00146   -0.00525   -0.03493
 33 Cu    0.00199    0.01101   -0.02808
 34 Cu    0.01649   -0.00801    0.00713
 35 Cu    0.01246   -0.01441   -0.00654
 36 Cu    0.07013    0.04089    0.01781
 37 Cu    0.03099   -0.00935   -0.01130
 38 Cu   -0.00451   -0.00647    0.05994
 39 Cu   -0.00258    0.00759    0.05704
 40 Cu    0.01859    0.00569   -0.00913
 41 Cu   -0.01089    0.00366    0.00099
 42 Cu    0.00253   -0.00491    0.03472
 43 Cu   -0.02447   -0.00654   -0.05448
 44 Cu   -0.00231    0.03388   -0.04980
 45 Cu    0.03132    0.01386    0.00330
 46 Cu   -0.03123    0.21827   -0.26011
 47 Cu   -0.00784    0.03990   -0.00777
 48 H     0.15474   -0.13830    0.03155
 49 H    -0.03241   -0.02926    0.01685
 50 H     0.40176   -0.21353   -0.07621
 51 H    -0.15219   -0.01638    0.03406
 52 H    -0.21001   -0.22792   -0.14642
 53 H     0.15768    0.00933    0.09687
 54 H     0.09645    0.05876    0.16257
 55 H    -0.11076   -0.50556   -0.20219
 56 H    -0.06371   -0.13450    0.05717
 57 H     0.05162   -0.07191    0.01611
 58 H    -0.01561    0.00830    0.02382
 59 H    -0.15762   -0.11582    0.04756
 60 H    -0.01086   -0.07152    0.21691
 61 H     0.01870    0.11233    0.04424
 62 H    -0.01912   -0.03753   -0.03818
 63 H     0.09758   -0.09163   -0.01927
 64 H    -0.07619    0.14822   -0.05081
 65 O    -0.11443    0.25113   -0.02615
 66 O    -0.07343    0.60349   -0.30964
 67 O    -0.04933   -0.20727    0.04533
 68 O    -0.03278    0.42441    0.60215
 69 O    -0.04046    0.00347   -0.08353
 70 O     0.16451    0.01715   -0.22453
 71 O    -0.12014    0.02941   -0.12162
 72 O     0.08309   -0.10207    0.15378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171396    1.470010   14.179522    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456487    3.703508   14.208985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734970    1.472180   14.182572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021997    3.707784   14.212655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.365863    4.437841   16.296971    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041461    2.182649   16.288167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.794378    4.414056   16.371393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459187    2.178832   16.274024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737310    5.923392   14.220557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023004    8.151477   14.194094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307528    5.928242   14.195221    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589734    8.152662   14.187631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603125    6.670434   16.281797    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317429    8.904489   16.284093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056070    6.670960   16.294551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307988    1.484206   14.180946    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615866    3.716580   14.208082    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.230537    4.443446   16.355468    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615198    2.209533   16.267491    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171369    5.927474   14.208735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453244    8.117199   14.223204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741053    8.874483   16.274336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.479190    6.672860   16.376085    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174999    8.865463   16.270031    ( 0.0000,  0.0000,  0.0000)
  48 H      0.229713    1.292256   20.012822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080774    2.138936   18.977372    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857345    2.136553   20.802190    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978341    4.257357   20.103554    ( 0.0000,  0.0000,  0.0000)
  52 H      2.592497    5.289305   17.313717    ( 0.0000,  0.0000,  0.0000)
  53 H      0.549032    3.626670   20.076001    ( 0.0000,  0.0000,  0.0000)
  54 H      1.006531    4.653046   18.993134    ( 0.0000,  0.0000,  0.0000)
  55 H      4.465467    1.300619   20.755911    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346784    3.477014   20.419172    ( 0.0000,  0.0000,  0.0000)
  57 H      0.508668    5.961376   20.716299    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839397    6.754378   20.962197    ( 0.0000,  0.0000,  0.0000)
  59 H      2.780029    8.863682   20.019272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.958934    9.004871   18.972702    ( 0.0000,  0.0000,  0.0000)
  61 H      0.657385    7.941889   20.440349    ( 0.0000,  0.0000,  0.0000)
  62 H      1.001207    8.630006   18.979702    ( 0.0000,  0.0000,  0.0000)
  63 H      4.734270    5.714470   20.537192    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610339    7.317954   20.538887    ( 0.0000,  0.0000,  0.0000)
  65 O      7.381359    2.156139   19.919339    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963274    4.285838   19.912544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.080784    8.810986   19.946871    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921901    2.128265   21.166215    ( 0.0000,  0.0000,  0.0000)
  69 O      0.126947    6.829508   21.048823    ( 0.0000,  0.0000,  0.0000)
  70 O      3.794633    8.835735   19.933465    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127332    4.452699   19.958994    ( 0.0000,  0.0000,  0.0000)
  72 O      5.188625    6.547004   20.828193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:42  -2.04   +inf  -267.245296    35            
iter:   2  10:47:00  -2.69  -2.19  -266.752396    4             
iter:   3  10:47:18  -3.33  -2.33  -266.385361    3             
iter:   4  10:47:36  -3.22  -2.55  -266.267640    4             
iter:   5  10:47:53  -3.56  -2.80  -266.214206    3             
iter:   6  10:48:11  -4.00  -2.96  -266.203497    3             
iter:   7  10:48:29  -3.79  -3.00  -266.207027    3             
iter:   8  10:48:47  -4.78  -3.19  -266.195418    3             
iter:   9  10:49:05  -4.60  -3.42  -266.192627    3             
iter:  10  10:49:22  -5.07  -3.38  -266.191443    3             
iter:  11  10:49:40  -5.61  -3.61  -266.190674    2             
iter:  12  10:49:58  -5.47  -3.74  -266.189979    3             
iter:  13  10:50:16  -5.91  -3.85  -266.189994    2             
iter:  14  10:50:34  -5.97  -3.96  -266.190002    3             
iter:  15  10:50:52  -6.56  -4.09  -266.189964    2             
iter:  16  10:51:09  -7.15  -4.25  -266.189935    2             
iter:  17  10:51:27  -6.38  -4.34  -266.189980    2             
iter:  18  10:51:45  -7.24  -4.40  -266.189935    2             
iter:  19  10:52:03  -8.10  -4.71  -266.189917    2             

Converged after 19 iterations.

Dipole moment: (22.417948, 15.841796, -1.208696) |e|*Ang

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

Kinetic:       -609.376474
Potential:     +457.134079
External:        +0.000000
XC:            -124.670582
Entropy (-ST):   -0.547207
Local:          +10.996665
--------------------------
Free energy:   -266.463520
Extrapolated:  -266.189917

Fermi level: -3.31592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.59233    0.23518
  0   295     -3.48768    0.21196
  0   296     -3.43029    0.18959
  0   297     -3.33186    0.13494

  1   294     -3.74102    0.24649
  1   295     -3.60297    0.23659
  1   296     -3.54324    0.22666
  1   297     -3.43510    0.19177


No gap

Forces in eV/Ang:
  0 Cu    0.01099   -0.00382    0.03949
  1 Cu    0.00563   -0.00530    0.04146
  2 Cu   -0.00989   -0.00276    0.03880
  3 Cu   -0.00331    0.00594    0.04709
  4 Cu    0.01424    0.01536   -0.02859
  5 Cu    0.00625   -0.06144    0.00366
  6 Cu    0.00711    0.03408    0.06085
  7 Cu    0.00151   -0.01549   -0.03406
  8 Cu   -0.00508    0.01523    0.01978
  9 Cu    0.05080   -0.04129   -0.05625
 10 Cu    0.02772    0.02369    0.04394
 11 Cu   -0.04328    0.01131    0.09379
 12 Cu   -0.06354   -0.04478   -0.05049
 13 Cu   -0.01978    0.10343   -0.03327
 14 Cu   -0.06645    0.08359    0.08634
 15 Cu    0.04757   -0.01431    0.00001
 16 Cu    0.00279   -0.00699    0.02488
 17 Cu    0.00819    0.01044    0.03892
 18 Cu    0.00266   -0.00402    0.05638
 19 Cu   -0.00470    0.01032    0.04846
 20 Cu   -0.00230   -0.00425   -0.02346
 21 Cu   -0.00039   -0.00510    0.00218
 22 Cu   -0.00394    0.00734   -0.01246
 23 Cu    0.05505   -0.02948   -0.10083
 24 Cu   -0.00067   -0.01116    0.01559
 25 Cu   -0.00251   -0.02067    0.04131
 26 Cu    0.01547   -0.00066    0.01858
 27 Cu   -0.03016    0.01378    0.00497
 28 Cu    0.02853   -0.04347   -0.00157
 29 Cu    0.04761    0.01330   -0.01184
 30 Cu    0.00026    0.00721    0.05202
 31 Cu   -0.00179   -0.00281    0.04131
 32 Cu    0.00304   -0.01039   -0.04969
 33 Cu    0.00639    0.00918   -0.03848
 34 Cu    0.02341   -0.04655    0.01621
 35 Cu    0.03821   -0.01660    0.03044
 36 Cu   -0.00792    0.06051   -0.00570
 37 Cu    0.02245    0.01278   -0.00470
 38 Cu   -0.00401   -0.00509    0.05842
 39 Cu   -0.00227    0.00778    0.05632
 40 Cu    0.01607    0.00400   -0.02707
 41 Cu   -0.00885   -0.00774   -0.00374
 42 Cu    0.01184   -0.00482    0.04537
 43 Cu   -0.01219   -0.00972   -0.09205
 44 Cu    0.00541    0.06150   -0.07836
 45 Cu    0.04923    0.05771   -0.02398
 46 Cu   -0.02243    0.01557   -0.11254
 47 Cu   -0.02309    0.09657   -0.01169
 48 H    -0.06547    0.06553    0.04456
 49 H    -0.02434   -0.01231    0.04113
 50 H    -0.24635   -0.29491    0.13623
 51 H     0.30555    0.02648   -0.07372
 52 H    -0.15225   -0.25385   -0.12166
 53 H     0.12020   -0.06227    0.02332
 54 H     0.09637   -0.01982    0.24761
 55 H     0.66377    0.80802    0.39179
 56 H    -0.21556   -0.01207   -0.01759
 57 H    -0.13511    0.05959    0.09534
 58 H    -0.62454   -0.18664   -0.02939
 59 H    -0.06872   -0.08276    0.01871
 60 H    -0.01437   -0.04210    0.09264
 61 H    -0.17973   -0.34908    0.06929
 62 H    -0.08073   -0.16099   -0.00381
 63 H    -0.39725   -0.51152   -0.25108
 64 H     0.26424   -0.43471    0.11806
 65 O     0.10209   -0.04481   -0.01643
 66 O    -0.25690   -0.07219   -0.01391
 67 O     0.35833    0.56568   -0.15032
 68 O    -0.33251   -0.50937   -0.13554
 69 O     0.75450   -0.08090    0.05289
 70 O     0.09292    0.00593    0.00177
 71 O    -0.18291    0.21131   -0.14418
 72 O     0.13910    1.09674    0.12087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.173364    1.466648   14.178098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461605    3.695762   14.204950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736559    1.469309   14.181702    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032974    3.702146   14.200795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.376541    4.432930   16.295437    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048073    2.176662   16.282440    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.781356    4.434599   16.365858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469323    2.170451   16.269152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744877    5.919043   14.219467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025030    8.149518   14.191324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311103    5.927517   14.195459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590828    8.151304   14.186536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604830    6.667391   16.280879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324410    8.898353   16.274544    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.069106    6.665992   16.290420    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311860    1.483107   14.178269    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621458    3.714766   14.207215    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.247800    4.451256   16.358865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625413    2.207739   16.261773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168417    5.924779   14.198977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453729    8.121628   14.211601    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750105    8.874801   16.272154    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475212    6.716085   16.325108    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174116    8.871827   16.266820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.248306    1.296308   20.012123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069276    2.129636   18.969785    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874809    2.104028   20.835173    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957617    4.269684   20.110519    ( 0.0000,  0.0000,  0.0000)
  52 H      2.482996    5.279271   17.249441    ( 0.0000,  0.0000,  0.0000)
  53 H      0.567075    3.626368   20.093767    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021009    4.668548   19.012204    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503647    1.311698   20.795829    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338342    3.542815   20.385016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.504542    5.965037   20.728332    ( 0.0000,  0.0000,  0.0000)
  58 H      6.798430    6.749465   20.962104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.768092    8.821726   20.022869    ( 0.0000,  0.0000,  0.0000)
  60 H      3.957378    8.988751   18.972650    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638837    7.928666   20.456952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988117    8.602397   18.967737    ( 0.0000,  0.0000,  0.0000)
  63 H      4.756135    5.685677   20.534201    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614080    7.298328   20.541178    ( 0.0000,  0.0000,  0.0000)
  65 O      7.394984    2.164938   19.931426    ( 0.0000,  0.0000,  0.0000)
  66 O      3.956297    4.332809   19.879221    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090812    8.811892   19.957118    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893559    2.120271   21.224395    ( 0.0000,  0.0000,  0.0000)
  69 O      0.161460    6.818318   21.045954    ( 0.0000,  0.0000,  0.0000)
  70 O      3.798945    8.816714   19.939740    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134655    4.464047   19.970657    ( 0.0000,  0.0000,  0.0000)
  72 O      5.196768    6.574220   20.855476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:52:34  -1.83   +inf  -269.378847    35            
iter:   2  10:52:52  -2.06  -1.95  -268.023851    4             
iter:   3  10:53:10  -2.78  -2.08  -266.443458    4             
iter:   4  10:53:27  -3.15  -2.42  -266.217986    4             
iter:   5  10:53:45  -3.25  -2.70  -266.141272    4             
iter:   6  10:54:03  -3.71  -2.68  -266.120981    4             
iter:   7  10:54:21  -3.50  -2.76  -266.090804    3             
iter:   8  10:54:38  -4.68  -3.10  -266.079062    3             
iter:   9  10:54:56  -4.42  -3.29  -266.079872    3             
iter:  10  10:55:14  -4.78  -3.29  -266.078086    3             
iter:  11  10:55:32  -4.94  -3.52  -266.075996    3             
iter:  12  10:55:50  -5.27  -3.56  -266.075896    3             
iter:  13  10:56:08  -5.83  -3.74  -266.075542    3             
iter:  14  10:56:25  -6.24  -3.87  -266.075348    3             
iter:  15  10:56:43  -6.08  -4.02  -266.075414    3             
iter:  16  10:57:01  -6.60  -4.08  -266.075323    2             
iter:  17  10:57:19  -5.97  -4.17  -266.075604    3             
iter:  18  10:57:37  -6.74  -4.10  -266.075515    2             
iter:  19  10:57:54  -6.96  -4.50  -266.075488    2             
iter:  20  10:58:12  -7.63  -4.74  -266.075473    2             

Converged after 20 iterations.

Dipole moment: (21.196055, 18.059155, -1.237078) |e|*Ang

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

Kinetic:       -614.214653
Potential:     +460.587959
External:        +0.000000
XC:            -123.185991
Entropy (-ST):   -0.544328
Local:          +11.009376
--------------------------
Free energy:   -266.347637
Extrapolated:  -266.075473

Fermi level: -3.33646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.61337    0.23525
  0   295     -3.50967    0.21242
  0   296     -3.44908    0.18879
  0   297     -3.35369    0.13574

  1   294     -3.75301    0.24618
  1   295     -3.62591    0.23689
  1   296     -3.56427    0.22676
  1   297     -3.45326    0.19069


No gap

Forces in eV/Ang:
  0 Cu    0.01165   -0.00321    0.03779
  1 Cu    0.00433   -0.00605    0.04228
  2 Cu   -0.00921   -0.00370    0.03754
  3 Cu   -0.00151    0.00618    0.04532
  4 Cu    0.01514    0.00846   -0.04629
  5 Cu    0.00921   -0.05467   -0.01812
  6 Cu    0.02338    0.02800    0.03522
  7 Cu    0.00209   -0.01696   -0.04175
  8 Cu   -0.00376    0.03519    0.00640
  9 Cu    0.04986   -0.00990   -0.04610
 10 Cu    0.05092    0.03081    0.02778
 11 Cu   -0.09306    0.03678    0.17222
 12 Cu   -0.12234   -0.04377   -0.05920
 13 Cu   -0.02774    0.17009   -0.01853
 14 Cu    0.05031   -0.01147    0.05755
 15 Cu    0.03530    0.04452    0.01752
 16 Cu    0.00398   -0.00677    0.02256
 17 Cu    0.00774    0.00927    0.03932
 18 Cu    0.00209   -0.00365    0.05520
 19 Cu   -0.00511    0.01066    0.04626
 20 Cu   -0.00042   -0.00620   -0.02930
 21 Cu    0.00211    0.00214   -0.01072
 22 Cu   -0.01033   -0.00055   -0.03120
 23 Cu    0.03020   -0.02336   -0.12712
 24 Cu   -0.00612   -0.00773    0.01090
 25 Cu    0.00538   -0.03858    0.02835
 26 Cu    0.02457   -0.00850    0.00937
 27 Cu   -0.01400    0.02962   -0.00250
 28 Cu    0.02006   -0.01481    0.03312
 29 Cu   -0.00463    0.02922   -0.00386
 30 Cu   -0.00134    0.00688    0.05256
 31 Cu   -0.00231   -0.00131    0.04177
 32 Cu    0.00608   -0.01328   -0.05964
 33 Cu    0.00620    0.00664   -0.04813
 34 Cu    0.01724   -0.05597    0.01699
 35 Cu    0.04545   -0.01318    0.04040
 36 Cu   -0.21111   -0.03003   -0.13209
 37 Cu    0.00166    0.03708    0.01690
 38 Cu   -0.00476   -0.00455    0.05679
 39 Cu   -0.00191    0.00756    0.05468
 40 Cu    0.01150    0.00611   -0.05226
 41 Cu   -0.00347   -0.01492   -0.01708
 42 Cu    0.02080   -0.00866    0.04069
 43 Cu    0.01261   -0.00959   -0.09156
 44 Cu    0.01397    0.07517   -0.09442
 45 Cu    0.05823    0.07259   -0.02779
 46 Cu    0.00324   -0.21233    0.05130
 47 Cu   -0.02770    0.11233   -0.00479
 48 H    -0.08487    0.10113    0.07251
 49 H     0.31644    0.06764    1.04425
 50 H    -1.69298    0.01256    0.83948
 51 H     0.94229    0.24017   -0.33005
 52 H     0.01881   -0.13311   -0.00216
 53 H     0.17434    0.06395   -0.09330
 54 H     0.03030   -0.01656   -0.03828
 55 H    -0.21419   -0.18776    0.01143
 56 H     0.03819   -0.34165    0.14450
 57 H     0.45376   -1.02576   -0.37990
 58 H     1.19397   -0.01451    0.12897
 59 H     0.38306   -0.00183   -0.01981
 60 H    -0.06369   -0.08444    0.34590
 61 H     0.08429   -0.27244   -0.00252
 62 H     0.07146    0.14631    1.10529
 63 H     0.26767    0.91868    0.23998
 64 H    -0.30634    0.50207   -0.21667
 65 O    -0.31319   -0.22558   -0.93987
 66 O    -1.01411   -0.03787    0.00586
 67 O    -0.03368    0.08472   -1.20013
 68 O     2.03702    0.39451   -0.65757
 69 O    -2.01303    1.07997    0.39781
 70 O    -0.29419    0.05643   -0.24905
 71 O    -0.13315   -0.09119    0.17499
 72 O     0.19751   -1.37508   -0.13920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172041    1.468908   14.179055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458165    3.700969   14.207662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735491    1.471239   14.182287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025595    3.705936   14.208768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369363    4.436231   16.296468    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043628    2.180687   16.286290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.790110    4.420790   16.369579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462509    2.176085   16.272427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739790    5.921966   14.220199    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023668    8.150835   14.193186    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308700    5.928004   14.195299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590092    8.152217   14.187272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603684    6.669436   16.281496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319717    8.902478   16.280963    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060343    6.669332   16.293197    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309257    1.483846   14.180069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617699    3.715986   14.207798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.236196    4.446006   16.356581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618546    2.208945   16.265616    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170401    5.926591   14.205537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453403    8.118650   14.219401    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744020    8.874587   16.273621    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.477886    6.687028   16.359376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174710    8.867549   16.268978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235807    1.293584   20.012593    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077005    2.135887   18.974885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863070    2.125892   20.813002    ( 0.0000,  0.0000,  0.0000)
  51 H      2.971548    4.261398   20.105837    ( 0.0000,  0.0000,  0.0000)
  52 H      2.556605    5.286016   17.292648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.554946    3.626571   20.081825    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011276    4.658127   18.999385    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477982    1.304250   20.768995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344016    3.498582   20.407976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.507315    5.962576   20.720243    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825969    6.752768   20.962167    ( 0.0000,  0.0000,  0.0000)
  59 H      2.776116    8.849930   20.020451    ( 0.0000,  0.0000,  0.0000)
  60 H      3.958424    8.999587   18.972685    ( 0.0000,  0.0000,  0.0000)
  61 H      0.651305    7.937555   20.445791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996916    8.620956   18.975780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.741437    5.705032   20.536211    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611565    7.311521   20.539638    ( 0.0000,  0.0000,  0.0000)
  65 O      7.385825    2.159023   19.923301    ( 0.0000,  0.0000,  0.0000)
  66 O      3.960987    4.301234   19.901621    ( 0.0000,  0.0000,  0.0000)
  67 O      1.084071    8.811282   19.950230    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912611    2.125645   21.185285    ( 0.0000,  0.0000,  0.0000)
  69 O      0.138260    6.825840   21.047883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.796046    8.829501   19.935522    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129732    4.456419   19.962817    ( 0.0000,  0.0000,  0.0000)
  72 O      5.191294    6.555925   20.837136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:43  -2.23   +inf  -271.190006    3             
iter:   2  10:59:01  -1.54  -1.73  -275.450229    37            
iter:   3  10:59:19  -1.67  -1.74  -269.800557    4             
iter:   4  10:59:37  -2.62  -1.96  -266.804616    4             
iter:   5  10:59:54  -3.36  -2.43  -266.641104    4             
iter:   6  11:00:12  -3.26  -2.50  -266.359918    4             
iter:   7  11:00:30  -3.24  -2.85  -266.273115    4             
iter:   8  11:00:48  -4.34  -2.77  -266.249988    3             
iter:   9  11:01:06  -3.75  -3.03  -266.258070    4             
iter:  10  11:01:23  -4.08  -2.87  -266.229915    3             
iter:  11  11:01:41  -4.36  -3.28  -266.233733    3             
iter:  12  11:01:59  -5.32  -3.34  -266.229751    3             
iter:  13  11:02:17  -5.31  -3.60  -266.228641    2             
iter:  14  11:02:35  -5.45  -3.73  -266.228908    3             
iter:  15  11:02:52  -6.15  -3.85  -266.228849    2             
iter:  16  11:03:10  -5.80  -3.99  -266.228561    2             
iter:  17  11:03:28  -6.98  -3.99  -266.228510    2             
iter:  18  11:03:46  -6.54  -4.17  -266.228739    3             
iter:  19  11:04:04  -7.65  -4.52  -266.228739    2             

Converged after 19 iterations.

Dipole moment: (21.963496, 16.608375, -1.217778) |e|*Ang

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

Kinetic:       -611.269871
Potential:     +458.447055
External:        +0.000000
XC:            -124.138669
Entropy (-ST):   -0.546046
Local:          +11.005770
--------------------------
Free energy:   -266.501762
Extrapolated:  -266.228739

Fermi level: -3.32279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.59937    0.23520
  0   295     -3.49497    0.21209
  0   296     -3.43664    0.18935
  0   297     -3.33916    0.13521

  1   294     -3.74516    0.24639
  1   295     -3.61062    0.23669
  1   296     -3.55027    0.22669
  1   297     -3.44115    0.19140


No gap

Forces in eV/Ang:
  0 Cu    0.01151   -0.00325    0.03920
  1 Cu    0.00536   -0.00528    0.04262
  2 Cu   -0.00989   -0.00302    0.03818
  3 Cu   -0.00247    0.00621    0.04699
  4 Cu    0.01481    0.01349   -0.03510
  5 Cu    0.00744   -0.05930   -0.00315
  6 Cu    0.01209    0.03203    0.05186
  7 Cu    0.00176   -0.01604   -0.03672
  8 Cu   -0.00475    0.02337    0.01388
  9 Cu    0.05031   -0.03116   -0.05448
 10 Cu    0.03569    0.02772    0.03804
 11 Cu   -0.06175    0.01905    0.12046
 12 Cu   -0.08233   -0.04249   -0.05611
 13 Cu   -0.02346    0.12677   -0.02972
 14 Cu   -0.02475    0.05015    0.07381
 15 Cu    0.04336    0.00620    0.00504
 16 Cu    0.00313   -0.00700    0.02471
 17 Cu    0.00762    0.00967    0.03927
 18 Cu    0.00304   -0.00411    0.05662
 19 Cu   -0.00451    0.00997    0.04844
 20 Cu   -0.00211   -0.00469   -0.02582
 21 Cu    0.00004   -0.00301   -0.00340
 22 Cu   -0.00584    0.00443   -0.01944
 23 Cu    0.04577   -0.02802   -0.10964
 24 Cu   -0.00203   -0.00859    0.01314
 25 Cu    0.00142   -0.02700    0.03761
 26 Cu    0.01830   -0.00278    0.01556
 27 Cu   -0.02726    0.02101   -0.00251
 28 Cu    0.02697   -0.03411    0.00698
 29 Cu    0.02938    0.01644   -0.01248
 30 Cu   -0.00037    0.00737    0.05271
 31 Cu   -0.00239   -0.00188    0.04241
 32 Cu    0.00381   -0.01095   -0.05319
 33 Cu    0.00629    0.00861   -0.04215
 34 Cu    0.02068   -0.04976    0.01572
 35 Cu    0.04175   -0.01483    0.03441
 36 Cu   -0.05472    0.04400   -0.03470
 37 Cu    0.01523    0.02219    0.00302
 38 Cu   -0.00474   -0.00517    0.05838
 39 Cu   -0.00207    0.00753    0.05599
 40 Cu    0.01490    0.00474   -0.03605
 41 Cu   -0.00704   -0.01017   -0.00868
 42 Cu    0.01501   -0.00638    0.04398
 43 Cu   -0.00462   -0.00982   -0.09421
 44 Cu    0.00771    0.06283   -0.07973
 45 Cu    0.04962    0.05948   -0.02719
 46 Cu   -0.01205   -0.05801   -0.06453
 47 Cu   -0.02407    0.09719   -0.00897
 48 H    -0.07255    0.07743    0.05202
 49 H     0.08891    0.01129    0.38726
 50 H    -0.78111   -0.20418    0.38432
 51 H     0.52289    0.08859   -0.15560
 52 H    -0.11677   -0.22790   -0.09699
 53 H     0.13860   -0.02201   -0.01731
 54 H     0.07468   -0.02061    0.15589
 55 H     0.37531    0.50613    0.28393
 56 H    -0.13869   -0.11653    0.03116
 57 H     0.05581   -0.26993   -0.05368
 58 H     0.09836   -0.11941    0.03441
 59 H     0.08520   -0.05607    0.00296
 60 H    -0.03053   -0.05497    0.17704
 61 H    -0.09260   -0.31572    0.04101
 62 H    -0.03311   -0.05853    0.37933
 63 H    -0.14144   -0.00071   -0.08091
 64 H     0.08557   -0.12689    0.01820
 65 O    -0.04071   -0.10044   -0.34705
 66 O    -0.48816   -0.10178    0.02151
 67 O     0.23500    0.42095   -0.52722
 68 O     0.49890   -0.26371   -0.27528
 69 O    -0.22933    0.25659    0.13274
 70 O    -0.03519    0.02467   -0.10766
 71 O    -0.16699    0.10997   -0.06676
 72 O     0.11929    0.27462    0.00039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OH O   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172933    1.468986   14.179911    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467811    3.691364   14.198383    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740297    1.472433   14.186346    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026858    3.703851   14.213075    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.368734    4.428074   16.288874    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045938    2.189549   16.278125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.776127    4.442805   16.375356    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474862    2.169736   16.268968    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750972    5.915416   14.207227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025011    8.148284   14.192835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311240    5.924645   14.200000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592859    8.151021   14.188541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601284    6.669586   16.280316    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327930    8.893803   16.274013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.074123    6.667536   16.288597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314507    1.477561   14.180056    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626442    3.713000   14.211003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.243623    4.456815   16.356255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627911    2.209887   16.260933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167352    5.923643   14.187620    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454471    8.128614   14.202607    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755937    8.881285   16.268664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473038    6.716126   16.312944    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171495    8.882662   16.264955    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247588    1.296251   20.017042    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074201    2.129478   18.991836    ( 0.0000,  0.0000,  0.0000)
  50 H      5.819897    2.071154   20.865700    ( 0.0000,  0.0000,  0.0000)
  51 H      2.982256    4.275591   20.099944    ( 0.0000,  0.0000,  0.0000)
  52 H      2.463776    5.250866   17.233056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581057    3.617685   20.094327    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028621    4.670452   19.013562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.539378    1.338600   20.813517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.321163    3.520238   20.393715    ( 0.0000,  0.0000,  0.0000)
  57 H      0.510808    5.938774   20.724601    ( 0.0000,  0.0000,  0.0000)
  58 H      6.811639    6.738787   20.966695    ( 0.0000,  0.0000,  0.0000)
  59 H      2.769333    8.812993   20.022776    ( 0.0000,  0.0000,  0.0000)
  60 H      3.955486    8.981437   18.981520    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631748    7.903144   20.459680    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982620    8.592182   18.990243    ( 0.0000,  0.0000,  0.0000)
  63 H      4.758007    5.706059   20.535788    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612724    7.303084   20.536877    ( 0.0000,  0.0000,  0.0000)
  65 O      7.390667    2.167822   19.913447    ( 0.0000,  0.0000,  0.0000)
  66 O      3.947995    4.328334   19.879291    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112010    8.844755   19.924342    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916109    2.151754   21.216065    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134633    6.842000   21.054253    ( 0.0000,  0.0000,  0.0000)
  70 O      3.799071    8.816451   19.937979    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119560    4.481659   19.979960    ( 0.0000,  0.0000,  0.0000)
  72 O      5.203098    6.556763   20.851922    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:35  -2.13   +inf  -266.586738    31            
iter:   2  11:04:53  -3.20  -2.43  -266.414621    4             
iter:   3  11:05:10  -3.66  -2.52  -266.346825    3             
iter:   4  11:05:28  -3.32  -2.62  -266.265934    4             
iter:   5  11:05:46  -3.62  -2.78  -266.222106    3             
iter:   6  11:06:04  -3.99  -2.99  -266.214556    3             
iter:   7  11:06:22  -3.81  -3.12  -266.222275    3             
iter:   8  11:06:39  -4.12  -3.15  -266.205919    3             
iter:   9  11:06:57  -5.35  -3.58  -266.205322    3             
iter:  10  11:07:15  -5.15  -3.55  -266.205706    3             
iter:  11  11:07:33  -5.00  -3.68  -266.204973    2             
iter:  12  11:07:50  -5.93  -3.85  -266.204873    2             
iter:  13  11:08:08  -5.58  -3.96  -266.204561    3             
iter:  14  11:08:26  -6.19  -4.10  -266.204486    2             
iter:  15  11:08:44  -6.92  -4.46  -266.204459    2             
iter:  16  11:09:02  -7.14  -4.51  -266.204452    2             
iter:  17  11:09:19  -7.19  -4.66  -266.204454    2             
iter:  18  11:09:37  -7.88  -4.62  -266.204461    2             

Converged after 18 iterations.

Dipole moment: (21.638059, 15.501494, -1.149520) |e|*Ang

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

Kinetic:       -607.940401
Potential:     +455.932195
External:        +0.000000
XC:            -124.948683
Entropy (-ST):   -0.539637
Local:          +11.022246
--------------------------
Free energy:   -266.474279
Extrapolated:  -266.204461

Fermi level: -3.26958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54765    0.23540
  0   295     -3.44201    0.21217
  0   296     -3.38151    0.18846
  0   297     -3.28649    0.13554

  1   294     -3.68492    0.24613
  1   295     -3.55973    0.23698
  1   296     -3.49761    0.22681
  1   297     -3.38637    0.19069


No gap

Forces in eV/Ang:
  0 Cu    0.01147   -0.00322    0.03667
  1 Cu    0.00297   -0.00613    0.04175
  2 Cu   -0.00835   -0.00372    0.03476
  3 Cu   -0.00080    0.00618    0.04443
  4 Cu    0.03104    0.00478   -0.04944
  5 Cu    0.01287   -0.04075   -0.02005
  6 Cu    0.01670    0.03200    0.06571
  7 Cu    0.00022   -0.01615   -0.03382
  8 Cu    0.01118    0.03104   -0.00983
  9 Cu    0.00813    0.02427   -0.00479
 10 Cu    0.04358    0.00755   -0.01692
 11 Cu   -0.04098    0.01976    0.08585
 12 Cu   -0.08612   -0.00701   -0.02110
 13 Cu    0.00386    0.09936    0.00970
 14 Cu    0.07531   -0.04388    0.00780
 15 Cu    0.00421    0.08147    0.01891
 16 Cu    0.00413   -0.00575    0.02221
 17 Cu    0.00770    0.00825    0.03802
 18 Cu    0.00146   -0.00340    0.05344
 19 Cu   -0.00529    0.01036    0.04439
 20 Cu    0.00166   -0.00978   -0.01754
 21 Cu    0.01671   -0.01255   -0.01602
 22 Cu   -0.02173   -0.00899   -0.03787
 23 Cu   -0.01799    0.01284   -0.05680
 24 Cu   -0.00126   -0.00641   -0.00745
 25 Cu    0.02284   -0.03010   -0.01544
 26 Cu    0.02295   -0.01772   -0.00824
 27 Cu    0.02508    0.01362   -0.01620
 28 Cu   -0.00729    0.03879    0.03624
 29 Cu   -0.05464    0.02607   -0.00476
 30 Cu   -0.00209    0.00619    0.05248
 31 Cu   -0.00152   -0.00076    0.04027
 32 Cu    0.00919   -0.01354   -0.05690
 33 Cu    0.00045    0.00528   -0.05275
 34 Cu    0.00201   -0.01694    0.01242
 35 Cu    0.01672   -0.00830    0.01099
 36 Cu   -0.27351   -0.09863   -0.20040
 37 Cu   -0.01256    0.03889    0.01609
 38 Cu   -0.00423   -0.00375    0.05508
 39 Cu   -0.00178    0.00735    0.05168
 40 Cu    0.00643    0.01202   -0.07222
 41 Cu    0.00168   -0.01064   -0.03532
 42 Cu    0.02207   -0.01303    0.01129
 43 Cu    0.03303    0.00259   -0.03539
 44 Cu    0.01596    0.03835   -0.03791
 45 Cu    0.03051    0.02850   -0.02528
 46 Cu    0.01260   -0.19576    0.05383
 47 Cu    0.01368    0.04910   -0.01440
 48 H    -0.13022    0.25070   -0.11629
 49 H    -0.19506   -0.01304   -0.52560
 50 H     1.26239    0.30205   -0.13552
 51 H    -0.26282    0.19802   -0.05620
 52 H     0.06062   -0.02043    0.06748
 53 H     0.12125    0.18857   -0.11431
 54 H     0.02309   -0.02955    0.04545
 55 H    -0.79094   -0.61165   -0.09513
 56 H    -0.02250    0.12690   -0.14815
 57 H    -0.25825    0.80466    0.25241
 58 H     0.25458    0.11604    0.02383
 59 H     0.26562    0.06384   -0.07450
 60 H     0.01219   -0.00233   -0.14503
 61 H     0.20229    0.26379   -0.09279
 62 H    -0.04281   -0.06242   -0.59177
 63 H    -0.06334    0.06230   -0.02023
 64 H     0.21272   -0.10258    0.06241
 65 O     0.35623   -0.27200    0.72770
 66 O     0.23953   -0.45243   -0.02493
 67 O    -0.37232   -0.56314    0.89101
 68 O    -0.49072    0.34632    0.48284
 69 O     0.04845   -0.67944   -0.40089
 70 O    -0.13282   -0.04078    0.33611
 71 O    -0.19720   -0.18482    0.12221
 72 O    -0.08785    0.17533   -0.14330

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 OHO    H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172437    1.468943   14.179436    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462453    3.696699   14.203536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737628    1.471770   14.184091    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026156    3.705009   14.210683    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.369083    4.432605   16.293092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044655    2.184627   16.282660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.783893    4.430578   16.372147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468001    2.173262   16.270889    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744762    5.919054   14.214432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024265    8.149701   14.193030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309829    5.926511   14.197389    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591322    8.151685   14.187836    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602617    6.669503   16.280971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323369    8.898621   16.277873    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066470    6.668533   16.291152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311591    1.481052   14.180063    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.621586    3.714658   14.209223    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.239498    4.450811   16.356436    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622710    2.209364   16.263534    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169045    5.925280   14.197571    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453878    8.123080   14.211934    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749318    8.877565   16.271417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475731    6.699965   16.338732    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173280    8.874268   16.267189    ( 0.0000,  0.0000,  0.0000)
  48 H      0.241045    1.294770   20.014571    ( 0.0000,  0.0000,  0.0000)
  49 H      7.075758    2.133038   18.982422    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843875    2.101555   20.836432    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976309    4.267708   20.103217    ( 0.0000,  0.0000,  0.0000)
  52 H      2.515333    5.270388   17.266153    ( 0.0000,  0.0000,  0.0000)
  53 H      0.566555    3.622620   20.087383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018988    4.663607   19.005688    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505279    1.319522   20.788790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333856    3.508211   20.401635    ( 0.0000,  0.0000,  0.0000)
  57 H      0.508868    5.951994   20.722181    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819598    6.746552   20.964180    ( 0.0000,  0.0000,  0.0000)
  59 H      2.773100    8.833508   20.021485    ( 0.0000,  0.0000,  0.0000)
  60 H      3.957118    8.991518   18.976613    ( 0.0000,  0.0000,  0.0000)
  61 H      0.642610    7.922256   20.451966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990560    8.608163   18.982210    ( 0.0000,  0.0000,  0.0000)
  63 H      4.748804    5.705489   20.536023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612080    7.307770   20.538411    ( 0.0000,  0.0000,  0.0000)
  65 O      7.387978    2.162935   19.918920    ( 0.0000,  0.0000,  0.0000)
  66 O      3.955211    4.313283   19.891693    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096493    8.826164   19.938720    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914166    2.137253   21.198970    ( 0.0000,  0.0000,  0.0000)
  69 O      0.136647    6.833025   21.050715    ( 0.0000,  0.0000,  0.0000)
  70 O      3.797391    8.823699   19.936614    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125210    4.467641   19.970438    ( 0.0000,  0.0000,  0.0000)
  72 O      5.196542    6.556298   20.843710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:08  -2.63   +inf  -266.404766    4             
iter:   2  11:10:26  -3.56  -2.61  -266.364221    4             
iter:   3  11:10:44  -4.01  -2.72  -266.328978    3             
iter:   4  11:11:02  -4.41  -2.85  -266.308170    3             
iter:   5  11:11:19  -3.84  -3.01  -266.295090    3             
iter:   6  11:11:37  -4.38  -3.15  -266.288483    3             
iter:   7  11:11:55  -4.51  -3.36  -266.288469    3             
iter:   8  11:12:13  -4.95  -3.51  -266.288223    3             
iter:   9  11:12:31  -4.80  -3.55  -266.286559    3             
iter:  10  11:12:48  -5.93  -3.69  -266.285933    2             
iter:  11  11:13:06  -5.69  -3.86  -266.285931    2             
iter:  12  11:13:24  -5.72  -3.98  -266.285725    2             
iter:  13  11:13:42  -6.40  -4.12  -266.285692    2             
iter:  14  11:14:00  -6.21  -4.29  -266.285691    2             
iter:  15  11:14:18  -7.00  -4.46  -266.285637    2             
iter:  16  11:14:35  -7.62  -4.73  -266.285635    2             

Converged after 16 iterations.

Dipole moment: (21.820381, 16.199336, -1.191996) |e|*Ang

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

Kinetic:       -610.081345
Potential:     +457.537871
External:        +0.000000
XC:            -124.468006
Entropy (-ST):   -0.542483
Local:          +10.997086
--------------------------
Free energy:   -266.556877
Extrapolated:  -266.285635

Fermi level: -3.30299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.58038    0.23531
  0   295     -3.47521    0.21210
  0   296     -3.41584    0.18889
  0   297     -3.31950    0.13530

  1   294     -3.72231    0.24628
  1   295     -3.59189    0.23682
  1   296     -3.53072    0.22675
  1   297     -3.42059    0.19106


No gap

Forces in eV/Ang:
  0 Cu    0.01131   -0.00316    0.03708
  1 Cu    0.00398   -0.00554    0.04104
  2 Cu   -0.00907   -0.00324    0.03591
  3 Cu   -0.00171    0.00637    0.04495
  4 Cu    0.02231    0.00950   -0.04196
  5 Cu    0.01014   -0.05148   -0.01106
  6 Cu    0.01379    0.03235    0.05737
  7 Cu    0.00116   -0.01620   -0.03554
  8 Cu    0.00232    0.02703    0.00657
  9 Cu    0.03159   -0.00665   -0.03094
 10 Cu    0.03960    0.01928    0.01620
 11 Cu   -0.05289    0.01919    0.10652
 12 Cu   -0.08242   -0.02877   -0.03585
 13 Cu   -0.01232    0.11442   -0.00974
 14 Cu    0.02224    0.00761    0.04758
 15 Cu    0.02667    0.03976    0.01396
 16 Cu    0.00354   -0.00653    0.02256
 17 Cu    0.00783    0.00901    0.03772
 18 Cu    0.00198   -0.00379    0.05420
 19 Cu   -0.00507    0.01006    0.04576
 20 Cu   -0.00076   -0.00695   -0.02199
 21 Cu    0.00753   -0.00695   -0.00879
 22 Cu   -0.01354   -0.00137   -0.02762
 23 Cu    0.01726   -0.01005   -0.08518
 24 Cu   -0.00052   -0.00722    0.00447
 25 Cu    0.01173   -0.02810    0.01482
 26 Cu    0.01961   -0.00987    0.00678
 27 Cu   -0.00413    0.01933   -0.00507
 28 Cu    0.01271   -0.00054    0.02229
 29 Cu   -0.01032    0.01975   -0.00349
 30 Cu   -0.00109    0.00680    0.05156
 31 Cu   -0.00172   -0.00136    0.04003
 32 Cu    0.00581   -0.01244   -0.05526
 33 Cu    0.00368    0.00685   -0.04786
 34 Cu    0.01211   -0.03611    0.01707
 35 Cu    0.03210   -0.01069    0.02807
 36 Cu   -0.13179   -0.00898   -0.08982
 37 Cu    0.00474    0.03030    0.00907
 38 Cu   -0.00421   -0.00460    0.05556
 39 Cu   -0.00187    0.00718    0.05293
 40 Cu    0.01099    0.00820   -0.05218
 41 Cu   -0.00269   -0.01035   -0.02060
 42 Cu    0.01870   -0.00908    0.02942
 43 Cu    0.01150   -0.00445   -0.06636
 44 Cu    0.01107    0.04992   -0.05874
 45 Cu    0.04125    0.04602   -0.02313
 46 Cu    0.00289   -0.11205   -0.01053
 47 Cu   -0.00826    0.07577   -0.01033
 48 H    -0.09905    0.15780   -0.02045
 49 H    -0.02838    0.00488   -0.00493
 50 H     0.06698    0.05178    0.16408
 51 H     0.18301    0.13784   -0.11299
 52 H    -0.06037   -0.14829   -0.03912
 53 H     0.12709    0.06435   -0.05937
 54 H     0.04766   -0.02553    0.10337
 55 H    -0.12498    0.04734    0.13025
 56 H    -0.08673   -0.00695   -0.04421
 57 H    -0.10126    0.24744    0.10211
 58 H     0.17483   -0.01589    0.03269
 59 H     0.16726   -0.00292   -0.02774
 60 H    -0.01212   -0.03057    0.03607
 61 H     0.08553    0.03709   -0.06414
 62 H    -0.02748   -0.04568   -0.07955
 63 H    -0.10699    0.02812   -0.05188
 64 H     0.14055   -0.11773    0.03891
 65 O     0.13961   -0.18931    0.13238
 66 O    -0.17726   -0.26058    0.04498
 67 O    -0.10177   -0.14546    0.21042
 68 O     0.08160   -0.02394    0.04383
 69 O    -0.10626   -0.19933   -0.12760
 70 O    -0.09104    0.00105    0.10504
 71 O    -0.18462   -0.01389    0.03744
 72 O     0.01451    0.22011   -0.05989

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   OHH O   H OH O   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172712    1.472173   14.180979    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468689    3.692918   14.196890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743200    1.474646   14.187821    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020257    3.706591   14.223941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358997    4.427152   16.286939    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043436    2.200231   16.279507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.779579    4.439493   16.381551    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474255    2.175813   16.271883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750154    5.916118   14.200584    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024516    8.148197   14.193881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311502    5.922549   14.201005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594214    8.150464   14.189463    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600736    6.671831   16.280402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326952    8.895679   16.278705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.069176    6.670368   16.289594    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314424    1.475012   14.182406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.627284    3.712452   14.213256    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.227141    4.453469   16.346724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625453    2.212949   16.263630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169111    5.924066   14.184781    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455269    8.131914   14.200574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756985    8.885068   16.267760    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474207    6.695835   16.324124    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171172    8.887448   16.265150    ( 0.0000,  0.0000,  0.0000)
  48 H      0.233764    1.309719   20.014707    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072699    2.132279   18.986486    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839156    2.086810   20.864682    ( 0.0000,  0.0000,  0.0000)
  51 H      2.990874    4.284621   20.089303    ( 0.0000,  0.0000,  0.0000)
  52 H      2.490516    5.239222   17.249687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.586986    3.622655   20.084709    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028854    4.664359   19.017282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511405    1.331758   20.810169    ( 0.0000,  0.0000,  0.0000)
  56 H      4.319675    3.492459   20.403654    ( 0.0000,  0.0000,  0.0000)
  57 H      0.500281    5.967707   20.733043    ( 0.0000,  0.0000,  0.0000)
  58 H      6.834188    6.739933   20.969194    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786060    8.824736   20.019629    ( 0.0000,  0.0000,  0.0000)
  60 H      3.955120    8.983102   18.985682    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646588    7.916118   20.448328    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983672    8.595519   18.976445    ( 0.0000,  0.0000,  0.0000)
  63 H      4.742760    5.714460   20.531699    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624234    7.299472   20.539278    ( 0.0000,  0.0000,  0.0000)
  65 O      7.401037    2.148465   19.929566    ( 0.0000,  0.0000,  0.0000)
  66 O      3.939741    4.304146   19.884966    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096384    8.824372   19.953256    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921478    2.152184   21.212500    ( 0.0000,  0.0000,  0.0000)
  69 O      0.124167    6.818985   21.039577    ( 0.0000,  0.0000,  0.0000)
  70 O      3.792004    8.823081   19.945342    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101928    4.477893   19.979878    ( 0.0000,  0.0000,  0.0000)
  72 O      5.201449    6.569977   20.840870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:15:06  -2.50   +inf  -267.155005    4             
iter:   2  11:15:24  -2.31  -2.09  -267.864040    35            
iter:   3  11:15:42  -2.50  -2.10  -266.786556    4             
iter:   4  11:16:00  -3.45  -2.34  -266.355482    3             
iter:   5  11:16:17  -3.57  -2.71  -266.284288    4             
iter:   6  11:16:35  -3.86  -2.92  -266.257512    3             
iter:   7  11:16:53  -4.30  -3.02  -266.249315    2             
iter:   8  11:17:11  -4.19  -3.18  -266.249292    3             
iter:   9  11:17:29  -5.21  -3.31  -266.247828    3             
iter:  10  11:17:47  -4.68  -3.31  -266.243728    3             
iter:  11  11:18:04  -6.11  -3.72  -266.243649    2             
iter:  12  11:18:22  -5.68  -3.77  -266.243672    2             
iter:  13  11:18:40  -5.73  -3.91  -266.243534    2             
iter:  14  11:18:58  -6.46  -4.18  -266.243577    2             
iter:  15  11:19:16  -6.65  -4.16  -266.243435    2             
iter:  16  11:19:33  -6.39  -4.43  -266.243412    2             
iter:  17  11:19:51  -6.89  -4.35  -266.243413    2             
iter:  18  11:20:09  -7.60  -4.65  -266.243405    2             

Converged after 18 iterations.

Dipole moment: (22.255541, 15.915828, -1.181611) |e|*Ang

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

Kinetic:       -603.517484
Potential:     +452.718638
External:        +0.000000
XC:            -126.170004
Entropy (-ST):   -0.541113
Local:          +10.996002
--------------------------
Free energy:   -266.513962
Extrapolated:  -266.243405

Fermi level: -3.29554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57411    0.23547
  0   295     -3.46715    0.21191
  0   296     -3.40791    0.18867
  0   297     -3.31263    0.13565

  1   294     -3.71299    0.24621
  1   295     -3.58469    0.23686
  1   296     -3.52338    0.22677
  1   297     -3.41263    0.19083


No gap

Forces in eV/Ang:
  0 Cu    0.01164   -0.00286    0.03908
  1 Cu    0.00409   -0.00586    0.04588
  2 Cu   -0.00902   -0.00278    0.03805
  3 Cu   -0.00134    0.00593    0.04808
  4 Cu    0.03948    0.00651   -0.04334
  5 Cu    0.01415   -0.03353   -0.01626
  6 Cu    0.00801    0.03543    0.09088
  7 Cu    0.00191   -0.01436   -0.02967
  8 Cu    0.01724    0.01989   -0.01157
  9 Cu   -0.00233    0.02269    0.00222
 10 Cu    0.02357    0.00280   -0.02098
 11 Cu   -0.00365    0.00728    0.00625
 12 Cu   -0.04833    0.01976    0.00400
 13 Cu    0.01728    0.02910    0.02555
 14 Cu    0.02249   -0.02167    0.00719
 15 Cu   -0.00129    0.05963    0.01117
 16 Cu    0.00378   -0.00641    0.02686
 17 Cu    0.00706    0.00860    0.03967
 18 Cu    0.00223   -0.00414    0.05673
 19 Cu   -0.00454    0.01036    0.04697
 20 Cu    0.00175   -0.01083   -0.01156
 21 Cu    0.02394   -0.02422   -0.01280
 22 Cu   -0.02509   -0.01306   -0.03673
 23 Cu   -0.01888    0.02351   -0.01115
 24 Cu    0.00881   -0.00938   -0.00781
 25 Cu    0.01835   -0.01406   -0.01885
 26 Cu    0.01478   -0.01289   -0.00712
 27 Cu    0.02073    0.01032   -0.01526
 28 Cu   -0.00952    0.04390    0.02695
 29 Cu   -0.04099    0.01913   -0.00923
 30 Cu   -0.00163    0.00689    0.05549
 31 Cu   -0.00219   -0.00126    0.04473
 32 Cu    0.00809   -0.01089   -0.04983
 33 Cu   -0.00325    0.00619   -0.05292
 34 Cu    0.00039    0.00381    0.00512
 35 Cu   -0.00881   -0.00692   -0.01877
 36 Cu   -0.12330   -0.04278   -0.10689
 37 Cu   -0.01849    0.01461    0.02255
 38 Cu   -0.00481   -0.00450    0.05793
 39 Cu   -0.00183    0.00761    0.05328
 40 Cu    0.00455    0.01389   -0.07568
 41 Cu    0.00491   -0.00557   -0.04288
 42 Cu    0.02005   -0.01605   -0.00360
 43 Cu    0.02752    0.01287   -0.01056
 44 Cu    0.01209    0.00635    0.01377
 45 Cu   -0.00069   -0.00037   -0.01571
 46 Cu    0.00474   -0.07731    0.00242
 47 Cu    0.03873    0.00060   -0.00513
 48 H     0.47683   -0.75755    0.07858
 49 H     0.14443   -0.01469    0.46415
 50 H     0.68040    0.12287   -0.03017
 51 H    -1.11781    0.05516    0.21490
 52 H    -0.04262   -0.04805   -0.00200
 53 H    -0.17543   -0.31626    0.02562
 54 H    -0.00116    0.02715   -0.16897
 55 H    -0.21713    0.03245    0.15030
 56 H    -0.18897    0.25318   -0.18047
 57 H     0.28209   -0.83475   -0.26268
 58 H    -0.64957   -0.09865   -0.06042
 59 H    -0.45419    0.00984    0.07866
 60 H     0.02257   -0.01659    0.00270
 61 H     0.10019    0.19104   -0.04783
 62 H     0.08918    0.19608    0.80836
 63 H     0.10885    0.29135    0.08434
 64 H    -0.37823    0.60424   -0.20195
 65 O    -0.68046    0.82865   -0.42880
 66 O     1.25349   -0.39803   -0.16616
 67 O    -0.19081   -0.55034   -0.76820
 68 O    -0.48489   -0.14377    0.14742
 69 O     0.39019    0.98574    0.44988
 70 O     0.56783    0.04022    0.04149
 71 O     0.25140    0.25012    0.15544
 72 O     0.21090   -0.91676    0.05466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172531    1.470047   14.179963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464585    3.695406   14.201264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739533    1.472753   14.185366    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024139    3.705550   14.215216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.365635    4.430740   16.290988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044238    2.189962   16.281582    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782418    4.433626   16.375362    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470139    2.174134   16.271229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746605    5.918050   14.209697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024351    8.149187   14.193321    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310401    5.925156   14.198625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592311    8.151268   14.188393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601974    6.670299   16.280777    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324594    8.897615   16.278157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067395    6.669161   16.290619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312560    1.478987   14.180864    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.623534    3.713904   14.210602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.235273    4.451720   16.353116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623648    2.210589   16.263567    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169068    5.924865   14.193198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454354    8.126101   14.208050    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751939    8.880130   16.270167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.475210    6.698553   16.333738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172559    8.878774   16.266492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.238556    1.299881   20.014617    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074712    2.132778   18.983811    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842262    2.096514   20.846090    ( 0.0000,  0.0000,  0.0000)
  51 H      2.981289    4.273491   20.098460    ( 0.0000,  0.0000,  0.0000)
  52 H      2.506848    5.259732   17.260523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.573540    3.622632   20.086469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022361    4.663864   19.009652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507373    1.323706   20.796100    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329007    3.502825   20.402326    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505932    5.957366   20.725894    ( 0.0000,  0.0000,  0.0000)
  58 H      6.824586    6.744289   20.965894    ( 0.0000,  0.0000,  0.0000)
  59 H      2.777531    8.830509   20.020850    ( 0.0000,  0.0000,  0.0000)
  60 H      3.956434    8.988640   18.979714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.643970    7.920157   20.450722    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988205    8.603840   18.980239    ( 0.0000,  0.0000,  0.0000)
  63 H      4.746738    5.708556   20.534545    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616236    7.304933   20.538707    ( 0.0000,  0.0000,  0.0000)
  65 O      7.392443    2.157988   19.922560    ( 0.0000,  0.0000,  0.0000)
  66 O      3.949921    4.310159   19.889393    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096456    8.825552   19.943690    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916666    2.142358   21.203596    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132380    6.828225   21.046907    ( 0.0000,  0.0000,  0.0000)
  70 O      3.795549    8.823487   19.939598    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117250    4.471146   19.973666    ( 0.0000,  0.0000,  0.0000)
  72 O      5.198220    6.560975   20.842739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:20:40  -2.83   +inf  -266.517035    4             
iter:   2  11:20:58  -3.30  -2.54  -266.440621    3             
iter:   3  11:21:16  -4.06  -2.64  -266.345080    3             
iter:   4  11:21:34  -3.74  -2.95  -266.317695    4             
iter:   5  11:21:51  -4.29  -3.10  -266.307663    3             
iter:   6  11:22:09  -4.55  -3.22  -266.304073    3             
iter:   7  11:22:27  -4.56  -3.40  -266.304212    3             
iter:   8  11:22:45  -5.27  -3.47  -266.302178    2             
iter:   9  11:23:03  -5.36  -3.67  -266.301840    3             
iter:  10  11:23:20  -5.83  -3.88  -266.301828    3             
iter:  11  11:23:38  -5.94  -3.94  -266.301538    2             
iter:  12  11:23:56  -6.62  -4.11  -266.301602    2             
iter:  13  11:24:14  -6.37  -4.09  -266.301621    3             
iter:  14  11:24:32  -7.32  -4.46  -266.301570    2             
iter:  15  11:24:49  -6.88  -4.54  -266.301526    2             
iter:  16  11:25:07  -7.46  -4.69  -266.301532    2             

Converged after 16 iterations.

Dipole moment: (21.964350, 16.103603, -1.187238) |e|*Ang

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

Kinetic:       -607.719113
Potential:     +455.755138
External:        +0.000000
XC:            -125.060448
Entropy (-ST):   -0.541977
Local:          +10.993880
--------------------------
Free energy:   -266.572520
Extrapolated:  -266.301532

Fermi level: -3.29960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57742    0.23537
  0   295     -3.47165    0.21205
  0   296     -3.41229    0.18882
  0   297     -3.31631    0.13542

  1   294     -3.71830    0.24626
  1   295     -3.58859    0.23684
  1   296     -3.52740    0.22676
  1   297     -3.41698    0.19096


No gap

Forces in eV/Ang:
  0 Cu    0.01139   -0.00308    0.03785
  1 Cu    0.00417   -0.00606    0.04200
  2 Cu   -0.00915   -0.00300    0.03671
  3 Cu   -0.00184    0.00592    0.04564
  4 Cu    0.02773    0.00814   -0.04293
  5 Cu    0.01126   -0.04614   -0.01309
  6 Cu    0.01202    0.03285    0.06827
  7 Cu    0.00141   -0.01623   -0.03418
  8 Cu    0.00754    0.02331   -0.00076
  9 Cu    0.02017    0.00319   -0.01955
 10 Cu    0.03361    0.01255    0.00269
 11 Cu   -0.03600    0.01477    0.07194
 12 Cu   -0.07202   -0.01125   -0.02444
 13 Cu   -0.00230    0.08533    0.00169
 14 Cu    0.02158   -0.00209    0.03145
 15 Cu    0.01709    0.04578    0.00993
 16 Cu    0.00381   -0.00660    0.02340
 17 Cu    0.00774    0.00921    0.03841
 18 Cu    0.00186   -0.00393    0.05451
 19 Cu   -0.00491    0.01060    0.04602
 20 Cu    0.00030   -0.00792   -0.01874
 21 Cu    0.01287   -0.01211   -0.01027
 22 Cu   -0.01714   -0.00460   -0.03169
 23 Cu    0.00533    0.00272   -0.05999
 24 Cu    0.00287   -0.00803    0.00024
 25 Cu    0.01333   -0.02166    0.00331
 26 Cu    0.01741   -0.01056    0.00119
 27 Cu    0.00373    0.01587   -0.01298
 28 Cu    0.00407    0.01368    0.02140
 29 Cu   -0.01970    0.01995   -0.00905
 30 Cu   -0.00115    0.00686    0.05273
 31 Cu   -0.00176   -0.00172    0.04092
 32 Cu    0.00689   -0.01260   -0.05404
 33 Cu    0.00145    0.00610   -0.05066
 34 Cu    0.00783   -0.02317    0.01143
 35 Cu    0.01778   -0.00961    0.01168
 36 Cu   -0.12456   -0.01729   -0.09835
 37 Cu   -0.00347    0.02445    0.01249
 38 Cu   -0.00438   -0.00460    0.05597
 39 Cu   -0.00203    0.00765    0.05321
 40 Cu    0.00897    0.01067   -0.06075
 41 Cu   -0.00048   -0.00826   -0.02862
 42 Cu    0.01903   -0.01075    0.01718
 43 Cu    0.01692    0.00274   -0.04707
 44 Cu    0.01156    0.03496   -0.03458
 45 Cu    0.02696    0.02937   -0.02340
 46 Cu    0.00294   -0.10395   -0.00689
 47 Cu    0.00804    0.04920   -0.00947
 48 H     0.07797   -0.12384    0.01131
 49 H     0.02979   -0.00147    0.15802
 50 H     0.27101    0.07621    0.09823
 51 H    -0.23192    0.10345   -0.00803
 52 H    -0.05669   -0.11456   -0.03005
 53 H     0.02077   -0.06131   -0.03102
 54 H     0.02786   -0.00724    0.00827
 55 H    -0.15175    0.04281    0.13668
 56 H    -0.12257    0.08349   -0.09328
 57 H     0.01471   -0.10052   -0.01792
 58 H    -0.08600   -0.04320   -0.00075
 59 H    -0.03433    0.00139    0.00741
 60 H    -0.00102   -0.02621    0.02499
 61 H     0.09090    0.09200   -0.06191
 62 H     0.01250    0.03809    0.23991
 63 H    -0.03264    0.12130   -0.00574
 64 H    -0.02679    0.11725   -0.03936
 65 O    -0.12709    0.11724   -0.07263
 66 O     0.27016   -0.29731   -0.01774
 67 O    -0.12874   -0.28684   -0.15104
 68 O    -0.09831   -0.08370    0.07517
 69 O     0.05049    0.17507    0.06627
 70 O     0.12502    0.01323    0.07224
 71 O    -0.02936    0.06295    0.06575
 72 O     0.05945   -0.15640   -0.03508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H O HO   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.173579    1.475481   14.181278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472802    3.691982   14.192758    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748396    1.476782   14.189192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014654    3.708657   14.235735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.348592    4.424178   16.282346    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042773    2.214002   16.278434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.783195    4.439905   16.385759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478109    2.181057   16.273011    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752489    5.915392   14.190048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024888    8.146877   14.194119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313395    5.919073   14.202434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596920    8.148988   14.190022    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600592    6.674185   16.278804    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328628    8.896057   16.280960    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.068309    6.672984   16.288118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316181    1.470709   14.184177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631097    3.710826   14.215788    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.210857    4.452614   16.333968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626162    2.216520   16.264736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170858    5.923908   14.175893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456899    8.138156   14.193429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762255    8.890358   16.264124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474045    6.684411   16.318846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171314    8.896571   16.263411    ( 0.0000,  0.0000,  0.0000)
  48 H      0.238621    1.303352   20.015915    ( 0.0000,  0.0000,  0.0000)
  49 H      7.075023    2.131736   19.006317    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862122    2.089616   20.885715    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975786    4.299229   20.084829    ( 0.0000,  0.0000,  0.0000)
  52 H      2.472723    5.220073   17.241240    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595873    3.617191   20.080999    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035128    4.663517   19.025648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501543    1.345604   20.834455    ( 0.0000,  0.0000,  0.0000)
  56 H      4.301786    3.494248   20.396543    ( 0.0000,  0.0000,  0.0000)
  57 H      0.498271    5.962889   20.735107    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825893    6.732640   20.970382    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786943    8.821559   20.019980    ( 0.0000,  0.0000,  0.0000)
  60 H      3.953609    8.977216   18.994864    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655639    7.921387   20.441577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982371    8.594540   18.999790    ( 0.0000,  0.0000,  0.0000)
  63 H      4.734248    5.723816   20.527752    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625718    7.306356   20.535936    ( 0.0000,  0.0000,  0.0000)
  65 O      7.393834    2.154191   19.922839    ( 0.0000,  0.0000,  0.0000)
  66 O      3.957083    4.281298   19.874093    ( 0.0000,  0.0000,  0.0000)
  67 O      1.084836    8.797550   19.940968    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916126    2.137761   21.224214    ( 0.0000,  0.0000,  0.0000)
  69 O      0.130117    6.832200   21.043504    ( 0.0000,  0.0000,  0.0000)
  70 O      3.803186    8.822871   19.951415    ( 0.0000,  0.0000,  0.0000)
  71 O      1.090517    4.487610   19.986257    ( 0.0000,  0.0000,  0.0000)
  72 O      5.212447    6.566205   20.838592    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:25:38  -2.38   +inf  -266.637990    4             
iter:   2  11:25:56  -3.06  -2.40  -266.524047    3             
iter:   3  11:26:14  -3.73  -2.50  -266.352483    3             
iter:   4  11:26:32  -3.93  -2.73  -266.314676    3             
iter:   5  11:26:49  -3.67  -2.93  -266.308774    3             
iter:   6  11:27:07  -3.89  -3.02  -266.294733    3             
iter:   7  11:27:25  -4.61  -3.24  -266.293092    3             
iter:   8  11:27:43  -4.74  -3.48  -266.290593    3             
iter:   9  11:28:01  -4.71  -3.53  -266.288588    3             
iter:  10  11:28:18  -5.63  -3.79  -266.288511    2             
iter:  11  11:28:36  -5.97  -3.98  -266.288250    2             
iter:  12  11:28:54  -6.15  -4.01  -266.288331    3             
iter:  13  11:29:12  -6.39  -4.04  -266.288318    2             
iter:  14  11:29:30  -6.40  -4.17  -266.288223    2             
iter:  15  11:29:47  -6.60  -4.29  -266.288226    2             
iter:  16  11:30:05  -6.91  -4.56  -266.288198    2             
iter:  17  11:30:23  -7.54  -4.63  -266.288196    2             

Converged after 17 iterations.

Dipole moment: (21.547992, 17.095206, -1.187625) |e|*Ang

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

Kinetic:       -601.998454
Potential:     +451.605272
External:        +0.000000
XC:            -126.624139
Entropy (-ST):   -0.540549
Local:          +10.999400
--------------------------
Free energy:   -266.558470
Extrapolated:  -266.288196

Fermi level: -3.29867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57878    0.23568
  0   295     -3.46984    0.21177
  0   296     -3.41050    0.18842
  0   297     -3.31568    0.13561

  1   294     -3.71600    0.24621
  1   295     -3.58825    0.23691
  1   296     -3.52644    0.22675
  1   297     -3.41509    0.19052


No gap

Forces in eV/Ang:
  0 Cu    0.01227   -0.00150    0.03718
  1 Cu    0.00475   -0.00504    0.04453
  2 Cu   -0.00928   -0.00123    0.03557
  3 Cu   -0.00100    0.00693    0.04660
  4 Cu    0.05139    0.00659   -0.04505
  5 Cu    0.01685   -0.02179   -0.02041
  6 Cu    0.00215    0.03806    0.11349
  7 Cu    0.00404   -0.01438   -0.02818
  8 Cu    0.02612    0.00894   -0.01156
  9 Cu   -0.02565    0.03480    0.02282
 10 Cu    0.00274   -0.00659   -0.03059
 11 Cu    0.03778   -0.00437   -0.08948
 12 Cu   -0.00242    0.06281    0.04065
 13 Cu    0.03209   -0.06119    0.05355
 14 Cu   -0.04892    0.00049    0.00586
 15 Cu   -0.02006    0.05348    0.00439
 16 Cu    0.00397   -0.00758    0.02561
 17 Cu    0.00590    0.00707    0.03772
 18 Cu    0.00266   -0.00524    0.05464
 19 Cu   -0.00373    0.00937    0.04433
 20 Cu    0.00360   -0.01321   -0.00523
 21 Cu    0.03480   -0.03768   -0.01722
 22 Cu   -0.03125   -0.02103   -0.04588
 23 Cu   -0.03352    0.04289    0.05048
 24 Cu    0.02081   -0.00917   -0.00989
 25 Cu    0.01872    0.00403   -0.03028
 26 Cu    0.00746   -0.00717   -0.00643
 27 Cu    0.02295    0.00715   -0.01596
 28 Cu   -0.01661    0.05951    0.02348
 29 Cu   -0.04525    0.01358   -0.01276
 30 Cu   -0.00214    0.00801    0.05455
 31 Cu   -0.00316   -0.00005    0.04333
 32 Cu    0.00946   -0.00977   -0.04545
 33 Cu   -0.00714    0.00701   -0.05897
 34 Cu   -0.00441    0.02972    0.00369
 35 Cu   -0.04434   -0.00439   -0.05415
 36 Cu   -0.05525   -0.04281   -0.08091
 37 Cu   -0.02729   -0.00773    0.02298
 38 Cu   -0.00563   -0.00552    0.05561
 39 Cu   -0.00156    0.00665    0.05021
 40 Cu    0.00172    0.01873   -0.09214
 41 Cu    0.00968   -0.00088   -0.05984
 42 Cu    0.02116   -0.02128   -0.03186
 43 Cu    0.02792    0.02529    0.02978
 44 Cu    0.00921   -0.02711    0.07233
 45 Cu   -0.03625   -0.03054   -0.00365
 46 Cu    0.00244   -0.00592   -0.01208
 47 Cu    0.06723   -0.05137   -0.00698
 48 H     0.11269   -0.25376    0.03190
 49 H    -0.29766   -0.02852   -0.71554
 50 H    -0.31492    0.03245    0.20081
 51 H     0.26534    0.01798   -0.08116
 52 H    -0.02683   -0.02081    0.00458
 53 H    -0.17900   -0.25182    0.05582
 54 H    -0.01392    0.10267   -0.40782
 55 H    -0.45526   -0.84290   -0.31283
 56 H     0.17530   -0.46555    0.30369
 57 H     0.11656   -0.30405   -0.06376
 58 H    -0.10997    0.04178   -0.00986
 59 H    -0.06080   -0.02463    0.11184
 60 H     0.13373    0.03209   -0.27249
 61 H    -0.13842   -0.19695    0.09755
 62 H    -0.12816   -0.23995   -0.88719
 63 H     0.22418    0.16556    0.09600
 64 H     0.01127    0.25098   -0.00181
 65 O     0.17625    0.23107    0.83103
 66 O    -0.55272    0.42850   -0.47115
 67 O     0.35000    0.47228    0.69921
 68 O     0.80333    0.83503    0.36872
 69 O    -0.03718    0.19482    0.27025
 70 O    -0.04913   -0.07709    0.26974
 71 O     0.34900    0.09493    0.33098
 72 O    -0.30476   -0.46395   -0.15609

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OH O   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.172986    1.472407   14.180534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468153    3.693919   14.197570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743381    1.474502   14.187027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020021    3.706899   14.224126    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.358235    4.427891   16.287236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043602    2.200401   16.280215    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782755    4.436352   16.379877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473600    2.177140   16.272003    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.749160    5.916896   14.201165    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024584    8.148184   14.193667    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311701    5.922515   14.200279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594312    8.150278   14.189100    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601374    6.671986   16.279920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326345    8.896939   16.279375    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067792    6.670821   16.289533    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314132    1.475393   14.182303    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626818    3.712568   14.212853    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.224671    4.452108   16.344802    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624740    2.213165   16.264075    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169845    5.924450   14.185684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455459    8.131335   14.201701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756419    8.884571   16.267543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474704    6.692412   16.327271    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172018    8.886502   16.265154    ( 0.0000,  0.0000,  0.0000)
  48 H      0.238584    1.301388   20.015181    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074848    2.132326   18.993584    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850885    2.093519   20.863296    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978899    4.284667   20.092541    ( 0.0000,  0.0000,  0.0000)
  52 H      2.492030    5.242511   17.252150    ( 0.0000,  0.0000,  0.0000)
  53 H      0.583238    3.620270   20.084094    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027905    4.663714   19.016598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504842    1.333215   20.812754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.317187    3.499101   20.399815    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502605    5.959764   20.729895    ( 0.0000,  0.0000,  0.0000)
  58 H      6.825154    6.739231   20.967843    ( 0.0000,  0.0000,  0.0000)
  59 H      2.781618    8.826623   20.020472    ( 0.0000,  0.0000,  0.0000)
  60 H      3.955208    8.983680   18.986292    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649037    7.920691   20.446751    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985672    8.599802   18.988728    ( 0.0000,  0.0000,  0.0000)
  63 H      4.741314    5.715182   20.531595    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620353    7.305551   20.537504    ( 0.0000,  0.0000,  0.0000)
  65 O      7.393047    2.156339   19.922681    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953031    4.297627   19.882749    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091410    8.813393   19.942508    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916432    2.140362   21.212549    ( 0.0000,  0.0000,  0.0000)
  69 O      0.131397    6.829951   21.045429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.798865    8.823220   19.944729    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105642    4.478295   19.979133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.204398    6.563246   20.840938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:30:54  -2.86   +inf  -266.430553    4             
iter:   2  11:31:12  -3.63  -2.67  -266.384079    3             
iter:   3  11:31:30  -4.31  -2.79  -266.342922    3             
iter:   4  11:31:47  -3.80  -2.98  -266.333168    3             
iter:   5  11:32:05  -4.40  -3.21  -266.324077    3             
iter:   6  11:32:23  -4.94  -3.36  -266.323698    3             
iter:   7  11:32:41  -4.71  -3.46  -266.323408    3             
iter:   8  11:32:59  -5.22  -3.66  -266.321758    2             
iter:   9  11:33:17  -5.91  -3.92  -266.321745    2             
iter:  10  11:33:34  -6.03  -3.97  -266.321786    3             
iter:  11  11:33:52  -6.23  -4.07  -266.321588    2             
iter:  12  11:34:10  -6.61  -4.25  -266.321580    2             
iter:  13  11:34:28  -6.88  -4.33  -266.321599    2             
iter:  14  11:34:45  -7.28  -4.59  -266.321584    2             
iter:  15  11:35:03  -7.37  -4.66  -266.321574    2             
iter:  16  11:35:21  -8.16  -4.81  -266.321572    2             

Converged after 16 iterations.

Dipole moment: (21.786157, 16.578047, -1.188338) |e|*Ang

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

Kinetic:       -605.287258
Potential:     +453.986654
External:        +0.000000
XC:            -125.738559
Entropy (-ST):   -0.541348
Local:          +10.988266
--------------------------
Free energy:   -266.592246
Extrapolated:  -266.321572

Fermi level: -3.29983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57864    0.23551
  0   295     -3.47149    0.21192
  0   296     -3.41218    0.18866
  0   297     -3.31664    0.13548

  1   294     -3.71795    0.24624
  1   295     -3.58909    0.23687
  1   296     -3.52766    0.22676
  1   297     -3.41684    0.19079


No gap

Forces in eV/Ang:
  0 Cu    0.01090   -0.00342    0.03787
  1 Cu    0.00340   -0.00600    0.04354
  2 Cu   -0.00847   -0.00311    0.03646
  3 Cu   -0.00172    0.00594    0.04652
  4 Cu    0.03792    0.00806   -0.04241
  5 Cu    0.01398   -0.03588   -0.01712
  6 Cu    0.00700    0.03593    0.09039
  7 Cu    0.00234   -0.01533   -0.03137
  8 Cu    0.01493    0.01893   -0.00327
  9 Cu    0.00066    0.01657   -0.00120
 10 Cu    0.02069    0.00645   -0.01143
 11 Cu   -0.00257    0.00476    0.00206
 12 Cu   -0.04145    0.01738    0.00429
 13 Cu    0.01395    0.02291    0.02389
 14 Cu   -0.00783   -0.00217    0.02189
 15 Cu    0.00005    0.04934    0.00804
 16 Cu    0.00399   -0.00620    0.02514
 17 Cu    0.00792    0.00895    0.03869
 18 Cu    0.00097   -0.00364    0.05496
 19 Cu   -0.00530    0.01084    0.04584
 20 Cu    0.00156   -0.01096   -0.01315
 21 Cu    0.02210   -0.02319   -0.01141
 22 Cu   -0.02353   -0.01153   -0.03709
 23 Cu   -0.01128    0.01847   -0.01274
 24 Cu    0.01178   -0.00814   -0.00498
 25 Cu    0.01564   -0.01172   -0.01237
 26 Cu    0.01222   -0.00904   -0.00074
 27 Cu    0.01124    0.00942   -0.01912
 28 Cu   -0.00596    0.03693    0.01820
 29 Cu   -0.03189    0.01536   -0.00841
 30 Cu   -0.00145    0.00618    0.05356
 31 Cu   -0.00112   -0.00139    0.04181
 32 Cu    0.00803   -0.01174   -0.05037
 33 Cu   -0.00162    0.00690   -0.05378
 34 Cu    0.00190    0.00221    0.00978
 35 Cu   -0.00945   -0.00739   -0.01385
 36 Cu   -0.09351   -0.03051   -0.09039
 37 Cu   -0.01349    0.01305    0.01380
 38 Cu   -0.00380   -0.00417    0.05583
 39 Cu   -0.00192    0.00751    0.05222
 40 Cu    0.00609    0.01389   -0.07569
 41 Cu    0.00386   -0.00556   -0.04346
 42 Cu    0.02044   -0.01519   -0.00407
 43 Cu    0.02116    0.01160   -0.01321
 44 Cu    0.01006    0.00685    0.01249
 45 Cu   -0.00040    0.00445   -0.01444
 46 Cu    0.00429   -0.06137   -0.01090
 47 Cu    0.03383    0.00783   -0.01682
 48 H     0.09234   -0.18075    0.02032
 49 H    -0.10589   -0.01286   -0.20715
 50 H     0.01761    0.05798    0.14572
 51 H    -0.02639    0.07108   -0.03694
 52 H    -0.04499   -0.07481   -0.01592
 53 H    -0.07582   -0.15132    0.00804
 54 H     0.00459    0.04074   -0.17694
 55 H    -0.26990   -0.32278   -0.05019
 56 H     0.00816   -0.14412    0.06863
 57 H     0.05873   -0.18990   -0.03797
 58 H    -0.09786   -0.00658   -0.00434
 59 H    -0.04695   -0.01045    0.05227
 60 H     0.05747   -0.00041   -0.10272
 61 H    -0.00175   -0.01647   -0.00233
 62 H    -0.04642   -0.08037   -0.22419
 63 H     0.07754    0.13769    0.03777
 64 H    -0.01147    0.17492   -0.02316
 65 O    -0.01039    0.17161    0.30244
 66 O    -0.07517   -0.00300   -0.21292
 67 O     0.07008    0.02233    0.20395
 68 O     0.27427    0.28737    0.20510
 69 O     0.01324    0.17146    0.16595
 70 O     0.05253   -0.03493    0.15141
 71 O     0.15507    0.08208    0.18497
 72 O    -0.09651   -0.29517   -0.08792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175883    1.479700   14.181451    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477457    3.691065   14.187968    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755223    1.478970   14.189784    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011388    3.709791   14.244263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336672    4.421960   16.278685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044248    2.227907   16.279198    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782026    4.444575   16.389188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483394    2.189087   16.274571    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.755053    5.915521   14.178874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026627    8.144736   14.193592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317067    5.914726   14.203026    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600590    8.146735   14.190586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601543    6.676545   16.276133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330830    8.898340   16.283438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.066611    6.675684   16.285660    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318618    1.466689   14.186571    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.634330    3.708162   14.216677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190614    4.450863   16.314698    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627182    2.220672   16.266621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173574    5.924234   14.164738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459282    8.145901   14.185410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.768610    8.896126   16.259785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473131    6.676353   16.302886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173953    8.907438   16.260243    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247683    1.290840   20.018868    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064007    2.129079   19.001451    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867895    2.091137   20.927861    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978810    4.322775   20.072506    ( 0.0000,  0.0000,  0.0000)
  52 H      2.437897    5.191329   17.228037    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603103    3.601473   20.080866    ( 0.0000,  0.0000,  0.0000)
  54 H      1.044738    4.668136   19.025295    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480108    1.338882   20.859962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287652    3.491874   20.391310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.498535    5.947882   20.737659    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805964    6.724138   20.971451    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787419    8.811051   20.025768    ( 0.0000,  0.0000,  0.0000)
  60 H      3.957560    8.969685   18.996151    ( 0.0000,  0.0000,  0.0000)
  61 H      0.657670    7.916143   20.439618    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973505    8.579122   18.989968    ( 0.0000,  0.0000,  0.0000)
  63 H      4.731743    5.732017   20.522736    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635195    7.313913   20.535323    ( 0.0000,  0.0000,  0.0000)
  65 O      7.395444    2.165569   19.949728    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933698    4.265704   19.843840    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089341    8.790406   19.954677    ( 0.0000,  0.0000,  0.0000)
  68 O      4.947665    2.136779   21.254756    ( 0.0000,  0.0000,  0.0000)
  69 O      0.141689    6.849100   21.059825    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812635    8.818696   19.970259    ( 0.0000,  0.0000,  0.0000)
  71 O      1.093134    4.503762   20.005658    ( 0.0000,  0.0000,  0.0000)
  72 O      5.212795    6.564988   20.834070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:35:52  -2.00   +inf  -268.100923    33            
iter:   2  11:36:10  -2.34  -2.08  -267.295574    4             
iter:   3  11:36:28  -3.06  -2.21  -266.478895    4             
iter:   4  11:36:46  -3.24  -2.53  -266.344580    4             
iter:   5  11:37:03  -3.51  -2.78  -266.303076    4             
iter:   6  11:37:21  -4.06  -2.84  -266.293555    3             
iter:   7  11:37:39  -3.73  -2.91  -266.286866    2             
iter:   8  11:37:57  -4.40  -3.18  -266.276757    3             
iter:   9  11:38:15  -4.54  -3.26  -266.274473    3             
iter:  10  11:38:32  -5.14  -3.52  -266.272937    3             
iter:  11  11:38:50  -5.10  -3.58  -266.273424    3             
iter:  12  11:39:08  -5.67  -3.62  -266.272596    2             
iter:  13  11:39:26  -5.87  -3.87  -266.272458    3             
iter:  14  11:39:43  -6.49  -4.04  -266.272443    3             
iter:  15  11:40:01  -6.04  -4.16  -266.272520    2             
iter:  16  11:40:19  -6.90  -4.26  -266.272440    2             
iter:  17  11:40:37  -6.70  -4.47  -266.272394    2             
iter:  18  11:40:55  -7.32  -4.66  -266.272397    2             
iter:  19  11:41:12  -7.57  -4.76  -266.272402    2             

Converged after 19 iterations.

Dipole moment: (20.864973, 17.246410, -1.218028) |e|*Ang

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

Kinetic:       -608.264849
Potential:     +456.069980
External:        +0.000000
XC:            -124.786786
Entropy (-ST):   -0.539865
Local:          +10.979186
--------------------------
Free energy:   -266.542335
Extrapolated:  -266.272402

Fermi level: -3.32059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.60216    0.23588
  0   295     -3.49135    0.21163
  0   296     -3.43059    0.18756
  0   297     -3.33881    0.13636

  1   294     -3.73580    0.24613
  1   295     -3.61057    0.23696
  1   296     -3.54755    0.22658
  1   297     -3.43596    0.19004


No gap

Forces in eV/Ang:
  0 Cu    0.01148   -0.00243    0.03799
  1 Cu    0.00374   -0.00615    0.04543
  2 Cu   -0.00813   -0.00194    0.03618
  3 Cu   -0.00084    0.00620    0.04696
  4 Cu    0.06208    0.00532   -0.04900
  5 Cu    0.02016   -0.00954   -0.02953
  6 Cu   -0.00251    0.03809    0.13350
  7 Cu    0.00738   -0.01572   -0.02559
  8 Cu    0.03003   -0.00213   -0.01085
  9 Cu   -0.04392    0.04568    0.03425
 10 Cu   -0.01930   -0.01073   -0.03594
 11 Cu    0.06113   -0.00854   -0.16882
 12 Cu    0.04057    0.10307    0.06883
 13 Cu    0.03637   -0.14459    0.07680
 14 Cu   -0.10257    0.00733    0.01400
 15 Cu   -0.03831    0.03620   -0.00707
 16 Cu    0.00452   -0.00687    0.02619
 17 Cu    0.00646    0.00785    0.03837
 18 Cu    0.00061   -0.00434    0.05399
 19 Cu   -0.00463    0.01101    0.04393
 20 Cu    0.00694   -0.01590   -0.00040
 21 Cu    0.04632   -0.04830   -0.02272
 22 Cu   -0.03837   -0.02854   -0.05973
 23 Cu   -0.03825    0.05207    0.10133
 24 Cu    0.03394   -0.00331   -0.01567
 25 Cu    0.01268    0.02415   -0.04200
 26 Cu   -0.00231    0.00709   -0.00771
 27 Cu    0.01432    0.01170   -0.02398
 28 Cu   -0.01736    0.06638    0.01344
 29 Cu   -0.04184    0.01132   -0.01666
 30 Cu   -0.00274    0.00653    0.05618
 31 Cu   -0.00233   -0.00039    0.04420
 32 Cu    0.01204   -0.01070   -0.03746
 33 Cu   -0.00885    0.00683   -0.06736
 34 Cu   -0.00729    0.04896   -0.00435
 35 Cu   -0.08066   -0.00011   -0.09067
 36 Cu    0.00306   -0.04102   -0.04317
 37 Cu   -0.04152   -0.03232    0.02801
 38 Cu   -0.00425   -0.00464    0.05426
 39 Cu   -0.00139    0.00728    0.04938
 40 Cu   -0.00074    0.02709   -0.11553
 41 Cu    0.01522    0.00510   -0.08180
 42 Cu    0.02549   -0.02662   -0.06617
 43 Cu    0.02095    0.03380    0.06371
 44 Cu    0.00664   -0.05758    0.11476
 45 Cu   -0.06554   -0.04905    0.01021
 46 Cu   -0.00337    0.01890    0.01643
 47 Cu    0.07882   -0.09608   -0.00202
 48 H    -0.18463    0.26848    0.09051
 49 H     0.15474    0.08483    0.68592
 50 H     0.68496   -0.16063   -0.26892
 51 H    -0.55931   -0.03534    0.13585
 52 H     0.02273    0.04697    0.00539
 53 H     0.12593    0.36910    0.07406
 54 H     0.04064    0.03490    0.30849
 55 H     0.32629    0.15659    0.12220
 56 H     0.07816   -0.26036    0.18251
 57 H    -0.12999    0.57929    0.23830
 58 H     0.82431    0.27792    0.09542
 59 H     0.14406   -0.03163    0.16041
 60 H     0.08654   -0.05372    0.38336
 61 H    -0.25255   -0.39991    0.32238
 62 H     0.02777    0.04737    0.23159
 63 H     0.17074    0.01450    0.02448
 64 H    -0.01159    0.27351   -0.01040
 65 O     0.18091   -0.42317   -0.64811
 66 O     0.46437    0.23297   -0.49855
 67 O     0.32343    0.50691   -0.70878
 68 O    -1.17687    0.08718    0.17907
 69 O    -0.81989   -0.98774   -0.20200
 70 O    -0.25921    0.05309   -0.44186
 71 O    -0.08525   -0.49531   -0.47182
 72 O    -0.18107   -0.41729   -0.07022

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 HO   H  |  
 |    | H       H        |  
 |  H O    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.173947    1.474825   14.180838    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471239    3.692973   14.194386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747309    1.475984   14.187942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017158    3.707858   14.230804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.351083    4.425924   16.284400    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043816    2.209523   16.279878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.782513    4.439079   16.382965    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476848    2.181102   16.272855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751114    5.916440   14.193772    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025261    8.147040   14.193642    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313481    5.919932   14.201190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596394    8.149103   14.189593    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601430    6.673498   16.278664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327833    8.897404   16.280722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.067400    6.672434   16.288249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315620    1.472506   14.183719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.629309    3.711107   14.214122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.213377    4.451695   16.334818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625550    2.215655   16.264919    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171082    5.924378   14.178737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456727    8.136166   14.196298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.760462    8.888403   16.264970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.474182    6.687086   16.319184    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172660    8.893445   16.263525    ( 0.0000,  0.0000,  0.0000)
  48 H      0.241602    1.297890   20.016404    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071252    2.131249   18.996193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856526    2.092729   20.884709    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978869    4.297305   20.085897    ( 0.0000,  0.0000,  0.0000)
  52 H      2.474077    5.225537   17.244153    ( 0.0000,  0.0000,  0.0000)
  53 H      0.589826    3.614036   20.083023    ( 0.0000,  0.0000,  0.0000)
  54 H      1.033487    4.665180   19.019482    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496639    1.335094   20.828410    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307392    3.496704   20.396994    ( 0.0000,  0.0000,  0.0000)
  57 H      0.501255    5.955824   20.732470    ( 0.0000,  0.0000,  0.0000)
  58 H      6.818790    6.734225   20.969039    ( 0.0000,  0.0000,  0.0000)
  59 H      2.783542    8.821458   20.022229    ( 0.0000,  0.0000,  0.0000)
  60 H      3.955988    8.979039   18.989562    ( 0.0000,  0.0000,  0.0000)
  61 H      0.651900    7.919183   20.444386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981637    8.592944   18.989140    ( 0.0000,  0.0000,  0.0000)
  63 H      4.738140    5.720765   20.528657    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625275    7.308324   20.536781    ( 0.0000,  0.0000,  0.0000)
  65 O      7.393842    2.159400   19.931651    ( 0.0000,  0.0000,  0.0000)
  66 O      3.946619    4.287040   19.869845    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090724    8.805769   19.946544    ( 0.0000,  0.0000,  0.0000)
  68 O      4.926790    2.139174   21.226547    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134810    6.836302   21.050204    ( 0.0000,  0.0000,  0.0000)
  70 O      3.803432    8.821719   19.953196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101494    4.486741   19.987930    ( 0.0000,  0.0000,  0.0000)
  72 O      5.207183    6.563824   20.838660    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:41:43  -2.36   +inf  -267.801024    4             
iter:   2  11:42:01  -2.07  -1.97  -268.953962    34            
iter:   3  11:42:19  -2.31  -2.01  -267.074760    4             
iter:   4  11:42:37  -3.38  -2.28  -266.484053    3             
iter:   5  11:42:55  -3.66  -2.69  -266.410265    4             
iter:   6  11:43:13  -3.70  -2.81  -266.358162    4             
iter:   7  11:43:30  -4.12  -3.04  -266.345937    3             
iter:   8  11:43:48  -4.37  -3.17  -266.343270    3             
iter:   9  11:44:06  -4.84  -3.40  -266.343661    3             
iter:  10  11:44:24  -5.14  -3.26  -266.339640    3             
iter:  11  11:44:42  -5.55  -3.45  -266.339032    3             
iter:  12  11:44:59  -5.29  -3.55  -266.338739    3             
iter:  13  11:45:17  -5.67  -3.93  -266.338410    2             
iter:  14  11:45:35  -6.39  -3.97  -266.338372    3             
iter:  15  11:45:53  -6.34  -4.12  -266.338401    3             
iter:  16  11:46:11  -7.31  -4.39  -266.338399    2             
iter:  17  11:46:29  -7.14  -4.48  -266.338385    2             
iter:  18  11:46:46  -6.92  -4.57  -266.338398    2             
iter:  19  11:47:04  -8.26  -4.59  -266.338393    2             

Converged after 19 iterations.

Dipole moment: (21.476774, 16.830682, -1.196188) |e|*Ang

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

Kinetic:       -606.280866
Potential:     +454.653864
External:        +0.000000
XC:            -125.433714
Entropy (-ST):   -0.540729
Local:          +10.992688
--------------------------
Free energy:   -266.608757
Extrapolated:  -266.338393

Fermi level: -3.30533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.58499    0.23562
  0   295     -3.47667    0.21182
  0   296     -3.41693    0.18831
  0   297     -3.32259    0.13576

  1   294     -3.72247    0.24620
  1   295     -3.59478    0.23689
  1   296     -3.53288    0.22671
  1   297     -3.42179    0.19054


No gap

Forces in eV/Ang:
  0 Cu    0.01117   -0.00338    0.03877
  1 Cu    0.00339   -0.00689    0.04428
  2 Cu   -0.00834   -0.00299    0.03734
  3 Cu   -0.00139    0.00538    0.04754
  4 Cu    0.04509    0.00697   -0.04398
  5 Cu    0.01592   -0.02828   -0.02052
  6 Cu    0.00403    0.03659    0.10551
  7 Cu    0.00365   -0.01638   -0.02954
  8 Cu    0.02046    0.01259   -0.00841
  9 Cu   -0.01274    0.02579    0.01004
 10 Cu    0.00778    0.00190   -0.01962
 11 Cu    0.01811   -0.00019   -0.05097
 12 Cu   -0.01718    0.04415    0.02725
 13 Cu    0.02210   -0.02767    0.04171
 14 Cu   -0.03764    0.00079    0.01802
 15 Cu   -0.01079    0.04699    0.00398
 16 Cu    0.00414   -0.00611    0.02552
 17 Cu    0.00753    0.00929    0.03943
 18 Cu    0.00068   -0.00352    0.05543
 19 Cu   -0.00520    0.01167    0.04602
 20 Cu    0.00347   -0.01216   -0.00892
 21 Cu    0.02941   -0.03056   -0.01430
 22 Cu   -0.02764   -0.01640   -0.04409
 23 Cu   -0.02005    0.02864    0.02359
 24 Cu    0.01955   -0.00650   -0.00931
 25 Cu    0.01427   -0.00001   -0.02190
 26 Cu    0.00719   -0.00384   -0.00525
 27 Cu    0.01091    0.00843   -0.01911
 28 Cu   -0.01021    0.04756    0.01813
 29 Cu   -0.03456    0.01199   -0.01240
 30 Cu   -0.00197    0.00605    0.05470
 31 Cu   -0.00145   -0.00185    0.04264
 32 Cu    0.00990   -0.01222   -0.04614
 33 Cu   -0.00346    0.00661   -0.05799
 34 Cu   -0.00156    0.01767    0.00404
 35 Cu   -0.03128   -0.00447   -0.03813
 36 Cu   -0.06291   -0.03483   -0.07294
 37 Cu   -0.02356    0.00066    0.02486
 38 Cu   -0.00379   -0.00403    0.05639
 39 Cu   -0.00171    0.00806    0.05265
 40 Cu    0.00427    0.01839   -0.08876
 41 Cu    0.00707   -0.00182   -0.05603
 42 Cu    0.02186   -0.01806   -0.02373
 43 Cu    0.02152    0.01862    0.00908
 44 Cu    0.00912   -0.01376    0.04279
 45 Cu   -0.02087   -0.01312   -0.00715
 46 Cu    0.00288   -0.03683   -0.00204
 47 Cu    0.04825   -0.02708   -0.00859
 48 H    -0.00298   -0.02635    0.03970
 49 H    -0.01577    0.01896    0.10007
 50 H     0.22060   -0.01365    0.00449
 51 H    -0.22221    0.02238    0.02175
 52 H    -0.02351   -0.03243   -0.00966
 53 H    -0.00523    0.01731    0.02459
 54 H     0.01871    0.03497   -0.02138
 55 H    -0.07822   -0.16542    0.00114
 56 H     0.03586   -0.18879    0.10867
 57 H    -0.01020    0.07548    0.05635
 58 H     0.23048    0.08783    0.02820
 59 H     0.01541   -0.01614    0.08642
 60 H     0.06595   -0.01824    0.05970
 61 H    -0.08176   -0.13385    0.10048
 62 H    -0.02098   -0.03394   -0.07116
 63 H     0.10945    0.09299    0.03206
 64 H    -0.01296    0.20755   -0.01964
 65 O     0.06148   -0.02670   -0.02735
 66 O     0.11843    0.08352   -0.37847
 67 O     0.15023    0.18541   -0.10253
 68 O    -0.18520    0.22831    0.19909
 69 O    -0.27356   -0.22434    0.02760
 70 O    -0.05166    0.00069   -0.05069
 71 O     0.05643   -0.10481   -0.02938
 72 O    -0.11548   -0.33594   -0.08305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178311    1.480728   14.180330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.477066    3.692803   14.188495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756688    1.478783   14.187598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014488    3.709090   14.238201    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335227    4.425479   16.281194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047292    2.225584   16.282993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.778671    4.445745   16.386405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483936    2.193658   16.274669    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753934    5.917828   14.180692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028903    8.143814   14.192168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319244    5.914334   14.200739    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601637    8.146018   14.189792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603259    6.677013   16.274187    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330748    8.902551   16.284481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.064307    6.676316   16.283876    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319014    1.468132   14.186720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.631971    3.707297   14.212789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184614    4.448079   16.306033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626110    2.220862   16.268831    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175632    5.925712   14.163996    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460429    8.145727   14.187457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.768111    8.895197   16.258709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472694    6.677313   16.295170    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178768    8.906270   16.259178    ( 0.0000,  0.0000,  0.0000)
  48 H      0.248679    1.290409   20.022954    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061529    2.129810   19.015709    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885208    2.089249   20.938292    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965603    4.329547   20.073090    ( 0.0000,  0.0000,  0.0000)
  52 H      2.418907    5.186710   17.222938    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605791    3.604208   20.084927    ( 0.0000,  0.0000,  0.0000)
  54 H      1.049471    4.672670   19.030678    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479660    1.336814   20.873272    ( 0.0000,  0.0000,  0.0000)
  56 H      4.286606    3.498398   20.387787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495979    5.955830   20.744997    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819186    6.730730   20.973664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.788949    8.803636   20.035102    ( 0.0000,  0.0000,  0.0000)
  60 H      3.964108    8.966115   19.002074    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646683    7.899417   20.452029    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970041    8.572977   18.988402    ( 0.0000,  0.0000,  0.0000)
  63 H      4.740127    5.730390   20.521331    ( 0.0000,  0.0000,  0.0000)
  64 H      4.641587    7.322125   20.537342    ( 0.0000,  0.0000,  0.0000)
  65 O      7.402955    2.160893   19.944807    ( 0.0000,  0.0000,  0.0000)
  66 O      3.930143    4.262239   19.809598    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105818    8.809375   19.938004    ( 0.0000,  0.0000,  0.0000)
  68 O      4.931765    2.136708   21.274914    ( 0.0000,  0.0000,  0.0000)
  69 O      0.123833    6.826389   21.064354    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808210    8.816725   19.968102    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100426    4.494161   20.000849    ( 0.0000,  0.0000,  0.0000)
  72 O      5.201428    6.556209   20.829853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:47:35  -2.25   +inf  -267.188747    35            
iter:   2  11:47:53  -2.69  -2.24  -266.798520    4             
iter:   3  11:48:11  -3.41  -2.38  -266.444586    3             
iter:   4  11:48:29  -3.58  -2.68  -266.381096    4             
iter:   5  11:48:47  -3.75  -2.92  -266.359288    3             
iter:   6  11:49:04  -4.35  -2.99  -266.354176    3             
iter:   7  11:49:22  -3.96  -3.07  -266.350999    3             
iter:   8  11:49:40  -4.79  -3.29  -266.345533    3             
iter:   9  11:49:58  -4.69  -3.40  -266.344643    3             
iter:  10  11:50:16  -5.44  -3.68  -266.343694    2             
iter:  11  11:50:33  -5.38  -3.74  -266.343906    3             
iter:  12  11:50:51  -6.07  -3.80  -266.343575    2             
iter:  13  11:51:09  -6.09  -4.02  -266.343465    3             
iter:  14  11:51:27  -6.77  -4.18  -266.343421    2             
iter:  15  11:51:45  -6.30  -4.33  -266.343454    2             
iter:  16  11:52:02  -7.21  -4.43  -266.343418    2             
iter:  17  11:52:20  -7.12  -4.63  -266.343407    2             
iter:  18  11:52:38  -7.38  -4.76  -266.343426    2             
iter:  19  11:52:56  -7.85  -4.95  -266.343417    2             

Converged after 19 iterations.

Dipole moment: (21.739928, 16.395200, -1.164972) |e|*Ang

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

Kinetic:       -608.166421
Potential:     +456.032870
External:        +0.000000
XC:            -124.918891
Entropy (-ST):   -0.539261
Local:          +10.978655
--------------------------
Free energy:   -266.613047
Extrapolated:  -266.343417

Fermi level: -3.27885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.56040    0.23588
  0   295     -3.44965    0.21164
  0   296     -3.38756    0.18696
  0   297     -3.29839    0.13718

  1   294     -3.69275    0.24608
  1   295     -3.56928    0.23701
  1   296     -3.50544    0.22650
  1   297     -3.39391    0.18991


No gap

Forces in eV/Ang:
  0 Cu    0.01180   -0.00254    0.03745
  1 Cu    0.00359   -0.00677    0.04341
  2 Cu   -0.00800   -0.00231    0.03508
  3 Cu   -0.00049    0.00616    0.04580
  4 Cu    0.05713    0.00604   -0.05436
  5 Cu    0.02065   -0.01331   -0.03198
  6 Cu   -0.00118    0.03464    0.11991
  7 Cu    0.00963   -0.01677   -0.02980
  8 Cu    0.01819   -0.00421    0.00598
  9 Cu   -0.03129    0.03648    0.02226
 10 Cu   -0.02173   -0.00305   -0.01169
 11 Cu    0.03926   -0.00319   -0.11959
 12 Cu    0.02611    0.08502    0.04347
 13 Cu    0.01447   -0.11425    0.05127
 14 Cu   -0.09901    0.00265    0.02601
 15 Cu   -0.03194    0.01279   -0.01561
 16 Cu    0.00484   -0.00676    0.02443
 17 Cu    0.00654    0.00806    0.03750
 18 Cu    0.00014   -0.00402    0.05301
 19 Cu   -0.00478    0.01158    0.04293
 20 Cu    0.00875   -0.01559   -0.00737
 21 Cu    0.04194   -0.04292   -0.02514
 22 Cu   -0.03491   -0.02708   -0.06774
 23 Cu   -0.01579    0.02996    0.08202
 24 Cu    0.03168    0.00703   -0.00767
 25 Cu    0.00247    0.02527   -0.02571
 26 Cu   -0.00476    0.02216    0.00166
 27 Cu   -0.00536    0.01940   -0.02431
 28 Cu   -0.00681    0.03782    0.00334
 29 Cu   -0.02105    0.01299   -0.01639
 30 Cu   -0.00326    0.00618    0.05517
 31 Cu   -0.00250   -0.00028    0.04260
 32 Cu    0.01290   -0.01037   -0.03686
 33 Cu   -0.00523    0.00711   -0.07302
 34 Cu   -0.00221    0.03603   -0.00210
 35 Cu   -0.07323    0.00165   -0.07068
 36 Cu    0.00902   -0.02877   -0.02605
 37 Cu   -0.03366   -0.03347    0.00815
 38 Cu   -0.00415   -0.00451    0.05337
 39 Cu   -0.00138    0.00728    0.04911
 40 Cu    0.00277    0.02956   -0.11878
 41 Cu    0.01360    0.00502   -0.08183
 42 Cu    0.02901   -0.02591   -0.06846
 43 Cu    0.00395    0.02283    0.04951
 44 Cu    0.00659   -0.04385    0.08583
 45 Cu   -0.05350   -0.03204    0.00811
 46 Cu   -0.01003   -0.01150    0.05625
 47 Cu    0.04958   -0.07447   -0.00476
 48 H    -0.05179    0.09931    0.00095
 49 H    -0.01576    0.02457    0.12662
 50 H    -0.62430   -0.06581    0.17691
 51 H     0.15210   -0.08024   -0.10572
 52 H     0.05597    0.06293   -0.00075
 53 H     0.04422    0.16647    0.01342
 54 H     0.01115    0.01656    0.00315
 55 H     0.22890    0.07822    0.06766
 56 H    -0.03174   -0.03160   -0.06647
 57 H     0.06220   -0.17991   -0.03400
 58 H    -0.11620    0.02060   -0.00142
 59 H    -0.02882    0.00929    0.02993
 60 H     0.03556   -0.01268    0.14330
 61 H     0.07954    0.20987    0.00961
 62 H     0.03195    0.04374   -0.07430
 63 H    -0.19688   -0.34128   -0.21714
 64 H    -0.09860    0.11927   -0.04680
 65 O     0.12718   -0.16756    0.03273
 66 O    -0.10755   -0.04439    0.07262
 67 O    -0.24602   -0.41894    0.16364
 68 O     0.30936    0.12774   -0.38795
 69 O     0.08974    0.26339   -0.00734
 70 O     0.05001   -0.01373   -0.08688
 71 O     0.00281   -0.23711   -0.08234
 72 O     0.24803    0.16635    0.20000

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H O HO   H  |  
 |    | H       H        |  
 |   HO    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.176177    1.477842   14.180579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474217    3.692886   14.191375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752102    1.477415   14.187766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015793    3.708488   14.234585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342980    4.425697   16.282761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045593    2.217732   16.281470    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.780550    4.442486   16.384723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480471    2.187519   16.273782    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752556    5.917149   14.187087    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027123    8.145392   14.192889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316426    5.917071   14.200960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599074    8.147526   14.189695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602365    6.675295   16.276376    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329323    8.900034   16.282643    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.065819    6.674418   16.286014    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317354    1.470271   14.185253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.630670    3.709160   14.213440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198676    4.449847   16.320106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625836    2.218316   16.266919    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173407    5.925060   14.171203    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458619    8.141053   14.191780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764371    8.891876   16.261770    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.473422    6.682091   16.306910    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175782    8.900000   16.261303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.245219    1.294067   20.019751    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066283    2.130514   19.006167    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871185    2.090950   20.912095    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972089    4.313784   20.079351    ( 0.0000,  0.0000,  0.0000)
  52 H      2.445880    5.205693   17.233310    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597986    3.609013   20.083996    ( 0.0000,  0.0000,  0.0000)
  54 H      1.041656    4.669008   19.025204    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487961    1.335973   20.851339    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296768    3.497570   20.392288    ( 0.0000,  0.0000,  0.0000)
  57 H      0.498559    5.955827   20.738872    ( 0.0000,  0.0000,  0.0000)
  58 H      6.818992    6.732439   20.971403    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786305    8.812349   20.028808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.960138    8.972434   18.995957    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649234    7.909081   20.448292    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975710    8.582739   18.988763    ( 0.0000,  0.0000,  0.0000)
  63 H      4.739156    5.725684   20.524913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633612    7.315377   20.537068    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398500    2.160163   19.938375    ( 0.0000,  0.0000,  0.0000)
  66 O      3.938199    4.274364   19.839053    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098438    8.807612   19.942179    ( 0.0000,  0.0000,  0.0000)
  68 O      4.929333    2.137913   21.251267    ( 0.0000,  0.0000,  0.0000)
  69 O      0.129200    6.831235   21.057436    ( 0.0000,  0.0000,  0.0000)
  70 O      3.805874    8.819167   19.960815    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100948    4.490533   19.994533    ( 0.0000,  0.0000,  0.0000)
  72 O      5.204242    6.559932   20.834159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:53:27  -2.86   +inf  -266.628669    4             
iter:   2  11:53:45  -2.94  -2.39  -266.635752    4             
iter:   3  11:54:02  -3.27  -2.49  -266.443771    3             
iter:   4  11:54:20  -4.38  -2.71  -266.368561    2             
iter:   5  11:54:38  -4.12  -3.15  -266.363328    2             
iter:   6  11:54:56  -5.11  -3.28  -266.360066    2             
iter:   7  11:55:14  -4.86  -3.46  -266.359216    2             
iter:   8  11:55:32  -5.36  -3.62  -266.358656    3             
iter:   9  11:55:49  -6.01  -3.85  -266.358436    2             
iter:  10  11:56:07  -5.97  -3.95  -266.358327    3             
iter:  11  11:56:25  -6.09  -4.07  -266.358264    3             
iter:  12  11:56:43  -7.35  -4.29  -266.358253    2             
iter:  13  11:57:01  -7.33  -4.36  -266.358255    2             
iter:  14  11:57:19  -6.51  -4.34  -266.358236    2             
iter:  15  11:57:36  -7.37  -4.61  -266.358232    2             
iter:  16  11:57:54  -8.28  -4.71  -266.358230    2             

Converged after 16 iterations.

Dipole moment: (21.607623, 16.613775, -1.181314) |e|*Ang

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

Kinetic:       -607.351646
Potential:     +455.454505
External:        +0.000000
XC:            -125.173271
Entropy (-ST):   -0.539897
Local:          +10.982130
--------------------------
Free energy:   -266.628179
Extrapolated:  -266.358230

Fermi level: -3.29265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.57325    0.23575
  0   295     -3.46374    0.21174
  0   296     -3.40278    0.18763
  0   297     -3.31117    0.13654

  1   294     -3.70806    0.24614
  1   295     -3.58256    0.23695
  1   296     -3.51969    0.22660
  1   297     -3.40844    0.19024


No gap

Forces in eV/Ang:
  0 Cu    0.01128   -0.00336    0.03771
  1 Cu    0.00331   -0.00617    0.04498
  2 Cu   -0.00795   -0.00307    0.03593
  3 Cu   -0.00093    0.00630    0.04696
  4 Cu    0.05184    0.00744   -0.04817
  5 Cu    0.01823   -0.01958   -0.02626
  6 Cu    0.00132    0.03651    0.11439
  7 Cu    0.00725   -0.01532   -0.02925
  8 Cu    0.01904    0.00523   -0.00054
  9 Cu   -0.02168    0.03061    0.01604
 10 Cu   -0.00722    0.00126   -0.01535
 11 Cu    0.02933   -0.00216   -0.08696
 12 Cu    0.00517    0.06468    0.03139
 13 Cu    0.01815   -0.07089    0.04376
 14 Cu   -0.06951    0.00355    0.01885
 15 Cu   -0.02216    0.02932   -0.00884
 16 Cu    0.00456   -0.00594    0.02613
 17 Cu    0.00719    0.00803    0.03824
 18 Cu    0.00023   -0.00342    0.05454
 19 Cu   -0.00513    0.01104    0.04435
 20 Cu    0.00619   -0.01487   -0.00810
 21 Cu    0.03633   -0.03802   -0.01897
 22 Cu   -0.03208   -0.02297   -0.05571
 23 Cu   -0.01766    0.02755    0.05436
 24 Cu    0.02657    0.00049   -0.00854
 25 Cu    0.00819    0.01158   -0.02434
 26 Cu    0.00082    0.00965   -0.00118
 27 Cu    0.00401    0.01357   -0.02415
 28 Cu   -0.00738    0.04254    0.00827
 29 Cu   -0.03011    0.01043   -0.01660
 30 Cu   -0.00263    0.00578    0.05505
 31 Cu   -0.00182   -0.00033    0.04351
 32 Cu    0.01105   -0.01013   -0.04081
 33 Cu   -0.00491    0.00756   -0.06487
 34 Cu   -0.00192    0.02866    0.00020
 35 Cu   -0.05248   -0.00104   -0.05344
 36 Cu   -0.02424   -0.03117   -0.05077
 37 Cu   -0.02746   -0.01554    0.01275
 38 Cu   -0.00389   -0.00390    0.05526
 39 Cu   -0.00158    0.00703    0.05035
 40 Cu    0.00296    0.02328   -0.10463
 41 Cu    0.01094    0.00065   -0.06982
 42 Cu    0.02565   -0.02312   -0.04650
 43 Cu    0.01219    0.01986    0.03049
 44 Cu    0.00732   -0.02867    0.06557
 45 Cu   -0.03972   -0.02389   -0.00060
 46 Cu   -0.00259   -0.02469    0.02832
 47 Cu    0.04979   -0.05241   -0.00786
 48 H    -0.02887    0.03814    0.02028
 49 H    -0.01644    0.02142    0.11091
 50 H    -0.22338   -0.04062    0.09805
 51 H    -0.05096   -0.02776   -0.03093
 52 H     0.01521    0.01786   -0.00714
 53 H     0.01987    0.09167    0.01892
 54 H     0.01459    0.02509   -0.01010
 55 H     0.07897   -0.03939    0.03376
 56 H     0.00326   -0.11773    0.03084
 57 H     0.02647   -0.05439    0.01030
 58 H     0.05577    0.05333    0.01447
 59 H    -0.00854   -0.00214    0.05766
 60 H     0.05015   -0.01495    0.10178
 61 H     0.00661    0.05516    0.04806
 62 H     0.00529    0.00493   -0.07994
 63 H    -0.04145   -0.11889   -0.09053
 64 H    -0.05950    0.16450   -0.03413
 65 O     0.09218   -0.10088    0.01296
 66 O     0.01872    0.01187   -0.20441
 67 O    -0.06045   -0.14061    0.05347
 68 O     0.08157    0.17939   -0.10952
 69 O    -0.08451    0.03504    0.00597
 70 O     0.00175   -0.00937   -0.06376
 71 O     0.03443   -0.17477   -0.05304
 72 O     0.06105   -0.09232    0.05898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |    HH O   H O HO   H  |  
 |    | H       H        |  
 |   HO    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu        |  
 |    |   HCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.180332    1.481492   14.180253    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.475010    3.696192   14.190219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756232    1.479039   14.186014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016969    3.709149   14.230210    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334972    4.432109   16.284186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049035    2.219153   16.287521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.772163    4.445530   16.388419    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481671    2.197198   16.273809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752016    5.920728   14.185945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031636    8.143801   14.191318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320133    5.915341   14.198192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601873    8.146927   14.189631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603792    6.678570   16.271566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329880    8.907231   16.285678    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060880    6.677716   16.282135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318820    1.470944   14.186840    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.626640    3.707157   14.207441    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180659    4.444520   16.299833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623127    2.219514   16.270235    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177168    5.927850   14.167027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461302    8.142873   14.194279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764073    8.892908   16.258316    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472478    6.673309   16.299017    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184127    8.901069   16.258297    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247022    1.291799   20.025034    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059153    2.131762   19.025646    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867314    2.086391   20.947855    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959136    4.326849   20.070618    ( 0.0000,  0.0000,  0.0000)
  52 H      2.421047    5.188071   17.222115    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604820    3.608917   20.086787    ( 0.0000,  0.0000,  0.0000)
  54 H      1.050771    4.674888   19.028369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487917    1.336775   20.879242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.283503    3.492400   20.387209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497375    5.951728   20.746864    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819304    6.735301   20.974550    ( 0.0000,  0.0000,  0.0000)
  59 H      2.784528    8.803863   20.041088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.969683    8.965333   19.008878    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648242    7.906618   20.456163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970793    8.574075   18.982056    ( 0.0000,  0.0000,  0.0000)
  63 H      4.733452    5.715066   20.510571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.642027    7.330859   20.537148    ( 0.0000,  0.0000,  0.0000)
  65 O      7.411339    2.152901   19.948499    ( 0.0000,  0.0000,  0.0000)
  66 O      3.936551    4.253724   19.792170    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097944    8.790773   19.943178    ( 0.0000,  0.0000,  0.0000)
  68 O      4.933590    2.152612   21.263078    ( 0.0000,  0.0000,  0.0000)
  69 O      0.122589    6.829974   21.065155    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812820    8.814658   19.966596    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107151    4.481567   19.997143    ( 0.0000,  0.0000,  0.0000)
  72 O      5.202228    6.559321   20.832942    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:25  -2.69   +inf  -266.633190    4             
iter:   2  11:58:43  -3.16  -2.47  -266.514038    4             
iter:   3  11:59:01  -3.92  -2.60  -266.395277    3             
iter:   4  11:59:19  -4.04  -2.91  -266.372779    4             
iter:   5  11:59:36  -4.16  -3.11  -266.363403    3             
iter:   6  11:59:54  -4.85  -3.19  -266.360313    3             
iter:   7  12:00:12  -4.30  -3.34  -266.360683    3             
iter:   8  12:00:30  -5.33  -3.43  -266.357842    3             
iter:   9  12:00:47  -5.02  -3.59  -266.357293    3             
iter:  10  12:01:05  -5.90  -3.92  -266.357098    2             
iter:  11  12:01:23  -5.89  -4.13  -266.357129    3             
iter:  12  12:01:41  -6.69  -4.18  -266.357168    2             
iter:  13  12:01:59  -6.38  -4.21  -266.357101    3             
iter:  14  12:02:16  -7.09  -4.35  -266.357059    2             
iter:  15  12:02:34  -6.79  -4.50  -266.357010    2             
iter:  16  12:02:52  -7.57  -4.65  -266.357008    2             

Converged after 16 iterations.

Dipole moment: (22.209869, 17.662587, -1.153445) |e|*Ang

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

Kinetic:       -608.066968
Potential:     +455.927497
External:        +0.000000
XC:            -124.919892
Entropy (-ST):   -0.539465
Local:          +10.972087
--------------------------
Free energy:   -266.626741
Extrapolated:  -266.357008

Fermi level: -3.26996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55118    0.23583
  0   295     -3.44031    0.21150
  0   296     -3.37829    0.18678
  0   297     -3.29011    0.13755

  1   294     -3.68384    0.24608
  1   295     -3.56043    0.23702
  1   296     -3.49662    0.22652
  1   297     -3.38538    0.19007


No gap

Forces in eV/Ang:
  0 Cu    0.01182   -0.00304    0.03877
  1 Cu    0.00327   -0.00710    0.04435
  2 Cu   -0.00811   -0.00275    0.03651
  3 Cu   -0.00052    0.00586    0.04697
  4 Cu    0.04887    0.00609   -0.05785
  5 Cu    0.01996   -0.02120   -0.02538
  6 Cu   -0.00127    0.02938    0.10048
  7 Cu    0.01094   -0.01653   -0.03143
  8 Cu    0.00393   -0.00679    0.01096
  9 Cu   -0.01530    0.01921    0.00300
 10 Cu   -0.01878    0.00034    0.00564
 11 Cu    0.01196   -0.00003   -0.04609
 12 Cu   -0.00099    0.04516    0.01792
 13 Cu   -0.01067   -0.05303    0.02317
 14 Cu   -0.03981   -0.02218    0.01206
 15 Cu   -0.02048   -0.01323   -0.01213
 16 Cu    0.00459   -0.00628    0.02466
 17 Cu    0.00674    0.00873    0.03808
 18 Cu    0.00014   -0.00366    0.05391
 19 Cu   -0.00496    0.01192    0.04365
 20 Cu    0.01061   -0.01310   -0.01486
 21 Cu    0.03461   -0.03453   -0.02576
 22 Cu   -0.02925   -0.02172   -0.07188
 23 Cu    0.00667    0.00596    0.04943
 24 Cu    0.01987    0.01906   -0.00199
 25 Cu   -0.00692    0.02488   -0.01036
 26 Cu   -0.00484    0.03248    0.00100
 27 Cu   -0.01992    0.01960   -0.00972
 28 Cu    0.00223    0.00236   -0.00061
 29 Cu    0.00169    0.01129   -0.00660
 30 Cu   -0.00315    0.00557    0.05614
 31 Cu   -0.00215   -0.00076    0.04377
 32 Cu    0.01316   -0.00894   -0.03505
 33 Cu   -0.00094    0.00579   -0.07572
 34 Cu   -0.00048    0.01871   -0.00543
 35 Cu   -0.04948    0.00304   -0.03933
 36 Cu    0.02242   -0.00486    0.01077
 37 Cu   -0.01878   -0.02652   -0.00041
 38 Cu   -0.00394   -0.00442    0.05400
 39 Cu   -0.00134    0.00767    0.04997
 40 Cu    0.00738    0.03183   -0.11078
 41 Cu    0.01024    0.00564   -0.07149
 42 Cu    0.03092   -0.02253   -0.06056
 43 Cu   -0.01305    0.00997    0.02430
 44 Cu    0.00797   -0.02576    0.03523
 45 Cu   -0.03065   -0.01602    0.01389
 46 Cu   -0.01770    0.00493    0.06115
 47 Cu    0.01284   -0.04135    0.00644
 48 H     0.11349   -0.17765    0.00878
 49 H    -0.02806   -0.01229    0.04888
 50 H     0.31024   -0.04097   -0.09376
 51 H     0.70516   -0.09545   -0.32088
 52 H     0.02397    0.04496    0.00269
 53 H    -0.09665   -0.15302    0.00353
 54 H     0.00105   -0.03979    0.08703
 55 H     0.19832    0.18980    0.11687
 56 H    -0.00073    0.05130   -0.18659
 57 H    -0.06868    0.10082    0.07425
 58 H    -0.15082   -0.01029   -0.00087
 59 H     0.26993   -0.00763   -0.02774
 60 H     0.06516    0.03727   -0.18771
 61 H    -0.01855   -0.02841    0.00238
 62 H     0.03184    0.01931    0.20755
 63 H     0.17046    0.37196    0.02095
 64 H     0.00256   -0.07805   -0.00138
 65 O    -0.05485    0.16096    0.09405
 66 O    -0.67325   -0.02452    0.43437
 67 O     0.02134   -0.06955   -0.22053
 68 O    -0.60035   -0.09282   -0.07488
 69 O     0.20750   -0.14755   -0.03616
 70 O    -0.32223   -0.02286    0.31766
 71 O     0.15713    0.21162   -0.12392
 72 O    -0.24696   -0.40523   -0.12863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H O HO   H  |  
 |    | H       H        |  
 |   HO    H OO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |   HCu    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     1.178190    1.479610   14.180421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474601    3.694488   14.190815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754103    1.478202   14.186917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016363    3.708808   14.232465    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339100    4.428804   16.283452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047261    2.218420   16.284402    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.776486    4.443961   16.386514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481052    2.192209   16.273795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752294    5.918883   14.186534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029310    8.144621   14.192127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318222    5.916233   14.199619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600430    8.147236   14.189664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603056    6.676882   16.274045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329593    8.903521   16.284114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.063426    6.676016   16.284134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318065    1.470597   14.186022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.628717    3.708189   14.210534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189946    4.447266   16.310283    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624523    2.218897   16.268525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175230    5.926412   14.169180    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459919    8.141935   14.192991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.764227    8.892376   16.260096    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472964    6.677836   16.303086    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179825    8.900518   16.259847    ( 0.0000,  0.0000,  0.0000)
  48 H      0.246093    1.292968   20.022311    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062828    2.131119   19.015605    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869310    2.088741   20.929422    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965813    4.320114   20.075120    ( 0.0000,  0.0000,  0.0000)
  52 H      2.433848    5.197155   17.227886    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601297    3.608967   20.085348    ( 0.0000,  0.0000,  0.0000)
  54 H      1.046073    4.671857   19.026737    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487940    1.336362   20.864858    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290341    3.495065   20.389827    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497985    5.953841   20.742745    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819143    6.733826   20.972928    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785444    8.808237   20.034758    ( 0.0000,  0.0000,  0.0000)
  60 H      3.964762    8.968993   19.002217    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648753    7.907887   20.452106    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973328    8.578541   18.985513    ( 0.0000,  0.0000,  0.0000)
  63 H      4.736392    5.720540   20.517964    ( 0.0000,  0.0000,  0.0000)
  64 H      4.637690    7.322879   20.537106    ( 0.0000,  0.0000,  0.0000)
  65 O      7.404720    2.156644   19.943280    ( 0.0000,  0.0000,  0.0000)
  66 O      3.937400    4.264363   19.816338    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098199    8.799453   19.942663    ( 0.0000,  0.0000,  0.0000)
  68 O      4.931395    2.145035   21.256989    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125997    6.830624   21.061176    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809239    8.816982   19.963616    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103953    4.486189   19.995797    ( 0.0000,  0.0000,  0.0000)
  72 O      5.203266    6.559636   20.833569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:03:23  -3.26   +inf  -266.445058    4             
iter:   2  12:03:41  -3.64  -2.72  -266.420061    3             
iter:   3  12:03:59  -4.25  -2.83  -266.378862    3             
iter:   4  12:04:17  -4.89  -3.13  -266.372159    3             
iter:   5  12:04:35  -4.75  -3.41  -266.370400    3             
iter:   6  12:04:52  -5.07  -3.43  -266.369383    2             
iter:   7  12:05:10  -5.13  -3.61  -266.368917    3             
iter:   8  12:05:28  -5.80  -3.86  -266.369004    3             
iter:   9  12:05:46  -5.62  -3.88  -266.368704    3             
iter:  10  12:06:04  -6.63  -4.07  -266.368629    3             
iter:  11  12:06:21  -6.19  -4.15  -266.368597    2             
iter:  12  12:06:39  -6.66  -4.16  -266.368520    2             
iter:  13  12:06:57  -6.69  -4.52  -266.368550    2             
iter:  14  12:07:15  -7.68  -4.65  -266.368535    2             

Converged after 14 iterations.

Dipole moment: (21.901442, 17.140478, -1.168050) |e|*Ang

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

Kinetic:       -607.772488
Potential:     +455.745745
External:        +0.000000
XC:            -125.048876
Entropy (-ST):   -0.539655
Local:          +10.976911
--------------------------
Free energy:   -266.638363
Extrapolated:  -266.368535

Fermi level: -3.28192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.56275    0.23578
  0   295     -3.45265    0.21162
  0   296     -3.39122    0.18724
  0   297     -3.30125    0.13705

  1   294     -3.69658    0.24611
  1   295     -3.57204    0.23698
  1   296     -3.50875    0.22655
  1   297     -3.39752    0.19015


No gap

Forces in eV/Ang:
  0 Cu    0.01153   -0.00337    0.03821
  1 Cu    0.00358   -0.00631    0.04386
  2 Cu   -0.00815   -0.00309    0.03635
  3 Cu   -0.00091    0.00642    0.04664
  4 Cu    0.04967    0.00756   -0.05293
  5 Cu    0.01869   -0.02093   -0.02602
  6 Cu    0.00050    0.03369    0.10712
  7 Cu    0.00867   -0.01657   -0.03092
  8 Cu    0.01194   -0.00066    0.00548
  9 Cu   -0.01848    0.02507    0.00900
 10 Cu   -0.01340    0.00158   -0.00497
 11 Cu    0.02044   -0.00070   -0.06719
 12 Cu    0.00236    0.05556    0.02207
 13 Cu    0.00393   -0.06255    0.03046
 14 Cu   -0.05480   -0.00931    0.01288
 15 Cu   -0.02168    0.00723   -0.01248
 16 Cu    0.00484   -0.00597    0.02487
 17 Cu    0.00699    0.00784    0.03833
 18 Cu    0.00018   -0.00330    0.05416
 19 Cu   -0.00492    0.01105    0.04411
 20 Cu    0.00852   -0.01443   -0.01164
 21 Cu    0.03487   -0.03570   -0.02254
 22 Cu   -0.02992   -0.02187   -0.06422
 23 Cu   -0.00549    0.01625    0.05062
 24 Cu    0.02393    0.00918   -0.00602
 25 Cu    0.00101    0.01786   -0.01770
 26 Cu   -0.00175    0.02055    0.00002
 27 Cu   -0.00877    0.01703   -0.01849
 28 Cu   -0.00173    0.02334    0.00094
 29 Cu   -0.01402    0.01001   -0.01232
 30 Cu   -0.00276    0.00563    0.05532
 31 Cu   -0.00208   -0.00013    0.04312
 32 Cu    0.01289   -0.01007   -0.03855
 33 Cu   -0.00266    0.00724   -0.07075
 34 Cu   -0.00117    0.02376   -0.00146
 35 Cu   -0.05088    0.00180   -0.04525
 36 Cu   -0.00022   -0.01838   -0.02120
 37 Cu   -0.02289   -0.02114    0.00196
 38 Cu   -0.00419   -0.00395    0.05484
 39 Cu   -0.00163    0.00703    0.05071
 40 Cu    0.00545    0.02676   -0.10783
 41 Cu    0.01012    0.00243   -0.07103
 42 Cu    0.02807   -0.02234   -0.05344
 43 Cu   -0.00072    0.01480    0.02609
 44 Cu    0.00676   -0.02706    0.04983
 45 Cu   -0.03621   -0.01956    0.00529
 46 Cu   -0.01007   -0.00908    0.04485
 47 Cu    0.03167   -0.04657   -0.00120
 48 H     0.03867   -0.06238    0.01470
 49 H    -0.02117    0.00450    0.07636
 50 H     0.03196   -0.03782    0.00226
 51 H     0.32143   -0.05469   -0.16420
 52 H     0.01898    0.03105   -0.00219
 53 H    -0.03510   -0.02541    0.01177
 54 H     0.00770   -0.00642    0.03603
 55 H     0.13563    0.06932    0.07402
 56 H     0.00358   -0.03866   -0.06694
 57 H    -0.01895    0.02125    0.04152
 58 H    -0.04242    0.02168    0.00797
 59 H     0.12793   -0.00499    0.01629
 60 H     0.05552    0.01023   -0.03770
 61 H    -0.00378    0.01593    0.02480
 62 H     0.01861    0.01250    0.06067
 63 H     0.06425    0.12455   -0.03414
 64 H    -0.03008    0.04678   -0.01795
 65 O     0.02115    0.02139    0.05394
 66 O    -0.32080   -0.00661    0.07150
 67 O    -0.01382   -0.11121   -0.07111
 68 O    -0.24391    0.04132   -0.07774
 69 O     0.05465   -0.06166   -0.00927
 70 O    -0.15317   -0.02508    0.12454
 71 O     0.10152    0.01220   -0.07863
 72 O    -0.09016   -0.25280   -0.02939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185064    1.484703   14.180680    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.473045    3.702302   14.190588    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758037    1.480701   14.183954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019802    3.709884   14.219244    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328160    4.444185   16.288136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052161    2.213217   16.296535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.758130    4.447092   16.395609    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479425    2.206709   16.272793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750270    5.926102   14.190855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037945    8.143530   14.189552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.323140    5.915975   14.193821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603938    8.148709   14.189670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604011    6.683316   16.265516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329521    8.916497   16.289026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054118    6.681939   16.277779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.319609    1.474358   14.188211    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.617122    3.705790   14.197296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164597    4.437400   16.280209    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617531    2.218235   16.273709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.180515    5.932117   14.167321    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464243    8.140951   14.203039    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.759029    8.891450   16.256141    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471002    6.661901   16.300872    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.194927    8.896142   16.255868    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252187    1.281641   20.031307    ( 0.0000,  0.0000,  0.0000)
  49 H      7.051237    2.133918   19.049998    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870221    2.080920   20.974087    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975666    4.330317   20.047227    ( 0.0000,  0.0000,  0.0000)
  52 H      2.411524    5.176576   17.215255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603995    3.604162   20.089864    ( 0.0000,  0.0000,  0.0000)
  54 H      1.058102    4.678523   19.032024    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499244    1.342923   20.907061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273733    3.474204   20.381123    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494928    5.949107   20.756974    ( 0.0000,  0.0000,  0.0000)
  58 H      6.812943    6.740232   20.977630    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794370    8.799348   20.053549    ( 0.0000,  0.0000,  0.0000)
  60 H      3.984257    8.962004   19.014792    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648749    7.909202   20.464485    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969849    8.570727   18.983553    ( 0.0000,  0.0000,  0.0000)
  63 H      4.731379    5.715642   20.493297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.647336    7.348416   20.535935    ( 0.0000,  0.0000,  0.0000)
  65 O      7.422865    2.149814   19.962735    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907745    4.240154   19.756120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093929    8.761329   19.936268    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911071    2.168096   21.263033    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125955    6.824815   21.071132    ( 0.0000,  0.0000,  0.0000)
  70 O      3.805319    8.809144   19.985203    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123898    4.476187   19.990700    ( 0.0000,  0.0000,  0.0000)
  72 O      5.190234    6.537603   20.827855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:46  -2.41   +inf  -266.458409    4             
iter:   2  12:08:04  -3.51  -2.58  -266.400371    3             
iter:   3  12:08:22  -4.15  -2.70  -266.363618    3             
iter:   4  12:08:39  -3.60  -2.80  -266.342379    4             
iter:   5  12:08:57  -4.11  -3.00  -266.326119    3             
iter:   6  12:09:15  -4.43  -3.21  -266.324751    3             
iter:   7  12:09:33  -4.37  -3.31  -266.325819    2             
iter:   8  12:09:51  -4.78  -3.52  -266.321847    3             
iter:   9  12:10:08  -5.68  -3.75  -266.321588    2             
iter:  10  12:10:26  -5.74  -3.74  -266.321580    2             
iter:  11  12:10:44  -5.50  -3.90  -266.321846    3             
iter:  12  12:11:02  -6.32  -4.01  -266.321595    2             
iter:  13  12:11:20  -6.15  -4.14  -266.321413    2             
iter:  14  12:11:38  -6.72  -4.33  -266.321401    2             
iter:  15  12:11:55  -7.03  -4.56  -266.321359    2             
iter:  16  12:12:13  -7.69  -4.69  -266.321348    2             

Converged after 16 iterations.

Dipole moment: (22.789136, 19.252304, -1.116676) |e|*Ang

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

Kinetic:       -607.013042
Potential:     +455.242059
External:        +0.000000
XC:            -125.247371
Entropy (-ST):   -0.539293
Local:          +10.966653
--------------------------
Free energy:   -266.590995
Extrapolated:  -266.321348

Fermi level: -3.24177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52321    0.23586
  0   295     -3.41108    0.21116
  0   296     -3.34825    0.18590
  0   297     -3.26452    0.13916

  1   294     -3.65450    0.24603
  1   295     -3.53236    0.23703
  1   296     -3.46770    0.22636
  1   297     -3.35758    0.19025


No gap

Forces in eV/Ang:
  0 Cu    0.01187   -0.00361    0.03963
  1 Cu    0.00282   -0.00744    0.04263
  2 Cu   -0.00789   -0.00323    0.03636
  3 Cu   -0.00043    0.00576    0.04623
  4 Cu    0.03810    0.00634   -0.06576
  5 Cu    0.01988   -0.02995   -0.01619
  6 Cu   -0.00388    0.01992    0.07060
  7 Cu    0.01356   -0.01601   -0.03277
  8 Cu   -0.01937   -0.01294    0.02134
  9 Cu    0.00437   -0.00573   -0.01951
 10 Cu   -0.02049    0.00509    0.03413
 11 Cu   -0.02861    0.00480    0.05513
 12 Cu   -0.02933   -0.01476   -0.02646
 13 Cu   -0.05043    0.01966   -0.02393
 14 Cu    0.05525   -0.06830   -0.01946
 15 Cu   -0.00862   -0.06341   -0.01288
 16 Cu    0.00475   -0.00624    0.02283
 17 Cu    0.00715    0.00932    0.03726
 18 Cu   -0.00043   -0.00349    0.05348
 19 Cu   -0.00540    0.01274    0.04303
 20 Cu    0.01628   -0.01042   -0.02577
 21 Cu    0.02599   -0.02361   -0.02931
 22 Cu   -0.02138   -0.01486   -0.08542
 23 Cu    0.03866   -0.03274    0.01527
 24 Cu    0.00057    0.04135    0.00815
 25 Cu   -0.02334    0.02993    0.01337
 26 Cu   -0.00543    0.05160    0.00022
 27 Cu   -0.04339    0.01795    0.00685
 28 Cu    0.01294   -0.05259   -0.01369
 29 Cu    0.03621    0.00791    0.00405
 30 Cu   -0.00349    0.00479    0.05568
 31 Cu   -0.00180   -0.00067    0.04293
 32 Cu    0.01605   -0.00596   -0.02874
 33 Cu    0.00573    0.00399   -0.08343
 34 Cu   -0.00064   -0.00228   -0.00984
 35 Cu   -0.01694    0.00762    0.00896
 36 Cu    0.05748    0.03308    0.07852
 37 Cu   -0.00066   -0.01880   -0.02327
 38 Cu   -0.00356   -0.00462    0.05295
 39 Cu   -0.00128    0.00802    0.05021
 40 Cu    0.01515    0.03864   -0.10494
 41 Cu    0.00606    0.00821   -0.06036
 42 Cu    0.03603   -0.01740   -0.05873
 43 Cu   -0.04289   -0.00941   -0.00067
 44 Cu    0.00855   -0.00736   -0.03369
 45 Cu    0.00519    0.00569    0.02888
 46 Cu   -0.03416    0.05069    0.06949
 47 Cu   -0.04826    0.00154    0.02038
 48 H     0.08652   -0.11307   -0.01305
 49 H    -0.05243   -0.02547   -0.05638
 50 H    -0.32605    0.12722    0.11537
 51 H    -0.74650    0.00380    0.09475
 52 H    -0.01381    0.05054    0.01738
 53 H     0.11720    0.14693   -0.08273
 54 H    -0.03728   -0.01114   -0.21847
 55 H    -0.22850   -0.33957   -0.13546
 56 H    -0.28413    0.60255   -0.69529
 57 H     0.00402   -0.07721   -0.01297
 58 H     0.17968   -0.09952    0.03116
 59 H    -0.25832   -0.03640   -0.04925
 60 H    -0.12796   -0.07311    0.50651
 61 H    -0.08705   -0.29915   -0.05944
 62 H    -0.07875   -0.20230   -0.31426
 63 H    -0.18514   -0.09746   -0.22558
 64 H     0.27087   -0.77020    0.16815
 65 O    -0.02170    0.05820    0.24261
 66 O     1.17055   -0.69946    0.66713
 67 O     0.23774    0.51070    0.27252
 68 O     0.52874    0.31542   -0.08289
 69 O    -0.29092   -0.01460    0.06211
 70 O     0.48127    0.08256   -0.40679
 71 O    -0.15093   -0.06301    0.30520
 72 O    -0.15589    0.83904   -0.02830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180103    1.481028   14.180493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.474168    3.696663   14.190752    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755198    1.478897   14.186092    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017320    3.709108   14.228785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336055    4.433084   16.284755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048625    2.216972   16.287778    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.771377    4.444832   16.389045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480600    2.196244   16.273516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.751731    5.920892   14.187737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031713    8.144317   14.191411    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319591    5.916161   14.198005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601407    8.147646   14.189666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603322    6.678673   16.271672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329573    8.907133   16.285481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.060835    6.677664   16.282366    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318494    1.471644   14.186631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.625490    3.707522   14.206849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182892    4.444520   16.301914    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622577    2.218712   16.269968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176700    5.928000   14.168663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461122    8.141661   14.195787    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.762780    8.892118   16.258996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.472418    6.673401   16.302470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184028    8.899300   16.258739    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247789    1.289815   20.024815    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059602    2.131898   19.025177    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869563    2.086564   20.941852    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968555    4.322954   20.067357    ( 0.0000,  0.0000,  0.0000)
  52 H      2.427635    5.191428   17.224370    ( 0.0000,  0.0000,  0.0000)
  53 H      0.602048    3.607629   20.086605    ( 0.0000,  0.0000,  0.0000)
  54 H      1.049421    4.673712   19.028209    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491086    1.338188   20.876604    ( 0.0000,  0.0000,  0.0000)
  56 H      4.285719    3.489259   20.387405    ( 0.0000,  0.0000,  0.0000)
  57 H      0.497134    5.952523   20.746705    ( 0.0000,  0.0000,  0.0000)
  58 H      6.817418    6.735609   20.974237    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787928    8.805763   20.039988    ( 0.0000,  0.0000,  0.0000)
  60 H      3.970188    8.967048   19.005717    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648752    7.908253   20.455551    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972360    8.576366   18.984968    ( 0.0000,  0.0000,  0.0000)
  63 H      4.734997    5.719177   20.511099    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640374    7.329986   20.536780    ( 0.0000,  0.0000,  0.0000)
  65 O      7.409770    2.154744   19.948695    ( 0.0000,  0.0000,  0.0000)
  66 O      3.929147    4.257626   19.799579    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097011    8.788843   19.940883    ( 0.0000,  0.0000,  0.0000)
  68 O      4.925739    2.151453   21.258671    ( 0.0000,  0.0000,  0.0000)
  69 O      0.125985    6.829007   21.063947    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808148    8.814801   19.969623    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109504    4.483405   19.994379    ( 0.0000,  0.0000,  0.0000)
  72 O      5.199639    6.553504   20.831979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:44  -2.68   +inf  -266.469747    4             
iter:   2  12:13:02  -3.60  -2.64  -266.435621    3             
iter:   3  12:13:20  -4.25  -2.77  -266.399719    3             
iter:   4  12:13:38  -4.15  -2.91  -266.386580    3             
iter:   5  12:13:55  -4.27  -3.14  -266.381749    3             
iter:   6  12:14:13  -4.67  -3.22  -266.379107    3             
iter:   7  12:14:31  -4.49  -3.39  -266.379885    3             
iter:   8  12:14:49  -5.13  -3.60  -266.377582    3             
iter:   9  12:15:07  -5.53  -3.84  -266.377487    2             
iter:  10  12:15:24  -6.04  -3.98  -266.377305    2             
iter:  11  12:15:42  -5.90  -4.10  -266.377280    3             
iter:  12  12:16:00  -6.62  -4.11  -266.377205    2             
iter:  13  12:16:18  -6.51  -4.27  -266.377176    2             
iter:  14  12:16:36  -6.69  -4.31  -266.377196    2             
iter:  15  12:16:54  -7.02  -4.52  -266.377169    2             
iter:  16  12:17:11  -7.98  -4.78  -266.377176    2             

Converged after 16 iterations.

Dipole moment: (22.155836, 17.804599, -1.154980) |e|*Ang

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

Kinetic:       -607.683684
Potential:     +455.710095
External:        +0.000000
XC:            -125.101898
Entropy (-ST):   -0.539483
Local:          +10.968052
--------------------------
Free energy:   -266.646917
Extrapolated:  -266.377176

Fermi level: -3.27186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.55296    0.23582
  0   295     -3.44219    0.21149
  0   296     -3.38032    0.18684
  0   297     -3.29214    0.13763

  1   294     -3.68603    0.24609
  1   295     -3.56216    0.23700
  1   296     -3.49845    0.22650
  1   297     -3.38754    0.19019


No gap

Forces in eV/Ang:
  0 Cu    0.01233   -0.00263    0.03772
  1 Cu    0.00409   -0.00692    0.04212
  2 Cu   -0.00856   -0.00245    0.03546
  3 Cu   -0.00057    0.00619    0.04528
  4 Cu    0.04639    0.00724   -0.05726
  5 Cu    0.01894   -0.02411   -0.02339
  6 Cu    0.00005    0.02979    0.09559
  7 Cu    0.01009   -0.01696   -0.03257
  8 Cu    0.00328   -0.00472    0.01133
  9 Cu   -0.01252    0.01718    0.00329
 10 Cu   -0.01613    0.00281    0.00684
 11 Cu    0.00552    0.00114   -0.03096
 12 Cu   -0.00275    0.03654    0.01111
 13 Cu   -0.01204   -0.03962    0.01722
 14 Cu   -0.02488   -0.02373   -0.00007
 15 Cu   -0.01957   -0.01400   -0.01323
 16 Cu    0.00490   -0.00678    0.02321
 17 Cu    0.00644    0.00803    0.03753
 18 Cu    0.00074   -0.00406    0.05307
 19 Cu   -0.00449    0.01145    0.04325
 20 Cu    0.01069   -0.01304   -0.01580
 21 Cu    0.03227   -0.03179   -0.02492
 22 Cu   -0.02677   -0.01987   -0.07074
 23 Cu    0.00559    0.00200    0.04158
 24 Cu    0.01675    0.01754   -0.00278
 25 Cu   -0.00545    0.02126   -0.00799
 26 Cu   -0.00162    0.02866    0.00170
 27 Cu   -0.01662    0.01586   -0.01170
 28 Cu    0.00289    0.00133   -0.00103
 29 Cu   -0.00110    0.00907   -0.00492
 30 Cu   -0.00318    0.00635    0.05445
 31 Cu   -0.00292   -0.00024    0.04224
 32 Cu    0.01383   -0.00893   -0.03635
 33 Cu   -0.00090    0.00663   -0.07495
 34 Cu   -0.00074    0.01602   -0.00419
 35 Cu   -0.03976    0.00470   -0.02771
 36 Cu    0.01525   -0.00322    0.00574
 37 Cu   -0.01387   -0.01864   -0.00327
 38 Cu   -0.00486   -0.00475    0.05405
 39 Cu   -0.00153    0.00748    0.05035
 40 Cu    0.00841    0.02969   -0.10620
 41 Cu    0.00877    0.00416   -0.06748
 42 Cu    0.02961   -0.02043   -0.05386
 43 Cu   -0.01193    0.00760    0.02048
 44 Cu    0.00621   -0.02182    0.02743
 45 Cu   -0.02664   -0.01370    0.01618
 46 Cu   -0.01680    0.00845    0.05070
 47 Cu    0.01041   -0.03383    0.00411
 48 H     0.05202   -0.07683    0.00728
 49 H    -0.03133   -0.00371    0.03399
 50 H    -0.05899    0.00359    0.03270
 51 H     0.02865   -0.04848   -0.10022
 52 H     0.00964    0.03665    0.00266
 53 H     0.00567    0.02237   -0.01398
 54 H    -0.00533   -0.00936   -0.03442
 55 H     0.03194   -0.04435    0.00993
 56 H    -0.08108    0.15462   -0.24294
 57 H    -0.01350   -0.00533    0.02667
 58 H     0.01931   -0.01255    0.01459
 59 H     0.02508   -0.01353   -0.00260
 60 H     0.00631   -0.01341    0.11610
 61 H    -0.02272   -0.06487   -0.00418
 62 H    -0.00780   -0.04847   -0.04127
 63 H    -0.00385    0.06522   -0.08372
 64 H     0.06221   -0.18209    0.03689
 65 O    -0.00017    0.04048    0.11351
 66 O     0.08530   -0.20840    0.24789
 67 O     0.04413    0.06086    0.02571
 68 O    -0.03557    0.12012   -0.08043
 69 O    -0.04687   -0.05920    0.01394
 70 O     0.01935    0.00010   -0.02445
 71 O     0.02105   -0.00266    0.02847
 72 O    -0.11235    0.04387   -0.03985

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 O    H  |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu        |  
 |    |   HCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182663    1.482169   14.181583    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.471250    3.701995   14.191792    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754132    1.479969   14.185369    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018726    3.709967   14.220742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332919    4.443186   16.287933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048860    2.209473   16.293966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.765423    4.439843   16.393363    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476570    2.199553   16.271611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750592    5.924316   14.194846    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036239    8.145954   14.190383    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320233    5.918762   14.194760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602093    8.151316   14.189718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601886    6.682651   16.267303    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329058    8.912546   16.287311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056693    6.680965   16.279983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318438    1.475275   14.186769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.616712    3.707694   14.199177    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176625    4.439990   16.293840    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617856    2.216139   16.271343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177490    5.931094   14.172152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463077    8.137377   14.204535    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756743    8.889435   16.259460    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470917    6.665706   16.313636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190677    8.892146   16.257871    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253788    1.278055   20.028604    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053493    2.133219   19.041876    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864881    2.087415   20.955588    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972353    4.316402   20.050530    ( 0.0000,  0.0000,  0.0000)
  52 H      2.428076    5.194587   17.222054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601074    3.610762   20.086105    ( 0.0000,  0.0000,  0.0000)
  54 H      1.050977    4.674217   19.025039    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496305    1.334109   20.888302    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273800    3.483992   20.369016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.496011    5.948056   20.752533    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816279    6.737579   20.976937    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796264    8.804989   20.046170    ( 0.0000,  0.0000,  0.0000)
  60 H      3.977829    8.965152   19.021504    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646526    7.902631   20.459467    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971810    8.571477   18.981753    ( 0.0000,  0.0000,  0.0000)
  63 H      4.729049    5.720094   20.493607    ( 0.0000,  0.0000,  0.0000)
  64 H      4.644763    7.326130   20.537949    ( 0.0000,  0.0000,  0.0000)
  65 O      7.416678    2.155682   19.963551    ( 0.0000,  0.0000,  0.0000)
  66 O      3.931967    4.249549   19.792088    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099686    8.782361   19.938932    ( 0.0000,  0.0000,  0.0000)
  68 O      4.917184    2.164353   21.251636    ( 0.0000,  0.0000,  0.0000)
  69 O      0.122153    6.824041   21.069883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.804796    8.810926   19.972261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116342    4.475558   19.992974    ( 0.0000,  0.0000,  0.0000)
  72 O      5.189287    6.545753   20.827304    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:17:42  -3.03   +inf  -266.439002    4             
iter:   2  12:18:00  -3.94  -2.81  -266.417916    3             
iter:   3  12:18:18  -4.42  -2.90  -266.400298    3             
iter:   4  12:18:36  -4.23  -3.04  -266.389232    3             
iter:   5  12:18:54  -4.62  -3.30  -266.386317    3             
iter:   6  12:19:11  -4.89  -3.37  -266.384663    3             
iter:   7  12:19:29  -4.78  -3.54  -266.385827    2             
iter:   8  12:19:47  -5.19  -3.68  -266.383954    3             
iter:   9  12:20:05  -5.84  -3.96  -266.383804    2             
iter:  10  12:20:23  -6.24  -4.03  -266.383747    2             
iter:  11  12:20:41  -6.36  -4.14  -266.383645    2             
iter:  12  12:20:58  -6.55  -4.21  -266.383622    2             
iter:  13  12:21:16  -7.57  -4.39  -266.383628    2             

Converged after 13 iterations.

Dipole moment: (22.943242, 18.581307, -1.141338) |e|*Ang

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

Kinetic:       -606.043501
Potential:     +454.448041
External:        +0.000000
XC:            -125.508947
Entropy (-ST):   -0.539501
Local:          +10.990530
--------------------------
Free energy:   -266.653379
Extrapolated:  -266.383628

Fermi level: -3.26105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54160    0.23574
  0   295     -3.43026    0.21113
  0   296     -3.36987    0.18701
  0   297     -3.28249    0.13835

  1   294     -3.67568    0.24611
  1   295     -3.55113    0.23697
  1   296     -3.48758    0.22649
  1   297     -3.37721    0.19041


No gap

Forces in eV/Ang:
  0 Cu    0.01276   -0.00222    0.03922
  1 Cu    0.00376   -0.00650    0.04423
  2 Cu   -0.00883   -0.00210    0.03636
  3 Cu   -0.00022    0.00644    0.04632
  4 Cu    0.03832    0.00723   -0.05980
  5 Cu    0.01817   -0.03228   -0.01006
  6 Cu   -0.00292    0.02309    0.07046
  7 Cu    0.01088   -0.01383   -0.03187
  8 Cu   -0.01566   -0.00485    0.00755
  9 Cu   -0.00004   -0.00415   -0.01510
 10 Cu   -0.00772    0.00196    0.01835
 11 Cu   -0.02038    0.00089    0.04230
 12 Cu   -0.02029   -0.01815   -0.02621
 13 Cu   -0.03432    0.01990   -0.02296
 14 Cu    0.02017   -0.02535   -0.02172
 15 Cu   -0.00429   -0.03802   -0.00887
 16 Cu    0.00460   -0.00706    0.02552
 17 Cu    0.00634    0.00802    0.03840
 18 Cu    0.00116   -0.00492    0.05435
 19 Cu   -0.00441    0.01130    0.04441
 20 Cu    0.01419   -0.00994   -0.02301
 21 Cu    0.02430   -0.02322   -0.02433
 22 Cu   -0.02094   -0.01303   -0.07572
 23 Cu    0.01913   -0.01964    0.00617
 24 Cu   -0.00601    0.02841    0.00474
 25 Cu   -0.01299    0.01877    0.00371
 26 Cu    0.00104    0.03007   -0.00541
 27 Cu   -0.02219    0.00713    0.00398
 28 Cu    0.00217   -0.03664   -0.01148
 29 Cu    0.01169    0.00561    0.00187
 30 Cu   -0.00332    0.00660    0.05576
 31 Cu   -0.00302    0.00019    0.04452
 32 Cu    0.01434   -0.00436   -0.03331
 33 Cu    0.00244    0.00470   -0.07559
 34 Cu   -0.00354   -0.00030   -0.00650
 35 Cu   -0.00143    0.00626    0.01761
 36 Cu    0.02262    0.02075    0.03512
 37 Cu    0.00151   -0.00009   -0.01438
 38 Cu   -0.00499   -0.00556    0.05504
 39 Cu   -0.00137    0.00719    0.05063
 40 Cu    0.01354    0.03272   -0.09241
 41 Cu    0.00576    0.00415   -0.05022
 42 Cu    0.03199   -0.01486   -0.04179
 43 Cu   -0.02485   -0.00592   -0.00607
 44 Cu    0.00716   -0.00274   -0.02960
 45 Cu    0.00850    0.00002    0.01352
 46 Cu   -0.01786    0.05020    0.02087
 47 Cu   -0.03071    0.00491    0.01510
 48 H    -0.06627    0.15089    0.00321
 49 H     0.01127    0.00359    0.15703
 50 H     0.02911    0.04553    0.01963
 51 H    -0.10344   -0.02378   -0.07450
 52 H    -0.01693   -0.00095    0.02152
 53 H    -0.07359   -0.16843   -0.00029
 54 H    -0.00278   -0.05165    0.12684
 55 H     0.00930    0.01947    0.03600
 56 H     0.10819   -0.13376   -0.00681
 57 H    -0.03967    0.00305    0.02444
 58 H    -0.04961   -0.07293    0.00338
 59 H    -0.31687   -0.01732   -0.02328
 60 H     0.04788    0.06368   -0.32699
 61 H     0.01002   -0.02433   -0.05675
 62 H    -0.00173   -0.04917    0.01724
 63 H    -0.08983   -0.09047   -0.12984
 64 H    -0.10971   -0.00584   -0.03861
 65 O     0.11762   -0.27331   -0.02389
 66 O     0.02806    0.17970   -0.02035
 67 O    -0.05979    0.00132    0.03180
 68 O    -0.08277   -0.06232   -0.04724
 69 O     0.05974   -0.01280   -0.03370
 70 O     0.38123   -0.06515    0.46675
 71 O     0.09556    0.30024   -0.14165
 72 O     0.19272    0.02137    0.15575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181807    1.481787   14.181219    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.472226    3.700211   14.191444    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754489    1.479611   14.185611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018256    3.709680   14.223433    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333968    4.439807   16.286870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048781    2.211981   16.291896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.767415    4.441512   16.391919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477918    2.198446   16.272248    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750973    5.923171   14.192468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.034725    8.145407   14.190727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.320018    5.917892   14.195845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601864    8.150088   14.189701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602366    6.681320   16.268764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329230    8.910736   16.286699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.058079    6.679861   16.280780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318457    1.474060   14.186723    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.619648    3.707636   14.201743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178721    4.441506   16.296541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.619435    2.217000   16.270883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177226    5.930059   14.170985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462423    8.138810   14.201609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.758763    8.890332   16.259305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.471419    6.668280   16.309901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188453    8.894539   16.258161    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251781    1.281989   20.027336    ( 0.0000,  0.0000,  0.0000)
  49 H      7.055537    2.132777   19.036290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866448    2.087130   20.950993    ( 0.0000,  0.0000,  0.0000)
  51 H      2.971083    4.318594   20.056159    ( 0.0000,  0.0000,  0.0000)
  52 H      2.427928    5.193530   17.222829    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601400    3.609714   20.086273    ( 0.0000,  0.0000,  0.0000)
  54 H      1.050457    4.674048   19.026099    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494559    1.335474   20.884389    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277787    3.485754   20.375167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.496387    5.949551   20.750584    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816660    6.736920   20.976034    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793475    8.805248   20.044102    ( 0.0000,  0.0000,  0.0000)
  60 H      3.975273    8.965786   19.016223    ( 0.0000,  0.0000,  0.0000)
  61 H      0.647271    7.904512   20.458157    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971994    8.573112   18.982828    ( 0.0000,  0.0000,  0.0000)
  63 H      4.731039    5.719787   20.499458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.643295    7.327420   20.537558    ( 0.0000,  0.0000,  0.0000)
  65 O      7.414367    2.155368   19.958582    ( 0.0000,  0.0000,  0.0000)
  66 O      3.931024    4.252250   19.794593    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098791    8.784529   19.939585    ( 0.0000,  0.0000,  0.0000)
  68 O      4.920045    2.160038   21.253989    ( 0.0000,  0.0000,  0.0000)
  69 O      0.123435    6.825702   21.067897    ( 0.0000,  0.0000,  0.0000)
  70 O      3.805917    8.812222   19.971378    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114055    4.478183   19.993444    ( 0.0000,  0.0000,  0.0000)
  72 O      5.192750    6.548346   20.828868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:21:47  -3.96   +inf  -266.392086    3             
iter:   2  12:22:05  -5.12  -3.38  -266.389121    3             
iter:   3  12:22:23  -5.45  -3.45  -266.387797    3             
iter:   4  12:22:41  -4.88  -3.55  -266.386913    3             
iter:   5  12:22:59  -5.57  -3.76  -266.386121    2             
iter:   6  12:23:16  -5.70  -3.97  -266.386040    3             
iter:   7  12:23:34  -6.08  -4.07  -266.386023    2             
iter:   8  12:23:52  -6.11  -4.21  -266.385874    2             
iter:   9  12:24:10  -7.03  -4.49  -266.385862    2             
iter:  10  12:24:28  -7.03  -4.57  -266.385874    2             
iter:  11  12:24:45  -7.66  -4.62  -266.385864    2             

Converged after 11 iterations.

Dipole moment: (22.679225, 18.323799, -1.146904) |e|*Ang

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

Kinetic:       -606.758597
Potential:     +455.041222
External:        +0.000000
XC:            -125.353902
Entropy (-ST):   -0.539486
Local:          +10.955157
--------------------------
Free energy:   -266.655607
Extrapolated:  -266.385864

Fermi level: -3.26621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54714    0.23579
  0   295     -3.43580    0.21125
  0   296     -3.37480    0.18690
  0   297     -3.28719    0.13806

  1   294     -3.68071    0.24610
  1   295     -3.55648    0.23700
  1   296     -3.49277    0.22650
  1   297     -3.38223    0.19034


No gap

Forces in eV/Ang:
  0 Cu    0.01192   -0.00343    0.03740
  1 Cu    0.00321   -0.00735    0.04141
  2 Cu   -0.00813   -0.00313    0.03471
  3 Cu   -0.00051    0.00567    0.04459
  4 Cu    0.04094    0.00666   -0.05990
  5 Cu    0.01898   -0.02966   -0.01740
  6 Cu   -0.00273    0.02614    0.08059
  7 Cu    0.01026   -0.01503   -0.03336
  8 Cu   -0.00794   -0.00389    0.00997
  9 Cu   -0.00470    0.00244   -0.00816
 10 Cu   -0.01098    0.00205    0.01490
 11 Cu   -0.01023    0.00064    0.01472
 12 Cu   -0.01420   -0.00216   -0.01154
 13 Cu   -0.02215   -0.00017   -0.00533
 14 Cu    0.00261   -0.02591   -0.00827
 15 Cu   -0.01164   -0.02866   -0.00765
 16 Cu    0.00467   -0.00615    0.02189
 17 Cu    0.00700    0.00891    0.03602
 18 Cu    0.00011   -0.00343    0.05209
 19 Cu   -0.00510    0.01212    0.04203
 20 Cu    0.01263   -0.01033   -0.02217
 21 Cu    0.02754   -0.02625   -0.02522
 22 Cu   -0.02399   -0.01537   -0.07501
 23 Cu    0.01457   -0.01153    0.02005
 24 Cu    0.00230    0.02466    0.00319
 25 Cu   -0.01069    0.02019    0.00060
 26 Cu   -0.00105    0.02917   -0.00253
 27 Cu   -0.02133    0.01086   -0.00095
 28 Cu    0.00508   -0.01864   -0.00617
 29 Cu    0.00913    0.00564    0.00051
 30 Cu   -0.00317    0.00521    0.05344
 31 Cu   -0.00211   -0.00089    0.04125
 32 Cu    0.01407   -0.00646   -0.03608
 33 Cu    0.00192    0.00489   -0.07714
 34 Cu   -0.00372    0.00586   -0.00488
 35 Cu   -0.01632    0.00595    0.00149
 36 Cu    0.01974    0.01028    0.02812
 37 Cu   -0.00662   -0.00793   -0.01363
 38 Cu   -0.00401   -0.00421    0.05243
 39 Cu   -0.00140    0.00790    0.04903
 40 Cu    0.01210    0.03214   -0.10016
 41 Cu    0.00709    0.00467   -0.05892
 42 Cu    0.03174   -0.01626   -0.04824
 43 Cu   -0.02050   -0.00130    0.00450
 44 Cu    0.00770   -0.00948   -0.00722
 45 Cu   -0.00332   -0.00380    0.01604
 46 Cu   -0.01905    0.03357    0.02920
 47 Cu   -0.01964   -0.00680    0.01362
 48 H    -0.02891    0.08022    0.00550
 49 H    -0.00379    0.00464    0.10982
 50 H     0.00184    0.03238    0.01866
 51 H    -0.06031   -0.03192   -0.07614
 52 H    -0.00764    0.01144    0.01739
 53 H    -0.04556   -0.10556   -0.00367
 54 H    -0.00329   -0.03763    0.07370
 55 H     0.01231   -0.00333    0.02174
 56 H     0.04575   -0.03043   -0.08261
 57 H    -0.03155    0.00080    0.02407
 58 H    -0.02440   -0.05337    0.00723
 59 H    -0.20133   -0.01668   -0.02221
 60 H     0.02559    0.03608   -0.17693
 61 H     0.00173   -0.03553   -0.03955
 62 H    -0.00071   -0.04842   -0.00058
 63 H    -0.06141   -0.03509   -0.10876
 64 H    -0.05453   -0.06710   -0.01584
 65 O     0.05324   -0.14092    0.02618
 66 O     0.03371   -0.00236    0.05460
 67 O    -0.02119    0.03000    0.02925
 68 O    -0.05062   -0.00104   -0.04041
 69 O     0.01918   -0.02543   -0.01083
 70 O     0.24422   -0.03565    0.26759
 71 O     0.06676    0.18191   -0.07969
 72 O     0.07441    0.05169    0.06186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184419    1.482942   14.183711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467861    3.707369   14.191852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751998    1.481245   14.186192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019292    3.710738   14.213984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328381    4.452910   16.290064    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046974    2.202012   16.299692    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.759702    4.432514   16.396196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471486    2.200034   16.269132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750971    5.926577   14.203725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040954    8.150015   14.189692    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319862    5.923331   14.191691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602676    8.157818   14.189594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598276    6.687618   16.262976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329080    8.915983   16.288509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.053485    6.684680   16.277715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318026    1.479423   14.186513    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606408    3.708388   14.191703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172363    4.436598   16.288601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612533    2.212833   16.271512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176154    5.934006   14.175835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465757    8.132407   14.212211    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750545    8.886490   16.261700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467426    6.662027   16.326642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.195215    8.884604   16.258402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256787    1.274428   20.033203    ( 0.0000,  0.0000,  0.0000)
  49 H      7.047462    2.135147   19.070965    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860841    2.091553   20.971031    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972688    4.307353   20.025515    ( 0.0000,  0.0000,  0.0000)
  52 H      2.427652    5.198110   17.223279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598690    3.607506   20.085054    ( 0.0000,  0.0000,  0.0000)
  54 H      1.052830    4.670978   19.031700    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499584    1.324812   20.899647    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267151    3.475446   20.342703    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492596    5.942851   20.760256    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816995    6.734834   20.980784    ( 0.0000,  0.0000,  0.0000)
  59 H      2.787006    8.802478   20.050427    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987718    8.966252   19.023391    ( 0.0000,  0.0000,  0.0000)
  61 H      0.644034    7.892187   20.459907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971060    8.561564   18.978037    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718359    5.719943   20.466167    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639711    7.321725   20.535464    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428294    2.142845   19.978890    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933140    4.242931   19.789351    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101899    8.781958   19.938820    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908015    2.178701   21.243685    ( 0.0000,  0.0000,  0.0000)
  69 O      0.114528    6.815948   21.075035    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823236    8.804988   19.996992    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126327    4.481077   19.981093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.190012    6.534741   20.830447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:25:16  -2.69   +inf  -266.438743    4             
iter:   2  12:25:34  -3.90  -2.75  -266.415045    3             
iter:   3  12:25:52  -4.36  -2.84  -266.400378    3             
iter:   4  12:26:10  -3.49  -2.88  -266.381696    3             
iter:   5  12:26:28  -4.33  -3.10  -266.367143    3             
iter:   6  12:26:45  -4.58  -3.30  -266.366112    3             
iter:   7  12:27:03  -4.92  -3.43  -266.364322    3             
iter:   8  12:27:21  -5.01  -3.61  -266.363453    3             
iter:   9  12:27:39  -5.95  -3.79  -266.363121    3             
iter:  10  12:27:57  -6.25  -3.81  -266.363033    2             
iter:  11  12:28:14  -5.87  -3.92  -266.363200    2             
iter:  12  12:28:32  -6.32  -4.05  -266.363131    2             
iter:  13  12:28:50  -6.55  -4.22  -266.363042    2             
iter:  14  12:29:08  -6.26  -4.34  -266.363057    2             
iter:  15  12:29:26  -6.71  -4.43  -266.363012    2             
iter:  16  12:29:44  -7.40  -4.69  -266.363011    2             
iter:  17  12:30:01  -7.74  -4.77  -266.363005    2             

Converged after 17 iterations.

Dipole moment: (24.043652, 19.304506, -1.143796) |e|*Ang

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

Kinetic:       -607.245718
Potential:     +455.349727
External:        +0.000000
XC:            -125.167329
Entropy (-ST):   -0.540192
Local:          +10.970412
--------------------------
Free energy:   -266.633101
Extrapolated:  -266.363005

Fermi level: -3.26329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54347    0.23569
  0   295     -3.43132    0.21074
  0   296     -3.37294    0.18740
  0   297     -3.28530    0.13870

  1   294     -3.67844    0.24613
  1   295     -3.55333    0.23697
  1   296     -3.48942    0.22641
  1   297     -3.38011    0.19070


No gap

Forces in eV/Ang:
  0 Cu    0.01247   -0.00309    0.03971
  1 Cu    0.00304   -0.00713    0.04084
  2 Cu   -0.00857   -0.00284    0.03642
  3 Cu   -0.00035    0.00590    0.04501
  4 Cu    0.02902    0.00577   -0.06146
  5 Cu    0.01695   -0.04056    0.00169
  6 Cu   -0.00796    0.01854    0.04636
  7 Cu    0.00814   -0.01106   -0.03275
  8 Cu   -0.02773   -0.00025   -0.00276
  9 Cu    0.00773   -0.02727   -0.02383
 10 Cu    0.00059    0.00104    0.02108
 11 Cu   -0.04433    0.00184    0.09871
 12 Cu   -0.02193   -0.07206   -0.04922
 13 Cu   -0.03948    0.06895   -0.04785
 14 Cu    0.04532   -0.00514   -0.02318
 15 Cu    0.00357   -0.05154    0.00452
 16 Cu    0.00472   -0.00631    0.02103
 17 Cu    0.00706    0.00853    0.03678
 18 Cu    0.00043   -0.00390    0.05267
 19 Cu   -0.00496    0.01171    0.04326
 20 Cu    0.01721   -0.00411   -0.03172
 21 Cu    0.01573   -0.01366   -0.02242
 22 Cu   -0.01612   -0.00452   -0.08255
 23 Cu    0.01710   -0.03304   -0.03038
 24 Cu   -0.03340    0.02638    0.01152
 25 Cu   -0.01680    0.01013    0.01648
 26 Cu    0.00645    0.01373   -0.01296
 27 Cu   -0.01922   -0.01079    0.02375
 28 Cu   -0.00147   -0.05349   -0.00997
 29 Cu    0.01381   -0.00486    0.01805
 30 Cu   -0.00314    0.00542    0.05367
 31 Cu   -0.00212   -0.00053    0.04151
 32 Cu    0.01680   -0.00029   -0.03513
 33 Cu    0.00619    0.00153   -0.07683
 34 Cu   -0.01222   -0.01385   -0.00468
 35 Cu    0.04688    0.01234    0.06900
 36 Cu    0.01670    0.03717    0.05626
 37 Cu    0.01331    0.02555   -0.02132
 38 Cu   -0.00439   -0.00468    0.05262
 39 Cu   -0.00142    0.00752    0.05128
 40 Cu    0.01908    0.03531   -0.08156
 41 Cu    0.00392    0.00206   -0.03392
 42 Cu    0.03501   -0.00467   -0.02827
 43 Cu   -0.02577   -0.01619   -0.02591
 44 Cu    0.00221    0.01840   -0.07296
 45 Cu    0.04316    0.01453    0.01768
 46 Cu   -0.01228    0.06376   -0.01699
 47 Cu   -0.06897    0.04711    0.02826
 48 H     0.13276   -0.15458    0.01031
 49 H    -0.07534   -0.02763   -0.08942
 50 H     0.05289    0.06818    0.03037
 51 H    -0.28255   -0.02183    0.01636
 52 H    -0.03271   -0.03804    0.02996
 53 H     0.21251    0.23658   -0.03275
 54 H    -0.06939    0.14490   -0.74156
 55 H     0.08620    0.27221    0.11414
 56 H     0.26404   -0.47735    0.32090
 57 H    -0.02773   -0.05376   -0.01590
 58 H    -0.33524   -0.13113   -0.03686
 59 H     0.44821   -0.03389    0.01371
 60 H    -0.03409   -0.08292    0.56025
 61 H     0.06269    0.07305   -0.05872
 62 H     0.04579    0.03058    0.23921
 63 H     0.10355    0.02598    0.03920
 64 H     0.13696   -0.21642    0.10037
 65 O    -0.03350    0.24036    0.16759
 66 O     0.01632    0.56477   -0.48278
 67 O    -0.08841   -0.29055   -0.13687
 68 O    -0.11693   -0.38643   -0.05934
 69 O     0.38748    0.16540   -0.02872
 70 O    -0.45580    0.09297   -0.57473
 71 O    -0.18052   -0.38256    0.80739
 72 O    -0.25697    0.11360   -0.16124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182599    1.482137   14.181974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470902    3.702382   14.191568    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753733    1.480106   14.185787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018570    3.710001   14.220568    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332274    4.443780   16.287839    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048233    2.208958   16.294260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.765076    4.438783   16.393216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475968    2.198928   16.271303    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750973    5.924204   14.195881    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036614    8.146804   14.190413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319970    5.919541   14.194586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602110    8.152432   14.189668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601126    6.683230   16.267009    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329184    8.912326   16.287248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.056686    6.681322   16.279851    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318326    1.475686   14.186660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.615634    3.707864   14.198699    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176793    4.440017   16.294133    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617343    2.215737   16.271074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176901    5.931256   14.172455    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463434    8.136869   14.204824    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756271    8.889168   16.260031    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.470209    6.666384   16.314977    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190503    8.891527   16.258234    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253299    1.279696   20.029115    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053088    2.133496   19.046804    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864747    2.088471   20.957069    ( 0.0000,  0.0000,  0.0000)
  51 H      2.971570    4.315185   20.046867    ( 0.0000,  0.0000,  0.0000)
  52 H      2.427844    5.194919   17.222966    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600578    3.609045   20.085903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.051176    4.673117   19.027797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496083    1.332241   20.889015    ( 0.0000,  0.0000,  0.0000)
  56 H      4.274562    3.482628   20.365324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495237    5.947519   20.753517    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816761    6.736287   20.977474    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791514    8.804408   20.046020    ( 0.0000,  0.0000,  0.0000)
  60 H      3.979046    8.965928   19.018397    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646289    7.900775   20.458688    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971710    8.569611   18.981375    ( 0.0000,  0.0000,  0.0000)
  63 H      4.727194    5.719834   20.489364    ( 0.0000,  0.0000,  0.0000)
  64 H      4.642208    7.325693   20.536923    ( 0.0000,  0.0000,  0.0000)
  65 O      7.418590    2.151571   19.964739    ( 0.0000,  0.0000,  0.0000)
  66 O      3.931665    4.249425   19.793004    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099733    8.783750   19.939353    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916398    2.165697   21.250865    ( 0.0000,  0.0000,  0.0000)
  69 O      0.120734    6.822745   21.070061    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811168    8.810029   19.979145    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117776    4.479060   19.989699    ( 0.0000,  0.0000,  0.0000)
  72 O      5.191920    6.544221   20.829347    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:30:32  -2.98   +inf  -266.452967    4             
iter:   2  12:30:50  -3.86  -2.78  -266.432812    3             
iter:   3  12:31:08  -4.55  -2.88  -266.409912    3             
iter:   4  12:31:26  -3.79  -3.05  -266.400067    3             
iter:   5  12:31:44  -4.75  -3.27  -266.393501    3             
iter:   6  12:32:01  -4.84  -3.38  -266.392799    2             
iter:   7  12:32:19  -5.11  -3.56  -266.392102    3             
iter:   8  12:32:37  -5.75  -3.76  -266.391702    3             
iter:   9  12:32:55  -6.65  -3.83  -266.391518    2             
iter:  10  12:33:13  -6.02  -3.90  -266.391291    3             
iter:  11  12:33:30  -5.79  -4.04  -266.391407    2             
iter:  12  12:33:48  -6.09  -4.04  -266.391255    2             
iter:  13  12:34:06  -7.70  -4.40  -266.391248    2             

Converged after 13 iterations.

Dipole moment: (23.095007, 18.623263, -1.144825) |e|*Ang

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

Kinetic:       -606.626942
Potential:     +454.870712
External:        +0.000000
XC:            -125.333659
Entropy (-ST):   -0.539702
Local:          +10.968492
--------------------------
Free energy:   -266.661099
Extrapolated:  -266.391248

Fermi level: -3.26353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54393    0.23572
  0   295     -3.43269    0.21111
  0   296     -3.37256    0.18711
  0   297     -3.28490    0.13831

  1   294     -3.67820    0.24611
  1   295     -3.55359    0.23697
  1   296     -3.48995    0.22647
  1   297     -3.37979    0.19045


No gap

Forces in eV/Ang:
  0 Cu    0.01190   -0.00381    0.04057
  1 Cu    0.00295   -0.00766    0.04286
  2 Cu   -0.00793   -0.00352    0.03768
  3 Cu   -0.00036    0.00532    0.04692
  4 Cu    0.03643    0.00611   -0.05833
  5 Cu    0.01835   -0.03408   -0.00990
  6 Cu   -0.00433    0.02386    0.07298
  7 Cu    0.00887   -0.01487   -0.03129
  8 Cu   -0.01399   -0.00208    0.00360
  9 Cu   -0.00049   -0.00694   -0.01229
 10 Cu   -0.00789    0.00325    0.01389
 11 Cu   -0.02055    0.00121    0.04071
 12 Cu   -0.01809   -0.02426   -0.03016
 13 Cu   -0.02802    0.01937   -0.02106
 14 Cu    0.01756   -0.01823   -0.01853
 15 Cu   -0.00435   -0.04019   -0.00680
 16 Cu    0.00457   -0.00562    0.02283
 17 Cu    0.00709    0.00913    0.03838
 18 Cu    0.00005   -0.00308    0.05409
 19 Cu   -0.00531    0.01240    0.04465
 20 Cu    0.01404   -0.00783   -0.02348
 21 Cu    0.02326   -0.02152   -0.02226
 22 Cu   -0.02103   -0.01136   -0.07540
 23 Cu    0.01508   -0.01959    0.00263
 24 Cu   -0.00820    0.02412    0.00146
 25 Cu   -0.01247    0.01605    0.00564
 26 Cu    0.00094    0.02353   -0.00911
 27 Cu   -0.02176    0.00462    0.00342
 28 Cu   -0.00017   -0.02870   -0.00754
 29 Cu    0.00916    0.00308    0.00431
 30 Cu   -0.00329    0.00480    0.05549
 31 Cu   -0.00195   -0.00117    0.04303
 32 Cu    0.01551   -0.00554   -0.03401
 33 Cu    0.00403    0.00349   -0.07536
 34 Cu   -0.00612    0.00034   -0.00735
 35 Cu    0.00375    0.00828    0.02316
 36 Cu    0.02097    0.01964    0.03219
 37 Cu   -0.00123    0.00146   -0.02182
 38 Cu   -0.00389   -0.00389    0.05438
 39 Cu   -0.00129    0.00818    0.05228
 40 Cu    0.01482    0.03334   -0.09295
 41 Cu    0.00566    0.00420   -0.04960
 42 Cu    0.03278   -0.01174   -0.04024
 43 Cu   -0.02176   -0.00710   -0.00630
 44 Cu    0.00502   -0.00078   -0.03232
 45 Cu    0.01013    0.00155    0.01376
 46 Cu   -0.01437    0.04700    0.01396
 47 Cu   -0.03081    0.01008    0.01887
 48 H     0.01878    0.01018    0.00632
 49 H    -0.02366   -0.00630    0.04324
 50 H     0.02292    0.04318    0.01972
 51 H    -0.13055   -0.03093   -0.04642
 52 H    -0.01583   -0.00290    0.02132
 53 H     0.03318    0.00082   -0.01464
 54 H    -0.01914    0.01671   -0.16337
 55 H     0.03481    0.07522    0.05027
 56 H     0.10920   -0.15913    0.03916
 57 H    -0.03062   -0.01651    0.01098
 58 H    -0.11617   -0.07858   -0.00517
 59 H     0.00579   -0.02120   -0.00758
 60 H     0.01139    0.00008    0.05046
 61 H     0.01994    0.00131   -0.04625
 62 H     0.01038   -0.02276    0.07073
 63 H    -0.01054   -0.02117   -0.06504
 64 H     0.00731   -0.11166    0.02020
 65 O     0.01242   -0.04092    0.05790
 66 O     0.02020    0.12320   -0.12157
 67 O    -0.02701   -0.06023   -0.00907
 68 O    -0.05930   -0.11308   -0.02007
 69 O     0.11671    0.02585   -0.00816
 70 O     0.07192   -0.00519    0.05629
 71 O    -0.00239    0.02869    0.14892
 72 O    -0.01781    0.09301   -0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183424    1.483285   14.183933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469271    3.705437   14.189489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752710    1.481735   14.187679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017635    3.710426   14.218692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325285    4.448982   16.286521    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045073    2.206634   16.297368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.758700    4.435310   16.393468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473194    2.197310   16.269074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753348    5.924142   14.201148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040202    8.151523   14.189623    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319599    5.923661   14.192802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603400    8.159040   14.188859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596628    6.687755   16.263496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329849    8.912750   16.287717    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054927    6.684579   16.277706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318112    1.478308   14.186259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608377    3.708399   14.194577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171918    4.439118   16.288546    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613551    2.213995   16.269841    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174345    5.932923   14.172072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466390    8.134903   14.205767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753827    8.888129   16.262341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465551    6.669120   16.318918    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.192090    8.888920   16.259777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260297    1.274832   20.034336    ( 0.0000,  0.0000,  0.0000)
  49 H      7.044611    2.133896   19.075550    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864786    2.092269   20.979683    ( 0.0000,  0.0000,  0.0000)
  51 H      2.964413    4.311859   20.019069    ( 0.0000,  0.0000,  0.0000)
  52 H      2.416406    5.188814   17.223185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609920    3.612003   20.084221    ( 0.0000,  0.0000,  0.0000)
  54 H      1.054364    4.674623   19.019036    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499796    1.328210   20.907084    ( 0.0000,  0.0000,  0.0000)
  56 H      4.276811    3.467973   20.343484    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489881    5.941730   20.762234    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810922    6.727327   20.981118    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791609    8.796344   20.051021    ( 0.0000,  0.0000,  0.0000)
  60 H      3.988186    8.962679   19.036021    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645962    7.891642   20.456558    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970399    8.557147   18.984700    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722728    5.723270   20.462723    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640749    7.316565   20.536640    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428058    2.141655   19.983954    ( 0.0000,  0.0000,  0.0000)
  66 O      3.923182    4.242533   19.777831    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100637    8.775496   19.937470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906938    2.175196   21.250619    ( 0.0000,  0.0000,  0.0000)
  69 O      0.118660    6.816937   21.074065    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827126    8.807069   19.995907    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121857    4.478626   19.997209    ( 0.0000,  0.0000,  0.0000)
  72 O      5.188711    6.537014   20.830237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:34:37  -2.99   +inf  -266.462597    4             
iter:   2  12:34:55  -3.71  -2.72  -266.434389    3             
iter:   3  12:35:13  -4.49  -2.82  -266.402137    3             
iter:   4  12:35:30  -4.27  -3.08  -266.395335    3             
iter:   5  12:35:48  -4.58  -3.22  -266.391951    3             
iter:   6  12:36:06  -4.95  -3.35  -266.391067    3             
iter:   7  12:36:24  -4.82  -3.53  -266.390458    3             
iter:   8  12:36:42  -5.53  -3.69  -266.389796    3             
iter:   9  12:36:59  -5.42  -3.77  -266.389701    3             
iter:  10  12:37:17  -6.35  -4.03  -266.389522    2             
iter:  11  12:37:35  -6.14  -4.08  -266.389611    3             
iter:  12  12:37:53  -6.49  -4.15  -266.389521    2             
iter:  13  12:38:11  -7.10  -4.39  -266.389521    2             
iter:  14  12:38:29  -7.16  -4.60  -266.389502    2             
iter:  15  12:38:46  -7.16  -4.73  -266.389510    2             
iter:  16  12:39:04  -7.29  -4.79  -266.389499    2             
iter:  17  12:39:22  -7.52  -4.83  -266.389506    2             

Converged after 17 iterations.

Dipole moment: (23.793118, 19.537282, -1.141195) |e|*Ang

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

Kinetic:       -607.501074
Potential:     +455.545841
External:        +0.000000
XC:            -125.126195
Entropy (-ST):   -0.539639
Local:          +10.961743
--------------------------
Free energy:   -266.659325
Extrapolated:  -266.389506

Fermi level: -3.26079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54119    0.23572
  0   295     -3.42908    0.21082
  0   296     -3.36992    0.18716
  0   297     -3.28243    0.13847

  1   294     -3.67490    0.24609
  1   295     -3.55131    0.23703
  1   296     -3.48679    0.22638
  1   297     -3.37736    0.19059


No gap

Forces in eV/Ang:
  0 Cu    0.01288   -0.00283    0.03958
  1 Cu    0.00330   -0.00643    0.04239
  2 Cu   -0.00890   -0.00276    0.03618
  3 Cu   -0.00018    0.00664    0.04574
  4 Cu    0.03569    0.00514   -0.06112
  5 Cu    0.01761   -0.03294   -0.00164
  6 Cu   -0.00848    0.02262    0.05747
  7 Cu    0.00763   -0.00911   -0.03163
  8 Cu   -0.01958   -0.00041   -0.00604
  9 Cu   -0.00505   -0.01761   -0.00824
 10 Cu   -0.00246   -0.00359    0.00786
 11 Cu   -0.02922    0.00024    0.05672
 12 Cu   -0.00401   -0.04545   -0.02867
 13 Cu   -0.02182    0.03472   -0.03212
 14 Cu    0.02131   -0.00048   -0.00280
 15 Cu   -0.00822   -0.02869    0.00676
 16 Cu    0.00509   -0.00623    0.02286
 17 Cu    0.00650    0.00744    0.03758
 18 Cu    0.00063   -0.00393    0.05368
 19 Cu   -0.00438    0.01092    0.04372
 20 Cu    0.01685   -0.00556   -0.02774
 21 Cu    0.02087   -0.01961   -0.02174
 22 Cu   -0.02207   -0.00944   -0.08409
 23 Cu   -0.00186   -0.01128   -0.01637
 24 Cu   -0.02803    0.01460    0.01080
 25 Cu   -0.01235    0.01018    0.00632
 26 Cu    0.00514    0.00316   -0.00656
 27 Cu   -0.00878   -0.01275    0.01753
 28 Cu   -0.00783   -0.02478   -0.00552
 29 Cu   -0.00099   -0.00466    0.01633
 30 Cu   -0.00330    0.00544    0.05496
 31 Cu   -0.00257    0.00049    0.04322
 32 Cu    0.01634    0.00142   -0.03631
 33 Cu    0.00178    0.00248   -0.07669
 34 Cu   -0.01367   -0.00436   -0.00090
 35 Cu    0.03310    0.01143    0.04561
 36 Cu    0.00745    0.02393    0.04401
 37 Cu    0.00295    0.01878   -0.01157
 38 Cu   -0.00488   -0.00457    0.05350
 39 Cu   -0.00149    0.00663    0.05085
 40 Cu    0.01501    0.03497   -0.09104
 41 Cu    0.00912   -0.00070   -0.04071
 42 Cu    0.03603   -0.00635   -0.03586
 43 Cu   -0.01193   -0.00490   -0.00617
 44 Cu   -0.00293    0.01071   -0.03198
 45 Cu    0.02461    0.00639    0.01143
 46 Cu   -0.00877    0.00570    0.01501
 47 Cu   -0.04806    0.02704    0.01561
 48 H     0.09520   -0.13611    0.01174
 49 H    -0.04848   -0.03146   -0.03065
 50 H    -0.09623    0.05396    0.05442
 51 H    -0.26399   -0.08121    0.07301
 52 H    -0.00534    0.01080    0.01039
 53 H    -0.06937   -0.19677    0.05812
 54 H     0.02469   -0.09674    0.50627
 55 H     0.00573    0.06171    0.01613
 56 H    -0.04505    0.00097   -0.01020
 57 H     0.02976   -0.09418   -0.02230
 58 H    -0.00036   -0.04216   -0.00269
 59 H     0.45127   -0.01745    0.01901
 60 H     0.07790    0.02204   -0.05000
 61 H     0.02834    0.01670   -0.01595
 62 H     0.00181   -0.03874   -0.10332
 63 H     0.05896   -0.04546    0.01517
 64 H    -0.00410    0.03145    0.01863
 65 O    -0.04025    0.18778    0.09042
 66 O     0.35171    0.10824   -0.09600
 67 O     0.02974   -0.12539    0.13539
 68 O     0.11636   -0.10633   -0.07413
 69 O    -0.05230    0.11469   -0.02252
 70 O    -0.61387   -0.02208    0.02097
 71 O     0.01829    0.31454   -0.59578
 72 O    -0.06185   -0.09144   -0.05053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182975    1.482661   14.182868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.470158    3.703775   14.190620    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753267    1.480849   14.186650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018143    3.710195   14.219712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329086    4.446153   16.287238    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046792    2.207898   16.295678    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.762168    4.437199   16.393331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474702    2.198190   16.270287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752056    5.924175   14.198284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038250    8.148957   14.190053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319801    5.921420   14.193772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.602699    8.155446   14.189299    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599074    6.685294   16.265407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329488    8.912520   16.287462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055884    6.682808   16.278872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.318229    1.476882   14.186477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612323    3.708108   14.196819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174570    4.439607   16.291584    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615613    2.214942   16.270511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175735    5.932016   14.172280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.464782    8.135972   14.205254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755156    8.888694   16.261084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468084    6.667632   16.316775    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.191227    8.890337   16.258938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256491    1.277477   20.031496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.049221    2.133678   19.059917    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864765    2.090204   20.967384    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968305    4.313668   20.034187    ( 0.0000,  0.0000,  0.0000)
  52 H      2.422627    5.192134   17.223066    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604840    3.610394   20.085136    ( 0.0000,  0.0000,  0.0000)
  54 H      1.052630    4.673804   19.023801    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497776    1.330402   20.897257    ( 0.0000,  0.0000,  0.0000)
  56 H      4.275588    3.475943   20.355361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.492794    5.944879   20.757493    ( 0.0000,  0.0000,  0.0000)
  58 H      6.814098    6.732200   20.979136    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791557    8.800730   20.048301    ( 0.0000,  0.0000,  0.0000)
  60 H      3.983215    8.964446   19.026436    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646140    7.896609   20.457716    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971112    8.563925   18.982892    ( 0.0000,  0.0000,  0.0000)
  63 H      4.725157    5.721401   20.477211    ( 0.0000,  0.0000,  0.0000)
  64 H      4.641543    7.321529   20.536794    ( 0.0000,  0.0000,  0.0000)
  65 O      7.422909    2.147048   19.973504    ( 0.0000,  0.0000,  0.0000)
  66 O      3.927795    4.246281   19.786082    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100146    8.779985   19.938494    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912083    2.170030   21.250753    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119788    6.820096   21.071888    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818447    8.808679   19.986791    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119638    4.478862   19.993125    ( 0.0000,  0.0000,  0.0000)
  72 O      5.190456    6.540933   20.829753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:53  -3.49   +inf  -266.428383    4             
iter:   2  12:40:11  -4.06  -2.91  -266.415202    3             
iter:   3  12:40:29  -4.83  -3.02  -266.400174    3             
iter:   4  12:40:46  -4.82  -3.31  -266.397629    3             
iter:   5  12:41:04  -4.96  -3.49  -266.396651    3             
iter:   6  12:41:22  -5.40  -3.52  -266.396075    3             
iter:   7  12:41:40  -5.24  -3.77  -266.396187    3             
iter:   8  12:41:58  -6.09  -3.94  -266.396022    2             
iter:   9  12:42:15  -5.96  -3.93  -266.395724    2             
iter:  10  12:42:33  -7.07  -4.19  -266.395689    2             
iter:  11  12:42:51  -6.53  -4.29  -266.395644    2             
iter:  12  12:43:09  -7.22  -4.39  -266.395651    2             
iter:  13  12:43:27  -7.96  -4.66  -266.395651    2             

Converged after 13 iterations.

Dipole moment: (23.416664, 19.045823, -1.142970) |e|*Ang

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

Kinetic:       -607.074908
Potential:     +455.222578
External:        +0.000000
XC:            -125.237680
Entropy (-ST):   -0.539671
Local:          +10.964193
--------------------------
Free energy:   -266.665487
Extrapolated:  -266.395651

Fermi level: -3.26225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.54270    0.23573
  0   295     -3.43100    0.21097
  0   296     -3.37132    0.18713
  0   297     -3.28373    0.13837

  1   294     -3.67664    0.24610
  1   295     -3.55253    0.23700
  1   296     -3.48849    0.22643
  1   297     -3.37863    0.19051


No gap

Forces in eV/Ang:
  0 Cu    0.01250   -0.00302    0.04000
  1 Cu    0.00321   -0.00750    0.04243
  2 Cu   -0.00852   -0.00278    0.03672
  3 Cu   -0.00031    0.00562    0.04608
  4 Cu    0.03606    0.00528   -0.06018
  5 Cu    0.01803   -0.03376   -0.00617
  6 Cu   -0.00615    0.02254    0.06476
  7 Cu    0.00830   -0.01238   -0.03169
  8 Cu   -0.01668   -0.00220   -0.00112
  9 Cu   -0.00240   -0.01215   -0.01102
 10 Cu   -0.00528   -0.00108    0.01089
 11 Cu   -0.02466    0.00029    0.04803
 12 Cu   -0.00939   -0.03478   -0.02516
 13 Cu   -0.02424    0.02724   -0.02505
 14 Cu    0.01962   -0.01155   -0.01159
 15 Cu   -0.00730   -0.03276    0.00115
 16 Cu    0.00479   -0.00623    0.02268
 17 Cu    0.00671    0.00864    0.03762
 18 Cu    0.00048   -0.00376    0.05360
 19 Cu   -0.00482    0.01196    0.04398
 20 Cu    0.01521   -0.00635   -0.02591
 21 Cu    0.02205   -0.02060   -0.02278
 22 Cu   -0.02129   -0.01038   -0.08001
 23 Cu    0.00690   -0.01473   -0.00612
 24 Cu   -0.01820    0.02015    0.00614
 25 Cu   -0.01263    0.01364    0.00549
 26 Cu    0.00301    0.01473   -0.00776
 27 Cu   -0.01460   -0.00520    0.01196
 28 Cu   -0.00309   -0.02633   -0.00718
 29 Cu    0.00449   -0.00132    0.00972
 30 Cu   -0.00331    0.00547    0.05490
 31 Cu   -0.00231   -0.00077    0.04290
 32 Cu    0.01587   -0.00233   -0.03535
 33 Cu    0.00298    0.00262   -0.07645
 34 Cu   -0.00946   -0.00245   -0.00440
 35 Cu    0.01737    0.00893    0.03260
 36 Cu    0.01501    0.02185    0.04208
 37 Cu    0.00132    0.01134   -0.01443
 38 Cu   -0.00449   -0.00456    0.05361
 39 Cu   -0.00132    0.00783    0.05133
 40 Cu    0.01513    0.03473   -0.09211
 41 Cu    0.00714    0.00260   -0.04554
 42 Cu    0.03429   -0.00923   -0.03843
 43 Cu   -0.01653   -0.00537   -0.00673
 44 Cu    0.00170    0.00504   -0.03195
 45 Cu    0.01692    0.00408    0.01215
 46 Cu   -0.01327    0.02676    0.01486
 47 Cu   -0.03935    0.01846    0.01689
 48 H     0.05283   -0.05594    0.00993
 49 H    -0.03622   -0.01834    0.00714
 50 H    -0.02848    0.04583    0.03565
 51 H    -0.19006   -0.05369    0.00736
 52 H    -0.01162    0.00311    0.01472
 53 H    -0.01232   -0.08739    0.02268
 54 H     0.00135   -0.03738    0.14813
 55 H     0.02077    0.06555    0.03431
 56 H     0.03907   -0.08688    0.01502
 57 H    -0.00233   -0.05081   -0.00252
 58 H    -0.06299   -0.06126   -0.00372
 59 H     0.21282   -0.02015    0.00144
 60 H     0.04156    0.00954    0.00513
 61 H     0.02450    0.00735   -0.03325
 62 H     0.00717   -0.03062   -0.00807
 63 H     0.01838   -0.03305   -0.03146
 64 H     0.00166   -0.04723    0.01829
 65 O    -0.01715    0.06388    0.07736
 66 O     0.16599    0.13133   -0.13641
 67 O    -0.00461   -0.10457    0.04745
 68 O     0.01163   -0.11320   -0.03247
 69 O     0.05450    0.05871   -0.01085
 70 O    -0.24068   -0.01125    0.01687
 71 O     0.00493    0.13256   -0.15365
 72 O    -0.04165    0.01485   -0.03302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183222    1.484492   14.185795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467979    3.707404   14.185583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751768    1.483418   14.190652    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014648    3.710722   14.221029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316152    4.451265   16.282283    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039787    2.207271   16.298256    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752032    4.432116   16.392515    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470454    2.192564   16.266284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.757388    5.922297   14.206090    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.042974    8.158652   14.188932    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318616    5.929330   14.191089    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605628    8.167837   14.187015    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590376    6.692521   16.260127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.331135    8.910645   16.287002    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054135    6.688065   16.275532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317425    1.480821   14.185237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602312    3.709598   14.192818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167037    4.440384   16.284744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610158    2.213362   16.266787    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169983    5.934210   14.169479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.470302    8.133827   14.202568    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753816    8.887590   16.265626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458603    6.676974   16.320158    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190408    8.888724   16.262549    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275630    1.263789   20.041580    ( 0.0000,  0.0000,  0.0000)
  49 H      7.030390    2.131726   19.112590    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860575    2.098742   21.017551    ( 0.0000,  0.0000,  0.0000)
  51 H      2.943911    4.306875   19.985819    ( 0.0000,  0.0000,  0.0000)
  52 H      2.389221    5.179674   17.216146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622521    3.607598   20.085805    ( 0.0000,  0.0000,  0.0000)
  54 H      1.060826    4.672967   19.032888    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504755    1.324759   20.935330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.281074    3.455321   20.312074    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483283    5.930523   20.773721    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802512    6.711330   20.985881    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810845    8.780109   20.057725    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002738    8.957535   19.058222    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646282    7.878719   20.452525    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967648    8.535717   18.986295    ( 0.0000,  0.0000,  0.0000)
  63 H      4.721937    5.723832   20.428364    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639105    7.301779   20.538202    ( 0.0000,  0.0000,  0.0000)
  65 O      7.439011    2.137015   20.013787    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922054    4.238395   19.747748    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102367    8.756421   19.940761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900195    2.185615   21.254496    ( 0.0000,  0.0000,  0.0000)
  69 O      0.114402    6.814098   21.078151    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823394    8.800353   20.016835    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127453    4.491335   19.986058    ( 0.0000,  0.0000,  0.0000)
  72 O      5.182787    6.528468   20.829342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:58  -2.48   +inf  -266.502304    4             
iter:   2  12:44:15  -3.55  -2.61  -266.457974    3             
iter:   3  12:44:33  -4.22  -2.70  -266.423601    3             
iter:   4  12:44:51  -3.72  -2.83  -266.403298    4             
iter:   5  12:45:09  -4.27  -2.98  -266.390625    3             
iter:   6  12:45:27  -4.36  -3.17  -266.390045    3             
iter:   7  12:45:44  -4.39  -3.32  -266.388725    3             
iter:   8  12:46:02  -5.00  -3.44  -266.385710    3             
iter:   9  12:46:20  -5.56  -3.73  -266.385751    2             
iter:  10  12:46:38  -5.41  -3.76  -266.386380    3             
iter:  11  12:46:56  -5.62  -3.77  -266.385572    2             
iter:  12  12:47:14  -6.18  -4.07  -266.385565    2             
iter:  13  12:47:31  -6.31  -4.14  -266.385553    3             
iter:  14  12:47:49  -7.16  -4.51  -266.385519    2             
iter:  15  12:48:07  -7.24  -4.54  -266.385486    2             
iter:  16  12:48:25  -7.27  -4.68  -266.385482    2             
iter:  17  12:48:43  -7.68  -4.84  -266.385490    2             

Converged after 17 iterations.

Dipole moment: (24.564477, 21.100586, -1.119358) |e|*Ang

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

Kinetic:       -606.927719
Potential:     +455.078797
External:        +0.000000
XC:            -125.230217
Entropy (-ST):   -0.539405
Local:          +10.963351
--------------------------
Free energy:   -266.655193
Extrapolated:  -266.385490

Fermi level: -3.24346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52380    0.23571
  0   295     -3.41097    0.21056
  0   296     -3.35285    0.18728
  0   297     -3.26570    0.13884

  1   294     -3.65568    0.24601
  1   295     -3.53455    0.23710
  1   296     -3.46861    0.22619
  1   297     -3.36013    0.19063


No gap

Forces in eV/Ang:
  0 Cu    0.01320   -0.00257    0.04009
  1 Cu    0.00267   -0.00800    0.04189
  2 Cu   -0.00863   -0.00252    0.03605
  3 Cu    0.00040    0.00527    0.04548
  4 Cu    0.03707    0.00135   -0.06326
  5 Cu    0.01791   -0.03021    0.00188
  6 Cu   -0.01417    0.02356    0.04951
  7 Cu    0.00218   -0.00426   -0.03594
  8 Cu   -0.01681    0.00497   -0.02446
  9 Cu   -0.01834   -0.02146    0.01039
 10 Cu   -0.00330   -0.01076   -0.01676
 11 Cu   -0.02502    0.00053    0.03451
 12 Cu    0.02125   -0.04946   -0.01815
 13 Cu    0.00106    0.02253   -0.02944
 14 Cu    0.00265    0.02967    0.02261
 15 Cu   -0.01659   -0.00010    0.01956
 16 Cu    0.00540   -0.00620    0.02172
 17 Cu    0.00618    0.00820    0.03672
 18 Cu    0.00051   -0.00399    0.05406
 19 Cu   -0.00451    0.01205    0.04338
 20 Cu    0.01772    0.00001   -0.03343
 21 Cu    0.01791   -0.01911   -0.01884
 22 Cu   -0.02492   -0.00908   -0.09378
 23 Cu   -0.03895    0.01211   -0.03244
 24 Cu   -0.04639   -0.01282    0.00802
 25 Cu   -0.00806   -0.00304    0.00236
 26 Cu    0.00802   -0.03395   -0.00612
 27 Cu    0.01364   -0.03713    0.02098
 28 Cu   -0.02675    0.00779   -0.00054
 29 Cu   -0.02901   -0.01673    0.02386
 30 Cu   -0.00393    0.00524    0.05437
 31 Cu   -0.00253   -0.00038    0.04297
 32 Cu    0.01874    0.00846   -0.04556
 33 Cu   -0.00156    0.00003   -0.07816
 34 Cu   -0.02006   -0.00014    0.00354
 35 Cu    0.05639    0.01464    0.05200
 36 Cu   -0.03572    0.00039    0.00791
 37 Cu   -0.00165    0.03256    0.00066
 38 Cu   -0.00494   -0.00458    0.05204
 39 Cu   -0.00099    0.00768    0.05110
 40 Cu    0.01681    0.03846   -0.09681
 41 Cu    0.01437   -0.00642   -0.03602
 42 Cu    0.04111    0.00254   -0.03341
 43 Cu    0.01442    0.00224    0.00520
 44 Cu   -0.01779    0.01849   -0.01134
 45 Cu    0.02111    0.00687    0.00213
 46 Cu    0.00833   -0.05564    0.01087
 47 Cu   -0.04074    0.03608    0.00048
 48 H    -0.01213    0.00704    0.03759
 49 H     0.01396   -0.01955    0.10485
 50 H     0.12377    0.02708   -0.00845
 51 H     0.41023   -0.14967   -0.03847
 52 H     0.05554    0.04869    0.02349
 53 H     0.12061    0.14155    0.01984
 54 H    -0.07475    0.15575   -0.68196
 55 H    -0.01474    0.05624   -0.00836
 56 H    -0.19113    0.21581   -0.10226
 57 H     0.02073    0.08391    0.01397
 58 H     0.15635    0.05419    0.00541
 59 H    -0.24955   -0.01191    0.06582
 60 H     0.04493    0.01130    0.05204
 61 H    -0.01725   -0.00747    0.05848
 62 H     0.02941    0.01123    0.00248
 63 H     0.12951   -0.02455    0.11543
 64 H    -0.14571    0.33577   -0.03621
 65 O     0.05910    0.05704   -0.15184
 66 O    -0.16645   -0.00775    0.21692
 67 O     0.00694   -0.06519   -0.09223
 68 O    -0.07866   -0.06635   -0.03969
 69 O    -0.22586   -0.19129   -0.06424
 70 O     0.17761    0.00653   -0.19567
 71 O    -0.11702   -0.36583    0.66558
 72 O     0.02100   -0.47229   -0.05568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   O|                  |  
 |    HH O   H O O    H  |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu        |  
 |    |   HCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.183070    1.483362   14.183989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.469324    3.705165   14.188691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752693    1.481833   14.188182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016805    3.710397   14.220216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324133    4.448110   16.285340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044109    2.207658   16.296665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.758287    4.435253   16.393018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473076    2.196035   16.268754    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754098    5.923456   14.201273    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.040059    8.152669   14.189623    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.319347    5.924449   14.192745    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603820    8.160191   14.188425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595744    6.688061   16.263385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.330118    8.911802   16.287286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.055214    6.684821   16.277593    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.317921    1.478390   14.186002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608490    3.708678   14.195287    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171685    4.439905   16.288965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613524    2.214337   16.269086    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173533    5.932857   14.171208    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466896    8.135151   14.204226    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754643    8.888271   16.262823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464454    6.671209   16.318070    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.190913    8.889720   16.260321    ( 0.0000,  0.0000,  0.0000)
  48 H      0.263820    1.272236   20.035357    ( 0.0000,  0.0000,  0.0000)
  49 H      7.042010    2.132931   19.080086    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863161    2.093473   20.986594    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958964    4.311067   20.015666    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409835    5.187363   17.220416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611610    3.609323   20.085392    ( 0.0000,  0.0000,  0.0000)
  54 H      1.055768    4.673483   19.027280    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500448    1.328241   20.911836    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277688    3.468047   20.338786    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489152    5.939382   20.763707    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809661    6.724209   20.981719    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798943    8.792834   20.051910    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990691    8.961800   19.038607    ( 0.0000,  0.0000,  0.0000)
  61 H      0.646194    7.889758   20.455729    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969786    8.553124   18.984195    ( 0.0000,  0.0000,  0.0000)
  63 H      4.723924    5.722332   20.458507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640609    7.313967   20.537333    ( 0.0000,  0.0000,  0.0000)
  65 O      7.429075    2.143206   19.988929    ( 0.0000,  0.0000,  0.0000)
  66 O      3.925597    4.243261   19.771404    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100996    8.770962   19.939362    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907531    2.175998   21.252186    ( 0.0000,  0.0000,  0.0000)
  69 O      0.117726    6.817799   21.074286    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820342    8.805490   19.998295    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122630    4.483638   19.990419    ( 0.0000,  0.0000,  0.0000)
  72 O      5.187519    6.536160   20.829595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:14  -2.87   +inf  -266.517757    4             
iter:   2  12:49:31  -3.48  -2.62  -266.477004    3             
iter:   3  12:49:49  -4.20  -2.73  -266.421380    3             
iter:   4  12:50:07  -4.34  -2.99  -266.409290    3             
iter:   5  12:50:25  -4.41  -3.20  -266.406199    3             
iter:   6  12:50:43  -4.94  -3.21  -266.404118    3             
iter:   7  12:51:01  -4.53  -3.42  -266.404552    3             
iter:   8  12:51:18  -5.66  -3.53  -266.403058    3             
iter:   9  12:51:36  -5.39  -3.67  -266.402434    3             
iter:  10  12:51:54  -6.04  -3.95  -266.402400    3             
iter:  11  12:52:12  -5.82  -3.96  -266.402274    2             
iter:  12  12:52:30  -6.36  -4.02  -266.402253    2             
iter:  13  12:52:47  -6.95  -4.27  -266.402252    2             
iter:  14  12:53:05  -6.69  -4.39  -266.402263    2             
iter:  15  12:53:23  -6.84  -4.52  -266.402220    2             
iter:  16  12:53:41  -7.71  -4.59  -266.402222    2             

Converged after 16 iterations.

Dipole moment: (23.862095, 19.877304, -1.134145) |e|*Ang

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

Kinetic:       -606.930715
Potential:     +455.089361
External:        +0.000000
XC:            -125.253055
Entropy (-ST):   -0.539562
Local:          +10.961968
--------------------------
Free energy:   -266.672003
Extrapolated:  -266.402222

Fermi level: -3.25593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53644    0.23574
  0   295     -3.42426    0.21084
  0   296     -3.36509    0.18717
  0   297     -3.27771    0.13856

  1   294     -3.66953    0.24607
  1   295     -3.54654    0.23704
  1   296     -3.48176    0.22634
  1   297     -3.37240    0.19054


No gap

Forces in eV/Ang:
  0 Cu    0.01273   -0.00302    0.03658
  1 Cu    0.00306   -0.00668    0.04007
  2 Cu   -0.00885   -0.00308    0.03312
  3 Cu   -0.00013    0.00630    0.04315
  4 Cu    0.03719    0.00451   -0.06197
  5 Cu    0.01761   -0.03134   -0.00335
  6 Cu   -0.00932    0.02378    0.05850
  7 Cu    0.00690   -0.00826   -0.03332
  8 Cu   -0.01710    0.00026   -0.00965
  9 Cu   -0.00805   -0.01702   -0.00233
 10 Cu   -0.00332   -0.00439    0.00149
 11 Cu   -0.02423   -0.00018    0.04295
 12 Cu    0.00329   -0.03979   -0.02605
 13 Cu   -0.01394    0.02404   -0.02870
 14 Cu    0.01358    0.00743   -0.00394
 15 Cu   -0.01045   -0.02141    0.00632
 16 Cu    0.00532   -0.00587    0.02030
 17 Cu    0.00661    0.00757    0.03457
 18 Cu    0.00034   -0.00368    0.05094
 19 Cu   -0.00441    0.01110    0.04079
 20 Cu    0.01668   -0.00497   -0.02911
 21 Cu    0.02146   -0.02072   -0.02223
 22 Cu   -0.02360   -0.01022   -0.08641
 23 Cu   -0.00953   -0.00465   -0.01546
 24 Cu   -0.02744    0.00759    0.00878
 25 Cu   -0.01011    0.00705    0.00574
 26 Cu    0.00358   -0.00488   -0.00513
 27 Cu   -0.00533   -0.01587    0.01131
 28 Cu   -0.01129   -0.01457   -0.00453
 29 Cu   -0.00742   -0.00747    0.01297
 30 Cu   -0.00324    0.00506    0.05228
 31 Cu   -0.00236    0.00040    0.04085
 32 Cu    0.01635    0.00229   -0.03954
 33 Cu    0.00068    0.00218   -0.07826
 34 Cu   -0.01418   -0.00230   -0.00111
 35 Cu    0.03244    0.01143    0.04075
 36 Cu   -0.00157    0.01568    0.02681
 37 Cu    0.00031    0.01835   -0.00735
 38 Cu   -0.00479   -0.00422    0.05009
 39 Cu   -0.00158    0.00667    0.04742
 40 Cu    0.01430    0.03557   -0.09511
 41 Cu    0.01089   -0.00181   -0.04305
 42 Cu    0.03697   -0.00577   -0.03830
 43 Cu   -0.00630   -0.00251   -0.00055
 44 Cu   -0.00682    0.01093   -0.02163
 45 Cu    0.01921    0.00477    0.00792
 46 Cu   -0.00366   -0.00652    0.01126
 47 Cu   -0.04109    0.02486    0.01041
 48 H     0.03158   -0.03486    0.02255
 49 H    -0.02284   -0.01816    0.04009
 50 H     0.03863    0.03698    0.01659
 51 H     0.04392   -0.09226   -0.01517
 52 H     0.01198    0.02000    0.01671
 53 H     0.04072   -0.00028    0.02158
 54 H    -0.02565    0.03598   -0.15648
 55 H     0.00379    0.05359    0.01611
 56 H    -0.04842    0.02835   -0.03195
 57 H     0.00596   -0.00206    0.00444
 58 H     0.02169   -0.01922    0.00132
 59 H     0.04187   -0.01582    0.02892
 60 H     0.04270    0.01073    0.02322
 61 H     0.00888    0.00263    0.00170
 62 H     0.01547   -0.01604   -0.00345
 63 H     0.05681   -0.03664    0.01764
 64 H    -0.05462    0.09556   -0.00226
 65 O     0.00936    0.06861   -0.00523
 66 O     0.04628    0.07208    0.01625
 67 O    -0.00713   -0.08842   -0.00184
 68 O    -0.02183   -0.08645   -0.02484
 69 O    -0.05724   -0.03511   -0.02711
 70 O    -0.10330   -0.00302   -0.07013
 71 O    -0.03991   -0.05226    0.13133
 72 O    -0.01468   -0.16085   -0.03558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181097    1.483457   14.183762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.467527    3.704741   14.187338    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751260    1.481895   14.189477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013116    3.710602   14.225234    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321547    4.445497   16.280997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040115    2.209022   16.293918    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757090    4.433634   16.393408    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470171    2.190726   16.267618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754753    5.922042   14.203549    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.038510    8.157032   14.190180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.317512    5.928256   14.192261    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604866    8.164121   14.186896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592311    6.688613   16.262888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329524    8.909268   16.286088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054536    6.685578   16.278011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315970    1.479825   14.184966    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608633    3.710782   14.198443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171568    4.442054   16.292232    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612005    2.215369   16.266414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170712    5.933168   14.171369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467926    8.134430   14.201887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755850    8.887629   16.265427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461273    6.674394   16.322743    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185888    8.890555   16.262675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273082    1.265655   20.040517    ( 0.0000,  0.0000,  0.0000)
  49 H      7.033785    2.130116   19.101756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863123    2.100750   21.003468    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958812    4.297443   19.999748    ( 0.0000,  0.0000,  0.0000)
  52 H      2.399615    5.189533   17.214653    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618213    3.605739   20.088403    ( 0.0000,  0.0000,  0.0000)
  54 H      1.055173    4.674930   19.021652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502772    1.328011   20.923464    ( 0.0000,  0.0000,  0.0000)
  56 H      4.276456    3.467630   20.320183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486073    5.935320   20.769531    ( 0.0000,  0.0000,  0.0000)
  58 H      6.807541    6.714958   20.983754    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801367    8.783899   20.056973    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000756    8.961937   19.046335    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645665    7.882043   20.454114    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970001    8.540920   18.983152    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724875    5.711088   20.441893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634788    7.310447   20.539317    ( 0.0000,  0.0000,  0.0000)
  65 O      7.436811    2.145487   20.000525    ( 0.0000,  0.0000,  0.0000)
  66 O      3.927790    4.250111   19.762440    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101416    8.758264   19.941866    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902265    2.177485   21.251578    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110870    6.811739   21.073536    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818770    8.799602   20.003826    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123604    4.487248   19.993883    ( 0.0000,  0.0000,  0.0000)
  72 O      5.186309    6.527962   20.827623    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:54:12  -3.27   +inf  -266.416461    3             
iter:   2  12:54:30  -4.63  -3.13  -266.412723    3             
iter:   3  12:54:47  -4.42  -3.21  -266.408847    3             
iter:   4  12:55:05  -4.81  -3.32  -266.409043    2             
iter:   5  12:55:23  -5.27  -3.27  -266.405820    3             
iter:   6  12:55:41  -5.13  -3.58  -266.405578    3             
iter:   7  12:55:59  -5.31  -3.73  -266.405349    3             
iter:   8  12:56:17  -6.17  -3.85  -266.405139    2             
iter:   9  12:56:34  -5.86  -3.93  -266.405018    2             
iter:  10  12:56:52  -6.44  -4.17  -266.405057    2             
iter:  11  12:57:10  -6.86  -4.33  -266.404995    2             
iter:  12  12:57:28  -6.93  -4.43  -266.405039    2             
iter:  13  12:57:46  -6.92  -4.39  -266.405003    2             
iter:  14  12:58:03  -7.13  -4.68  -266.404988    2             
iter:  15  12:58:21  -8.36  -4.87  -266.404989    2             

Converged after 15 iterations.

Dipole moment: (24.375994, 20.901027, -1.133335) |e|*Ang

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

Kinetic:       -607.409122
Potential:     +455.440100
External:        +0.000000
XC:            -125.130485
Entropy (-ST):   -0.539696
Local:          +10.964366
--------------------------
Free energy:   -266.674836
Extrapolated:  -266.404989

Fermi level: -3.25444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53489    0.23573
  0   295     -3.42236    0.21070
  0   296     -3.36431    0.18750
  0   297     -3.27575    0.13827

  1   294     -3.66778    0.24606
  1   295     -3.54517    0.23705
  1   296     -3.48007    0.22630
  1   297     -3.37095    0.19056


No gap

Forces in eV/Ang:
  0 Cu    0.01256   -0.00313    0.04008
  1 Cu    0.00246   -0.00713    0.04220
  2 Cu   -0.00812   -0.00314    0.03653
  3 Cu    0.00026    0.00604    0.04607
  4 Cu    0.03855    0.00492   -0.05718
  5 Cu    0.01728   -0.03040   -0.00321
  6 Cu   -0.01060    0.02978    0.06718
  7 Cu    0.00300   -0.00737   -0.03606
  8 Cu   -0.01014    0.00155   -0.01184
  9 Cu   -0.01020   -0.01268    0.01180
 10 Cu   -0.00939   -0.00483   -0.01016
 11 Cu   -0.01068    0.00355    0.00412
 12 Cu    0.00914   -0.01892   -0.00251
 13 Cu   -0.00283    0.00621   -0.01109
 14 Cu   -0.00320    0.01642    0.01096
 15 Cu   -0.00809    0.00651    0.01113
 16 Cu    0.00525   -0.00575    0.02276
 17 Cu    0.00674    0.00754    0.03812
 18 Cu    0.00008   -0.00360    0.05445
 19 Cu   -0.00496    0.01128    0.04392
 20 Cu    0.01453   -0.00165   -0.02822
 21 Cu    0.01899   -0.02269   -0.01476
 22 Cu   -0.02447   -0.01117   -0.08306
 23 Cu   -0.02629    0.00874   -0.01887
 24 Cu   -0.02245   -0.01469    0.00278
 25 Cu   -0.00725   -0.00403    0.00269
 26 Cu   -0.00296   -0.02271    0.00023
 27 Cu    0.00585   -0.02206    0.01730
 28 Cu   -0.01781    0.00774   -0.00064
 29 Cu   -0.01708   -0.01618    0.01740
 30 Cu   -0.00374    0.00511    0.05473
 31 Cu   -0.00218    0.00027    0.04334
 32 Cu    0.01603    0.00458   -0.04555
 33 Cu   -0.00301    0.00387   -0.07569
 34 Cu   -0.00906    0.00230    0.00438
 35 Cu    0.02394    0.00759    0.01884
 36 Cu   -0.03202   -0.00871   -0.00318
 37 Cu   -0.00525    0.01382    0.00243
 38 Cu   -0.00436   -0.00409    0.05369
 39 Cu   -0.00113    0.00696    0.05194
 40 Cu    0.01524    0.03393   -0.09724
 41 Cu    0.01285   -0.00571   -0.04110
 42 Cu    0.03697   -0.00221   -0.03282
 43 Cu    0.00985    0.00330    0.00280
 44 Cu   -0.01688    0.01470    0.00495
 45 Cu   -0.00098    0.00403    0.00501
 46 Cu    0.00135   -0.00037   -0.01155
 47 Cu   -0.01767    0.01390   -0.00155
 48 H    -0.09944    0.15768    0.02227
 49 H    -0.06641   -0.00997   -0.07350
 50 H     0.01338    0.00309    0.00796
 51 H    -0.00588   -0.01655   -0.00689
 52 H     0.04551    0.01881    0.05124
 53 H     0.07233    0.09143    0.00408
 54 H    -0.00980   -0.03035    0.20770
 55 H    -0.05414   -0.13365   -0.06749
 56 H    -0.00184    0.03465   -0.01015
 57 H     0.03286   -0.07555   -0.02456
 58 H    -0.12710   -0.01799   -0.02387
 59 H    -0.06379   -0.01053   -0.01174
 60 H    -0.01105   -0.00352    0.07139
 61 H    -0.03592   -0.04014    0.04507
 62 H     0.03673    0.02031    0.13413
 63 H     0.13649    0.16780    0.12782
 64 H     0.05747   -0.06801    0.04821
 65 O     0.22224   -0.18595    0.08696
 66 O     0.04512   -0.01040    0.04738
 67 O    -0.01008   -0.03017   -0.19698
 68 O     0.06415    0.14323    0.02155
 69 O     0.06960    0.05691    0.02328
 70 O     0.06967    0.00028   -0.09440
 71 O    -0.08678   -0.09615   -0.24995
 72 O    -0.22628   -0.19780   -0.16675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181800    1.483423   14.183843    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.468168    3.704892   14.187820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751771    1.481873   14.189015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014431    3.710529   14.223445    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322469    4.446429   16.282546    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041539    2.208536   16.294897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757516    4.434211   16.393269    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471207    2.192619   16.268023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754519    5.922546   14.202737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.039062    8.155477   14.189981    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.318167    5.926899   14.192434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604494    8.162720   14.187441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593535    6.688417   16.263065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.329736    8.910171   16.286515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054778    6.685308   16.277862    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316666    1.479314   14.185335    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608582    3.710032   14.197318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171610    4.441288   16.291067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612547    2.215001   16.267366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171718    5.933057   14.171312    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467558    8.134687   14.202721    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755419    8.887858   16.264499    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462407    6.673259   16.321077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187680    8.890257   16.261835    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269780    1.268001   20.038677    ( 0.0000,  0.0000,  0.0000)
  49 H      7.036718    2.131120   19.094029    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863137    2.098156   20.997452    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958867    4.302301   20.005424    ( 0.0000,  0.0000,  0.0000)
  52 H      2.403259    5.188759   17.216708    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615859    3.607017   20.087330    ( 0.0000,  0.0000,  0.0000)
  54 H      1.055385    4.674414   19.023659    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501944    1.328093   20.919318    ( 0.0000,  0.0000,  0.0000)
  56 H      4.276896    3.467779   20.326816    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487171    5.936768   20.767455    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808297    6.718256   20.983029    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800502    8.787085   20.055168    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997167    8.961888   19.043580    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645854    7.884794   20.454690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969924    8.545272   18.983524    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724536    5.715097   20.447817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636864    7.311702   20.538610    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434052    2.144674   19.996391    ( 0.0000,  0.0000,  0.0000)
  66 O      3.927008    4.247669   19.765636    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101266    8.762792   19.940973    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904143    2.176954   21.251795    ( 0.0000,  0.0000,  0.0000)
  69 O      0.113314    6.813899   21.073804    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819330    8.801702   20.001854    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123257    4.485961   19.992648    ( 0.0000,  0.0000,  0.0000)
  72 O      5.186740    6.530885   20.828326    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:58:52  -4.15   +inf  -266.409256    3             
iter:   2  12:59:10  -5.13  -3.40  -266.408232    3             
iter:   3  12:59:28  -5.81  -3.50  -266.407291    2             
iter:   4  12:59:46  -5.14  -3.64  -266.406711    3             
iter:   5  13:00:04  -5.98  -3.81  -266.406385    3             
iter:   6  13:00:21  -5.95  -3.94  -266.406364    2             
iter:   7  13:00:39  -6.13  -4.18  -266.406442    2             
iter:   8  13:00:57  -6.62  -4.21  -266.406365    2             
iter:   9  13:01:15  -6.35  -4.33  -266.406297    2             
iter:  10  13:01:33  -7.83  -4.59  -266.406295    2             

Converged after 10 iterations.

Dipole moment: (24.190481, 20.548444, -1.134252) |e|*Ang

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

Kinetic:       -607.308178
Potential:     +455.376820
External:        +0.000000
XC:            -125.170478
Entropy (-ST):   -0.539616
Local:          +10.965349
--------------------------
Free energy:   -266.676103
Extrapolated:  -266.406295

Fermi level: -3.25494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53536    0.23573
  0   295     -3.42299    0.21074
  0   296     -3.36451    0.18737
  0   297     -3.27633    0.13832

  1   294     -3.66840    0.24606
  1   295     -3.54561    0.23704
  1   296     -3.48062    0.22631
  1   297     -3.37147    0.19058


No gap

Forces in eV/Ang:
  0 Cu    0.01248   -0.00315    0.04022
  1 Cu    0.00245   -0.00748    0.04276
  2 Cu   -0.00831   -0.00316    0.03669
  3 Cu    0.00003    0.00568    0.04630
  4 Cu    0.03755    0.00396   -0.05726
  5 Cu    0.01739   -0.03109   -0.00187
  6 Cu   -0.01015    0.02642    0.06522
  7 Cu    0.00422   -0.00807   -0.03323
  8 Cu   -0.01317    0.00101   -0.01128
  9 Cu   -0.00892   -0.01529    0.00652
 10 Cu   -0.00628   -0.00448   -0.00566
 11 Cu   -0.01571    0.00145    0.02034
 12 Cu    0.00695   -0.02765   -0.00789
 13 Cu   -0.00641    0.01317   -0.01561
 14 Cu    0.00454    0.01091    0.00752
 15 Cu   -0.00986   -0.00332    0.01277
 16 Cu    0.00531   -0.00562    0.02283
 17 Cu    0.00684    0.00811    0.03792
 18 Cu   -0.00011   -0.00355    0.05422
 19 Cu   -0.00486    0.01179    0.04381
 20 Cu    0.01547   -0.00199   -0.02730
 21 Cu    0.01955   -0.02160   -0.01634
 22 Cu   -0.02364   -0.01021   -0.08322
 23 Cu   -0.01916    0.00362   -0.01786
 24 Cu   -0.02391   -0.00552    0.00503
 25 Cu   -0.00865    0.00013    0.00444
 26 Cu   -0.00145   -0.01516   -0.00220
 27 Cu    0.00122   -0.02003    0.02030
 28 Cu   -0.01566    0.00038    0.00057
 29 Cu   -0.01260   -0.01232    0.01901
 30 Cu   -0.00347    0.00498    0.05516
 31 Cu   -0.00193   -0.00024    0.04371
 32 Cu    0.01623    0.00333   -0.04161
 33 Cu   -0.00128    0.00263   -0.07488
 34 Cu   -0.01142    0.00063    0.00315
 35 Cu    0.02623    0.00835    0.02757
 36 Cu   -0.02258   -0.00032    0.01168
 37 Cu   -0.00313    0.01617   -0.00049
 38 Cu   -0.00426   -0.00413    0.05342
 39 Cu   -0.00135    0.00733    0.05144
 40 Cu    0.01483    0.03545   -0.09549
 41 Cu    0.01201   -0.00326   -0.04060
 42 Cu    0.03668   -0.00350   -0.03355
 43 Cu    0.00317    0.00111    0.00046
 44 Cu   -0.01277    0.01458   -0.00628
 45 Cu    0.00738    0.00536    0.00856
 46 Cu   -0.00183   -0.00336    0.00221
 47 Cu   -0.02710    0.01959    0.00613
 48 H    -0.05689    0.09156    0.02150
 49 H    -0.04930   -0.01057   -0.04000
 50 H     0.02377    0.01221    0.00589
 51 H     0.01074   -0.04101   -0.00633
 52 H     0.03389    0.01902    0.03865
 53 H     0.05938    0.05978    0.01161
 54 H    -0.01456   -0.00618    0.07882
 55 H    -0.03312   -0.06583   -0.04030
 56 H    -0.01889    0.03253   -0.01566
 57 H     0.02345   -0.04835   -0.01551
 58 H    -0.07302   -0.01686   -0.01563
 59 H    -0.02607   -0.01066    0.00139
 60 H     0.00505    0.00120    0.05132
 61 H    -0.01777   -0.02193    0.02820
 62 H     0.02958    0.00888    0.08493
 63 H     0.10973    0.09790    0.09183
 64 H     0.02034   -0.00765    0.02976
 65 O     0.13114   -0.08353    0.05383
 66 O     0.04491    0.00536    0.02662
 67 O    -0.00649   -0.06198   -0.11998
 68 O     0.03559    0.05018    0.01889
 69 O     0.01994    0.01277    0.00588
 70 O     0.00981   -0.00864   -0.08153
 71 O    -0.06489   -0.08048   -0.09562
 72 O    -0.13770   -0.18060   -0.11405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176854    1.483269   14.182369    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464077    3.702662   14.186977    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748272    1.481325   14.190539    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006847    3.711079   14.233782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320313    4.439075   16.275148    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034292    2.211522   16.288602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757205    4.432049   16.395076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465087    2.183260   16.267750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.753126    5.920615   14.204951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033551    8.161765   14.191705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313835    5.932980   14.192408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.605453    8.167175   14.184906    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588365    6.686781   16.265023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326746    8.905845   16.284733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.052508    6.684951   16.281085    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312106    1.481678   14.183933    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611715    3.714449   14.205691    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171418    4.444910   16.300128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609807    2.218061   16.263050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167490    5.933431   14.172997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467415    8.134330   14.199187    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.757487    8.887046   16.269756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457903    6.677058   16.331903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176402    8.892741   16.266530    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275948    1.268812   20.048041    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020298    2.126115   19.118780    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863202    2.111936   21.016754    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960851    4.274540   19.983399    ( 0.0000,  0.0000,  0.0000)
  52 H      2.400092    5.197099   17.215129    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629002    3.607031   20.092494    ( 0.0000,  0.0000,  0.0000)
  54 H      1.050953    4.674994   19.020280    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503067    1.323171   20.927808    ( 0.0000,  0.0000,  0.0000)
  56 H      4.275801    3.467206   20.301468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.484783    5.926392   20.773218    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795057    6.702123   20.983602    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798350    8.775510   20.061705    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012583    8.964956   19.053738    ( 0.0000,  0.0000,  0.0000)
  61 H      0.643425    7.871675   20.454006    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974212    8.529734   18.989151    ( 0.0000,  0.0000,  0.0000)
  63 H      4.732233    5.700805   20.431327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630298    7.302418   20.545539    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458456    2.138834   20.018303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.936257    4.261369   19.758831    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101397    8.741042   19.934315    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899648    2.180445   21.247699    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109955    6.807052   21.072609    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819461    8.792307   20.004853    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118003    4.483992   19.988149    ( 0.0000,  0.0000,  0.0000)
  72 O      5.173510    6.511469   20.815258    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:04  -2.79   +inf  -266.507459    4             
iter:   2  13:02:21  -3.46  -2.61  -266.467144    3             
iter:   3  13:02:39  -4.16  -2.71  -266.410714    3             
iter:   4  13:02:57  -4.55  -2.97  -266.401215    3             
iter:   5  13:03:15  -4.31  -3.16  -266.397497    3             
iter:   6  13:03:33  -4.75  -3.23  -266.395309    3             
iter:   7  13:03:51  -4.58  -3.39  -266.395248    3             
iter:   8  13:04:08  -5.67  -3.60  -266.394619    3             
iter:   9  13:04:26  -5.13  -3.71  -266.393774    3             
iter:  10  13:04:44  -6.34  -3.98  -266.393616    2             
iter:  11  13:05:02  -6.13  -4.15  -266.393579    3             
iter:  12  13:05:20  -6.13  -4.03  -266.393545    2             
iter:  13  13:05:38  -6.90  -4.31  -266.393533    2             
iter:  14  13:05:56  -6.96  -4.31  -266.393550    2             
iter:  15  13:06:13  -7.27  -4.68  -266.393530    2             
iter:  16  13:06:31  -8.08  -4.81  -266.393531    2             

Converged after 16 iterations.

Dipole moment: (24.690910, 21.927256, -1.119272) |e|*Ang

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

Kinetic:       -606.402075
Potential:     +454.771166
External:        +0.000000
XC:            -125.452018
Entropy (-ST):   -0.539565
Local:          +10.959178
--------------------------
Free energy:   -266.663314
Extrapolated:  -266.393531

Fermi level: -3.24364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52407    0.23573
  0   295     -3.41167    0.21073
  0   296     -3.35415    0.18780
  0   297     -3.26427    0.13784

  1   294     -3.65757    0.24608
  1   295     -3.53408    0.23702
  1   296     -3.46941    0.22633
  1   297     -3.36008    0.19053


No gap

Forces in eV/Ang:
  0 Cu    0.01263   -0.00216    0.03886
  1 Cu    0.00267   -0.00821    0.04294
  2 Cu   -0.00795   -0.00221    0.03449
  3 Cu    0.00040    0.00458    0.04549
  4 Cu    0.04335    0.00609   -0.04841
  5 Cu    0.01596   -0.02795   -0.00548
  6 Cu   -0.01121    0.03948    0.08684
  7 Cu    0.00037   -0.00490   -0.03848
  8 Cu    0.00042   -0.00099   -0.00810
  9 Cu   -0.00567   -0.00090    0.02836
 10 Cu   -0.01671   -0.00454   -0.02079
 11 Cu    0.01464    0.00958   -0.06541
 12 Cu    0.01142    0.02211    0.03532
 13 Cu    0.01360   -0.02952    0.02171
 14 Cu   -0.02864    0.02597    0.01863
 15 Cu   -0.00261    0.04126    0.01410
 16 Cu    0.00528   -0.00671    0.02398
 17 Cu    0.00648    0.00848    0.03734
 18 Cu    0.00040   -0.00447    0.05478
 19 Cu   -0.00474    0.01224    0.04331
 20 Cu    0.00958    0.00272   -0.02407
 21 Cu    0.01869   -0.02887   -0.00345
 22 Cu   -0.02870   -0.01475   -0.07130
 23 Cu   -0.03916    0.02510   -0.01213
 24 Cu   -0.00363   -0.04348   -0.00385
 25 Cu   -0.00172   -0.01972    0.00091
 26 Cu   -0.01867   -0.04002    0.01594
 27 Cu    0.01156   -0.01679    0.00749
 28 Cu   -0.01935    0.03615    0.00336
 29 Cu   -0.02264   -0.02239    0.00707
 30 Cu   -0.00384    0.00622    0.05342
 31 Cu   -0.00251   -0.00080    0.04348
 32 Cu    0.01101    0.00809   -0.05331
 33 Cu   -0.01140    0.00631   -0.07197
 34 Cu    0.00352    0.00529    0.00590
 35 Cu   -0.00502   -0.00204   -0.03475
 36 Cu   -0.02950   -0.02596   -0.02344
 37 Cu   -0.01263   -0.00735    0.02950
 38 Cu   -0.00458   -0.00487    0.05354
 39 Cu   -0.00101    0.00806    0.05095
 40 Cu    0.01422    0.03137   -0.09827
 41 Cu    0.01547   -0.00844   -0.03954
 42 Cu    0.03474   -0.00169   -0.02461
 43 Cu    0.02652    0.01264    0.00801
 44 Cu   -0.02892    0.01432    0.05050
 45 Cu   -0.03533    0.00106   -0.00630
 46 Cu    0.00820    0.02109   -0.05773
 47 Cu    0.02116   -0.00599   -0.02419
 48 H     0.17239   -0.29158    0.02038
 49 H     0.25207   -0.02060    0.52817
 50 H     0.06959   -0.06035   -0.00732
 51 H     0.06291    0.10215   -0.04646
 52 H     0.04979   -0.00333    0.07118
 53 H    -0.11039   -0.20731   -0.01023
 54 H    -0.04648   -0.03509    0.06456
 55 H     0.03616   -0.04920   -0.04687
 56 H     0.10473    0.00977    0.02931
 57 H     0.01575    0.01820   -0.00659
 58 H     0.22248    0.03978   -0.00266
 59 H     0.04770   -0.00736   -0.09592
 60 H    -0.05263    0.00256   -0.01878
 61 H    -0.03173   -0.06301    0.00313
 62 H    -0.05411   -0.13660   -0.48975
 63 H    -0.19455   -0.19144   -0.09249
 64 H    -0.04930   -0.05020   -0.03942
 65 O    -0.43922    0.29964   -0.57311
 66 O    -0.16971   -0.18032    0.03604
 67 O     0.12656    0.13683    0.46279
 68 O    -0.06760    0.08655    0.02453
 69 O    -0.35127   -0.11216    0.01119
 70 O    -0.02104   -0.01885    0.08541
 71 O     0.19501    0.22080   -0.07342
 72 O     0.32023    0.22884    0.24224

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 O    H  |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu        |  
 |    |   HCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180257    1.483375   14.183383    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.466891    3.704196   14.187557    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750679    1.481702   14.189491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012064    3.710701   14.226671    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321796    4.444133   16.280237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039277    2.209468   16.292932    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.757419    4.433536   16.393833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469296    2.189698   16.267938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.754084    5.921944   14.203428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.037342    8.157439   14.190520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.316815    5.928797   14.192426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604793    8.164111   14.186650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591921    6.687906   16.263676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.328802    8.908821   16.285959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.054069    6.685196   16.278868    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315243    1.480052   14.184898    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609560    3.711411   14.199932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171550    4.442418   16.293895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611692    2.215956   16.266019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170398    5.933174   14.171838    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.467514    8.134576   14.201618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.756065    8.887604   16.266140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461001    6.674444   16.324456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184160    8.891032   16.263301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271705    1.268254   20.041600    ( 0.0000,  0.0000,  0.0000)
  49 H      7.031593    2.129558   19.101755    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863157    2.102457   21.003476    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959486    4.293636   19.998549    ( 0.0000,  0.0000,  0.0000)
  52 H      2.402271    5.191362   17.216215    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619961    3.607021   20.088942    ( 0.0000,  0.0000,  0.0000)
  54 H      1.054002    4.674595   19.022604    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502294    1.326557   20.921968    ( 0.0000,  0.0000,  0.0000)
  56 H      4.276554    3.467600   20.318904    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486425    5.933530   20.769253    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804165    6.713221   20.983207    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799830    8.783472   20.057208    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001979    8.962846   19.046751    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645096    7.880699   20.454477    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971262    8.540422   18.985280    ( 0.0000,  0.0000,  0.0000)
  63 H      4.726938    5.710636   20.442670    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634814    7.308804   20.540772    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441669    2.142851   20.003230    ( 0.0000,  0.0000,  0.0000)
  66 O      3.929895    4.251945   19.763512    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101307    8.756003   19.938895    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902740    2.178044   21.250516    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112266    6.811762   21.073431    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819371    8.798769   20.002790    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121617    4.485346   19.991244    ( 0.0000,  0.0000,  0.0000)
  72 O      5.182611    6.524825   20.824247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:07:02  -3.12   +inf  -266.457793    3             
iter:   2  13:07:20  -3.88  -2.81  -266.437975    3             
iter:   3  13:07:38  -4.67  -2.92  -266.417622    3             
iter:   4  13:07:56  -4.56  -3.16  -266.413315    3             
iter:   5  13:08:13  -4.76  -3.32  -266.411163    3             
iter:   6  13:08:31  -5.09  -3.48  -266.410770    3             
iter:   7  13:08:49  -4.91  -3.62  -266.410637    3             
iter:   8  13:09:07  -5.88  -3.77  -266.410045    2             
iter:   9  13:09:25  -5.53  -3.87  -266.409909    3             
iter:  10  13:09:42  -6.46  -4.12  -266.409828    2             
iter:  11  13:10:00  -6.32  -4.16  -266.409913    3             
iter:  12  13:10:18  -6.61  -4.26  -266.409841    2             
iter:  13  13:10:36  -7.21  -4.52  -266.409830    2             
iter:  14  13:10:53  -7.43  -4.68  -266.409813    2             

Converged after 14 iterations.

Dipole moment: (24.363125, 21.011414, -1.129782) |e|*Ang

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

Kinetic:       -606.940307
Potential:     +455.110146
External:        +0.000000
XC:            -125.270574
Entropy (-ST):   -0.539607
Local:          +10.960724
--------------------------
Free energy:   -266.679617
Extrapolated:  -266.409813

Fermi level: -3.25189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.53231    0.23573
  0   295     -3.41991    0.21074
  0   296     -3.36174    0.18750
  0   297     -3.27306    0.13818

  1   294     -3.66548    0.24607
  1   295     -3.54251    0.23704
  1   296     -3.47759    0.22631
  1   297     -3.36839    0.19056


No gap

Forces in eV/Ang:
  0 Cu    0.01228   -0.00301    0.03931
  1 Cu    0.00225   -0.00836    0.04352
  2 Cu   -0.00791   -0.00312    0.03521
  3 Cu    0.00017    0.00456    0.04592
  4 Cu    0.04016    0.00441   -0.05535
  5 Cu    0.01713   -0.02966   -0.00423
  6 Cu   -0.01071    0.03041    0.07160
  7 Cu    0.00324   -0.00628   -0.03615
  8 Cu   -0.00805    0.00024   -0.01133
  9 Cu   -0.00777   -0.00994    0.01330
 10 Cu   -0.00942   -0.00478   -0.01209
 11 Cu   -0.00516    0.00459   -0.00921
 12 Cu    0.00864   -0.01187    0.00597
 13 Cu    0.00131   -0.00016   -0.00168
 14 Cu   -0.00574    0.01675    0.00895
 15 Cu   -0.00691    0.01242    0.01332
 16 Cu    0.00535   -0.00590    0.02377
 17 Cu    0.00699    0.00901    0.03682
 18 Cu   -0.00021   -0.00372    0.05425
 19 Cu   -0.00501    0.01278    0.04314
 20 Cu    0.01336   -0.00061   -0.02761
 21 Cu    0.01979   -0.02455   -0.01282
 22 Cu   -0.02608   -0.01241   -0.07999
 23 Cu   -0.02617    0.01115   -0.01547
 24 Cu   -0.01792   -0.01902    0.00189
 25 Cu   -0.00581   -0.00710    0.00315
 26 Cu   -0.00580   -0.02419    0.00435
 27 Cu    0.00431   -0.01909    0.01070
 28 Cu   -0.01661    0.01255    0.00183
 29 Cu   -0.01638   -0.01556    0.01235
 30 Cu   -0.00360    0.00503    0.05421
 31 Cu   -0.00185   -0.00106    0.04393
 32 Cu    0.01412    0.00556   -0.04647
 33 Cu   -0.00499    0.00353   -0.07448
 34 Cu   -0.00569    0.00209    0.00123
 35 Cu    0.01650    0.00478    0.00543
 36 Cu   -0.02533   -0.00971   -0.00056
 37 Cu   -0.00593    0.00882    0.01350
 38 Cu   -0.00415   -0.00416    0.05295
 39 Cu   -0.00129    0.00825    0.05027
 40 Cu    0.01489    0.03453   -0.09721
 41 Cu    0.01312   -0.00479   -0.04126
 42 Cu    0.03642   -0.00310   -0.03131
 43 Cu    0.01199    0.00499    0.00398
 44 Cu   -0.01809    0.01346    0.01359
 45 Cu   -0.00666    0.00358    0.00151
 46 Cu    0.00388    0.00189   -0.02271
 47 Cu   -0.00968    0.01220   -0.00701
 48 H     0.01466   -0.02205    0.02302
 49 H     0.03798   -0.01591    0.14200
 50 H     0.03994   -0.00889    0.00461
 51 H     0.01850   -0.00151   -0.02079
 52 H     0.03825    0.01245    0.04970
 53 H     0.00910   -0.02193    0.00389
 54 H    -0.02524   -0.01634    0.07542
 55 H    -0.01273   -0.06169   -0.04078
 56 H     0.01859    0.02323   -0.00310
 57 H     0.02050   -0.02842   -0.01195
 58 H     0.02134   -0.00130   -0.01108
 59 H    -0.00393   -0.01216   -0.02741
 60 H    -0.00922    0.00187    0.03022
 61 H    -0.02213   -0.03622    0.01888
 62 H     0.00420   -0.03748   -0.08596
 63 H     0.01563    0.00866    0.03186
 64 H    -0.00457   -0.02177    0.00830
 65 O    -0.03144    0.00858   -0.13630
 66 O    -0.01374   -0.06979    0.01655
 67 O     0.03794   -0.01149    0.03431
 68 O     0.01216    0.06898    0.02633
 69 O    -0.08516   -0.02193    0.01691
 70 O     0.01694   -0.00719   -0.03452
 71 O     0.00786   -0.00270   -0.09579
 72 O    -0.00179   -0.05749   -0.01163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177220    1.483805   14.182074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463733    3.702841   14.188353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747978    1.481443   14.189398    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007602    3.711688   14.230306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320010    4.440603   16.277555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035493    2.210775   16.290905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.755396    4.433639   16.396123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464971    2.187344   16.269417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.750639    5.922652   14.203129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.033393    8.158799   14.191648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314052    5.931222   14.192684    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604712    8.164358   14.186109    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589349    6.685890   16.265414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325290    8.908679   16.286175    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.050133    6.684133   16.281587    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312408    1.481636   14.184761    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.611286    3.713874   14.203661    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166942    4.442560   16.296351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608635    2.218119   16.265893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169609    5.934279   14.173303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.465842    8.135717   14.202096    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755422    8.887762   16.268975    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458895    6.674299   16.329406    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178530    8.893125   16.265110    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274881    1.265898   20.048931    ( 0.0000,  0.0000,  0.0000)
  49 H      7.026426    2.126352   19.126472    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866359    2.109045   21.012336    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959132    4.279916   19.982679    ( 0.0000,  0.0000,  0.0000)
  52 H      2.412138    5.194072   17.227509    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627256    3.605174   20.090367    ( 0.0000,  0.0000,  0.0000)
  54 H      1.048697    4.673908   19.019244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503461    1.322554   20.922794    ( 0.0000,  0.0000,  0.0000)
  56 H      4.278727    3.459718   20.309256    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486722    5.924655   20.770958    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795080    6.704240   20.982170    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801997    8.779131   20.057909    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010448    8.965727   19.052427    ( 0.0000,  0.0000,  0.0000)
  61 H      0.643040    7.872077   20.454992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974209    8.530005   18.977745    ( 0.0000,  0.0000,  0.0000)
  63 H      4.728256    5.704306   20.434554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633487    7.301193   20.545103    ( 0.0000,  0.0000,  0.0000)
  65 O      7.450835    2.138994   20.005367    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933305    4.249210   19.760242    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105284    8.743138   19.941093    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899855    2.181946   21.245695    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108370    6.807371   21.075406    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819386    8.795153   20.007712    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120014    4.482345   19.986425    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174210    6.513884   20.816232    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:11:24  -3.27   +inf  -266.447912    4             
iter:   2  13:11:42  -3.97  -2.85  -266.430781    3             
iter:   3  13:12:00  -4.64  -2.96  -266.413917    3             
iter:   4  13:12:18  -4.49  -3.17  -266.408387    3             
iter:   5  13:12:36  -4.77  -3.37  -266.406042    2             
iter:   6  13:12:53  -5.35  -3.47  -266.405356    2             
iter:   7  13:13:11  -4.95  -3.65  -266.405965    3             
iter:   8  13:13:29  -6.00  -3.73  -266.405253    2             
iter:   9  13:13:47  -5.67  -3.85  -266.404840    2             
iter:  10  13:14:05  -6.70  -4.17  -266.404781    2             
iter:  11  13:14:23  -6.25  -4.31  -266.404758    2             
iter:  12  13:14:40  -6.87  -4.25  -266.404762    2             
iter:  13  13:14:58  -7.37  -4.52  -266.404759    2             
iter:  14  13:15:16  -7.49  -4.63  -266.404765    2             

Converged after 14 iterations.

Dipole moment: (24.713950, 21.464278, -1.119272) |e|*Ang

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

Kinetic:       -606.972624
Potential:     +455.194961
External:        +0.000000
XC:            -125.314781
Entropy (-ST):   -0.539654
Local:          +10.957507
--------------------------
Free energy:   -266.674592
Extrapolated:  -266.404765

Fermi level: -3.24326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52359    0.23571
  0   295     -3.41153    0.21081
  0   296     -3.35353    0.18769
  0   297     -3.26395    0.13789

  1   294     -3.65792    0.24611
  1   295     -3.53346    0.23699
  1   296     -3.46917    0.22636
  1   297     -3.35966    0.19051


No gap

Forces in eV/Ang:
  0 Cu    0.01265   -0.00315    0.04107
  1 Cu    0.00279   -0.00752    0.04352
  2 Cu   -0.00827   -0.00314    0.03696
  3 Cu    0.00008    0.00558    0.04707
  4 Cu    0.03988    0.00726   -0.04982
  5 Cu    0.01545   -0.03058   -0.00447
  6 Cu   -0.01074    0.03717    0.08405
  7 Cu    0.00196   -0.00727   -0.03428
  8 Cu   -0.00572   -0.00370   -0.00123
  9 Cu    0.00059    0.00035    0.01728
 10 Cu   -0.01232   -0.00349   -0.00807
 11 Cu    0.00636    0.00836   -0.03572
 12 Cu    0.00098    0.01333    0.02481
 13 Cu    0.00048   -0.01194    0.00982
 14 Cu   -0.01777    0.01687    0.01343
 15 Cu   -0.00124    0.02275    0.00755
 16 Cu    0.00514   -0.00563    0.02416
 17 Cu    0.00662    0.00810    0.03866
 18 Cu    0.00028   -0.00343    0.05541
 19 Cu   -0.00466    0.01157    0.04473
 20 Cu    0.01027    0.00117   -0.02297
 21 Cu    0.01831   -0.02588   -0.00657
 22 Cu   -0.02664   -0.01195   -0.07047
 23 Cu   -0.02142    0.01061   -0.00790
 24 Cu   -0.00355   -0.02632    0.00108
 25 Cu   -0.00515   -0.01387    0.00428
 26 Cu   -0.02032   -0.02341    0.01358
 27 Cu   -0.00002   -0.00765    0.00704
 28 Cu   -0.01230    0.01073   -0.00228
 29 Cu   -0.00656   -0.01474    0.00395
 30 Cu   -0.00354    0.00515    0.05519
 31 Cu   -0.00228   -0.00035    0.04428
 32 Cu    0.01060    0.00498   -0.04694
 33 Cu   -0.00851    0.00692   -0.07313
 34 Cu    0.00147   -0.00143    0.00282
 35 Cu   -0.00710   -0.00078   -0.02516
 36 Cu    0.03500    0.01598    0.02875
 37 Cu   -0.00764   -0.00812    0.01729
 38 Cu   -0.00436   -0.00403    0.05448
 39 Cu   -0.00121    0.00730    0.05272
 40 Cu    0.01514    0.03207   -0.09514
 41 Cu    0.01166   -0.00492   -0.03920
 42 Cu    0.03323   -0.00367   -0.02745
 43 Cu    0.01053    0.00536    0.00392
 44 Cu   -0.02067    0.00997    0.02768
 45 Cu   -0.02332    0.00101   -0.00180
 46 Cu   -0.00166    0.00141   -0.02943
 47 Cu    0.00314   -0.00587   -0.01250
 48 H     0.06188   -0.12344   -0.01578
 49 H    -0.21210   -0.05090   -0.43313
 50 H    -0.07060   -0.02658    0.02590
 51 H     0.04569    0.02475   -0.00603
 52 H    -0.00151   -0.00097    0.00668
 53 H    -0.07706   -0.14523   -0.01138
 54 H    -0.04237   -0.02650    0.04965
 55 H     0.05260    0.03895   -0.01056
 56 H     0.01912    0.03353    0.01330
 57 H    -0.06382    0.15947    0.04733
 58 H     0.19537    0.01764    0.00099
 59 H    -0.09206   -0.01809   -0.03527
 60 H    -0.04541   -0.01811    0.11449
 61 H    -0.02564   -0.06340    0.01632
 62 H     0.04842    0.03905    0.29371
 63 H    -0.16193   -0.20351   -0.08653
 64 H    -0.12826    0.08414   -0.06631
 65 O     0.19147    0.14474    0.49331
 66 O    -0.05669   -0.05178    0.02648
 67 O    -0.03836   -0.00928   -0.35677
 68 O     0.06690   -0.05564   -0.02324
 69 O    -0.23514   -0.25492   -0.07223
 70 O     0.13470    0.01742   -0.12053
 71 O     0.13325    0.17567   -0.04693
 72 O     0.35676    0.06996    0.25523

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 O    H  |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu   H    |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179296    1.483511   14.182969    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465892    3.703768   14.187809    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749825    1.481620   14.189462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010653    3.711013   14.227821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321231    4.443017   16.279389    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038080    2.209881   16.292291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.756779    4.433569   16.394557    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467928    2.188954   16.268406    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.752995    5.922168   14.203334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.036094    8.157869   14.190876    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315941    5.929564   14.192507    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.604767    8.164189   14.186479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591108    6.687268   16.264226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.327692    8.908776   16.286027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.052825    6.684860   16.279728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314346    1.480552   14.184854    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610106    3.712190   14.201111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170093    4.442463   16.294672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610725    2.216640   16.265979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170149    5.933523   14.172301    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.466985    8.134937   14.201769    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755862    8.887654   16.267036    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460335    6.674398   16.326021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182379    8.891694   16.263873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272709    1.267509   20.043918    ( 0.0000,  0.0000,  0.0000)
  49 H      7.029959    2.128544   19.109571    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864170    2.104540   21.006278    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959374    4.289297   19.993530    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405391    5.192219   17.219787    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622268    3.606437   20.089392    ( 0.0000,  0.0000,  0.0000)
  54 H      1.052324    4.674378   19.021541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502663    1.325291   20.922229    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277241    3.465107   20.315853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486519    5.930723   20.769793    ( 0.0000,  0.0000,  0.0000)
  58 H      6.801292    6.710380   20.982880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800516    8.782099   20.057430    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004657    8.963757   19.048546    ( 0.0000,  0.0000,  0.0000)
  61 H      0.644446    7.877972   20.454640    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972194    8.537128   18.982897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.727355    5.708634   20.440103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634395    7.306397   20.542142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444568    2.141631   20.003906    ( 0.0000,  0.0000,  0.0000)
  66 O      3.930973    4.251080   19.762478    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102565    8.751935   19.939590    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901828    2.179278   21.248992    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111034    6.810373   21.074055    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819376    8.797626   20.004347    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121110    4.484397   19.989720    ( 0.0000,  0.0000,  0.0000)
  72 O      5.179954    6.521365   20.821712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:47  -3.58   +inf  -266.432292    3             
iter:   2  13:16:05  -4.29  -3.02  -266.423953    3             
iter:   3  13:16:23  -5.01  -3.12  -266.415356    3             
iter:   4  13:16:41  -4.71  -3.37  -266.412853    3             
iter:   5  13:16:58  -5.19  -3.53  -266.411843    3             
iter:   6  13:17:16  -5.37  -3.68  -266.411554    3             
iter:   7  13:17:34  -5.37  -3.86  -266.411563    3             
iter:   8  13:17:52  -6.04  -3.92  -266.411239    2             
iter:   9  13:18:10  -5.79  -4.05  -266.411215    2             
iter:  10  13:18:27  -6.95  -4.32  -266.411146    2             
iter:  11  13:18:45  -6.89  -4.39  -266.411184    2             
iter:  12  13:19:03  -6.92  -4.46  -266.411161    2             
iter:  13  13:19:21  -7.41  -4.67  -266.411167    2             

Converged after 13 iterations.

Dipole moment: (24.474543, 21.165439, -1.127324) |e|*Ang

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

Kinetic:       -606.943808
Potential:     +455.128795
External:        +0.000000
XC:            -125.286125
Entropy (-ST):   -0.539596
Local:          +10.959769
--------------------------
Free energy:   -266.680965
Extrapolated:  -266.411167

Fermi level: -3.24956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52992    0.23572
  0   295     -3.41767    0.21076
  0   296     -3.35949    0.18753
  0   297     -3.27061    0.13811

  1   294     -3.66351    0.24608
  1   295     -3.54006    0.23702
  1   296     -3.47528    0.22632
  1   297     -3.36610    0.19058


No gap

Forces in eV/Ang:
  0 Cu    0.01243   -0.00258    0.04002
  1 Cu    0.00247   -0.00774    0.04398
  2 Cu   -0.00799   -0.00266    0.03588
  3 Cu    0.00026    0.00519    0.04666
  4 Cu    0.04033    0.00556   -0.05245
  5 Cu    0.01663   -0.02922   -0.00355
  6 Cu   -0.01087    0.03281    0.07630
  7 Cu    0.00295   -0.00585   -0.03467
  8 Cu   -0.00728   -0.00015   -0.00694
  9 Cu   -0.00528   -0.00632    0.01612
 10 Cu   -0.01010   -0.00346   -0.00966
 11 Cu   -0.00165    0.00517   -0.01626
 12 Cu    0.00704   -0.00378    0.01138
 13 Cu   -0.00062   -0.00374    0.00094
 14 Cu   -0.00979    0.01579    0.01190
 15 Cu   -0.00496    0.01609    0.01345
 16 Cu    0.00526   -0.00637    0.02472
 17 Cu    0.00690    0.00839    0.03806
 18 Cu    0.00008   -0.00420    0.05538
 19 Cu   -0.00496    0.01208    0.04412
 20 Cu    0.01236   -0.00042   -0.02504
 21 Cu    0.01932   -0.02559   -0.00979
 22 Cu   -0.02637   -0.01282   -0.07608
 23 Cu   -0.02471    0.00958   -0.01241
 24 Cu   -0.01306   -0.02066    0.00183
 25 Cu   -0.00554   -0.00974    0.00367
 26 Cu   -0.01060   -0.02340    0.00690
 27 Cu    0.00461   -0.01579    0.01404
 28 Cu   -0.01462    0.01139    0.00195
 29 Cu   -0.01343   -0.01593    0.01218
 30 Cu   -0.00365    0.00577    0.05481
 31 Cu   -0.00214   -0.00046    0.04451
 32 Cu    0.01284    0.00599   -0.04580
 33 Cu   -0.00625    0.00488   -0.07315
 34 Cu   -0.00385    0.00165    0.00334
 35 Cu    0.00906    0.00288   -0.00212
 36 Cu   -0.00708   -0.00257    0.00939
 37 Cu   -0.00535    0.00344    0.01338
 38 Cu   -0.00432   -0.00466    0.05428
 39 Cu   -0.00121    0.00767    0.05149
 40 Cu    0.01482    0.03334   -0.09567
 41 Cu    0.01276   -0.00522   -0.03962
 42 Cu    0.03547   -0.00384   -0.02921
 43 Cu    0.01141    0.00367    0.00526
 44 Cu   -0.01884    0.01243    0.01713
 45 Cu   -0.01233    0.00400    0.00309
 46 Cu    0.00129    0.00418   -0.02094
 47 Cu   -0.00584    0.00597   -0.00405
 48 H     0.02747   -0.05232    0.00842
 49 H    -0.03450   -0.02609   -0.03574
 50 H     0.00711   -0.01480    0.00883
 51 H     0.02597    0.00823   -0.01503
 52 H     0.02511    0.00778    0.03669
 53 H    -0.01917   -0.06052   -0.00242
 54 H    -0.03003   -0.02043    0.06795
 55 H     0.00762   -0.03003   -0.03170
 56 H     0.01899    0.02655    0.00288
 57 H    -0.00592    0.03137    0.00656
 58 H     0.07680    0.00563   -0.00723
 59 H    -0.03105   -0.01343   -0.02910
 60 H    -0.02145   -0.00451    0.05592
 61 H    -0.02276   -0.04375    0.01990
 62 H     0.01802   -0.01152    0.03440
 63 H    -0.04032   -0.05462   -0.00356
 64 H    -0.04338    0.01054   -0.01590
 65 O     0.01505    0.04926    0.03149
 66 O    -0.03334   -0.06162    0.00679
 67 O     0.02037   -0.00975   -0.06697
 68 O     0.02168    0.03743    0.01344
 69 O    -0.13165   -0.08802   -0.01127
 70 O     0.04571    0.00311   -0.05866
 71 O     0.04743    0.05620   -0.07899
 72 O     0.10661   -0.01351    0.06903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175666    1.483975   14.181165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462250    3.701919   14.190157    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746211    1.481118   14.188512    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006300    3.712444   14.229476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320034    4.439431   16.278023    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034344    2.210632   16.290655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.753670    4.435182   16.397746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463213    2.188418   16.271259    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747229    5.923878   14.201766    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031091    8.157130   14.192143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312722    5.930907   14.193163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.603574    8.162149   14.186666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589073    6.683826   16.267413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322730    8.909845   16.286643    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047477    6.682344   16.283634    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311232    1.482250   14.185180    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612387    3.714764   14.204384    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164806    4.442261   16.297584    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607081    2.218978   16.267218    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170497    5.934953   14.174306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.463506    8.137326   14.203917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753833    8.888290   16.270084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458440    6.674369   16.329043    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176574    8.894268   16.265392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277068    1.261408   20.051466    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020362    2.123179   19.124437    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867446    2.109768   21.014353    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957736    4.277197   19.976969    ( 0.0000,  0.0000,  0.0000)
  52 H      2.420040    5.195065   17.237011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627579    3.600045   20.089859    ( 0.0000,  0.0000,  0.0000)
  54 H      1.043647    4.672704   19.018090    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506015    1.322020   20.920325    ( 0.0000,  0.0000,  0.0000)
  56 H      4.282415    3.456212   20.309397    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486287    5.924441   20.771480    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795372    6.701850   20.980653    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802428    8.777716   20.055000    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011132    8.966598   19.057227    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640991    7.867183   20.456694    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977348    8.527516   18.980422    ( 0.0000,  0.0000,  0.0000)
  63 H      4.725016    5.699019   20.432858    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630458    7.299309   20.545004    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456392    2.141151   20.013785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933347    4.243303   19.759361    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107444    8.736809   19.934744    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900176    2.182188   21.242769    ( 0.0000,  0.0000,  0.0000)
  69 O      0.100206    6.799589   21.075103    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821237    8.795150   20.006766    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124034    4.484902   19.983601    ( 0.0000,  0.0000,  0.0000)
  72 O      5.179559    6.510104   20.819589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:52  -3.29   +inf  -266.425711    3             
iter:   2  13:20:10  -4.62  -3.09  -266.418744    3             
iter:   3  13:20:27  -4.72  -3.22  -266.416408    3             
iter:   4  13:20:45  -4.97  -3.33  -266.416549    3             
iter:   5  13:21:03  -4.96  -3.32  -266.414089    3             
iter:   6  13:21:21  -5.35  -3.59  -266.413581    3             
iter:   7  13:21:39  -5.16  -3.75  -266.414030    3             
iter:   8  13:21:56  -6.31  -3.93  -266.413754    2             
iter:   9  13:22:14  -5.62  -3.97  -266.413381    2             
iter:  10  13:22:32  -6.67  -4.26  -266.413376    2             
iter:  11  13:22:50  -6.80  -4.42  -266.413318    2             
iter:  12  13:23:08  -7.04  -4.57  -266.413313    2             
iter:  13  13:23:26  -6.68  -4.47  -266.413330    2             
iter:  14  13:23:43  -7.72  -4.59  -266.413319    2             

Converged after 14 iterations.

Dipole moment: (25.208785, 21.437639, -1.115424) |e|*Ang

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

Kinetic:       -607.834262
Potential:     +455.829195
External:        +0.000000
XC:            -125.093525
Entropy (-ST):   -0.539915
Local:          +10.955231
--------------------------
Free energy:   -266.683277
Extrapolated:  -266.413319

Fermi level: -3.24079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52098    0.23569
  0   295     -3.40960    0.21099
  0   296     -3.35079    0.18757
  0   297     -3.26155    0.13793

  1   294     -3.65601    0.24613
  1   295     -3.53057    0.23694
  1   296     -3.46706    0.22644
  1   297     -3.35692    0.19039


No gap

Forces in eV/Ang:
  0 Cu    0.01347   -0.00274    0.03955
  1 Cu    0.00389   -0.00714    0.04255
  2 Cu   -0.00909   -0.00273    0.03524
  3 Cu    0.00002    0.00598    0.04541
  4 Cu    0.03872    0.00843   -0.04993
  5 Cu    0.01418   -0.03156   -0.00606
  6 Cu   -0.01011    0.03740    0.08457
  7 Cu    0.00309   -0.00815   -0.03253
  8 Cu   -0.00827   -0.00522    0.00789
  9 Cu    0.00769    0.00663    0.01050
 10 Cu   -0.00591   -0.00140    0.00054
 11 Cu    0.00753    0.00757   -0.02667
 12 Cu   -0.00800    0.01832    0.01948
 13 Cu   -0.00536   -0.00650    0.00514
 14 Cu   -0.01109    0.00789    0.00911
 15 Cu    0.00232    0.01704   -0.00126
 16 Cu    0.00496   -0.00627    0.02327
 17 Cu    0.00589    0.00802    0.03731
 18 Cu    0.00124   -0.00393    0.05413
 19 Cu   -0.00388    0.01122    0.04384
 20 Cu    0.00875    0.00078   -0.02147
 21 Cu    0.01794   -0.02460   -0.00827
 22 Cu   -0.02706   -0.01030   -0.06750
 23 Cu   -0.00536    0.00235   -0.00218
 24 Cu    0.00386   -0.01713    0.00264
 25 Cu   -0.00441   -0.01433    0.00694
 26 Cu   -0.02638   -0.01124    0.01472
 27 Cu   -0.00872    0.00601    0.00067
 28 Cu   -0.00549   -0.00219   -0.00858
 29 Cu    0.00532   -0.00606   -0.00545
 30 Cu   -0.00344    0.00578    0.05433
 31 Cu   -0.00325   -0.00017    0.04314
 32 Cu    0.00747    0.00301   -0.04522
 33 Cu   -0.00901    0.00794   -0.07422
 34 Cu    0.00334   -0.00736    0.00149
 35 Cu   -0.01881   -0.00405   -0.02745
 36 Cu    0.06657    0.03182    0.04608
 37 Cu   -0.00579   -0.01477    0.00864
 38 Cu   -0.00508   -0.00460    0.05303
 39 Cu   -0.00118    0.00699    0.05095
 40 Cu    0.01422    0.03217   -0.09273
 41 Cu    0.00945   -0.00245   -0.03872
 42 Cu    0.03112   -0.00677   -0.02760
 43 Cu   -0.00202    0.00006    0.00003
 44 Cu   -0.01483    0.00493    0.01618
 45 Cu   -0.02263    0.00129   -0.00565
 46 Cu   -0.00589   -0.00808   -0.01264
 47 Cu    0.00106   -0.01185   -0.01404
 48 H     0.02525   -0.02534   -0.01140
 49 H     0.07027   -0.02501    0.14848
 50 H    -0.05118   -0.02577    0.02586
 51 H     0.06167    0.00102    0.00607
 52 H    -0.02858    0.00024   -0.02823
 53 H     0.06595    0.09407   -0.02947
 54 H    -0.03990    0.00338   -0.02677
 55 H     0.04139    0.02665   -0.01325
 56 H    -0.01449    0.02635    0.02173
 57 H    -0.04569    0.01960    0.00106
 58 H    -0.06814   -0.04659   -0.02983
 59 H    -0.04829   -0.02130   -0.02285
 60 H     0.01696    0.02218   -0.12859
 61 H    -0.00647   -0.03374   -0.03337
 62 H    -0.01365   -0.06444   -0.10070
 63 H    -0.02337   -0.02532    0.01978
 64 H     0.04556   -0.11289    0.02197
 65 O    -0.06532   -0.00078   -0.15030
 66 O    -0.04689    0.00116   -0.02224
 67 O    -0.02667    0.01902    0.13765
 68 O     0.06754   -0.04158    0.02071
 69 O     0.08105    0.02396   -0.00519
 70 O     0.02594   -0.03480    0.11869
 71 O    -0.02324   -0.11725    0.05361
 72 O    -0.03208    0.08407    0.01415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173306    1.483162   14.180083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461559    3.700568   14.192654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743989    1.480063   14.187199    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005933    3.713252   14.227140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321413    4.438034   16.279074    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033132    2.209760   16.289127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752287    4.437932   16.399312    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462264    2.188861   16.272344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743837    5.924510   14.200494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028526    8.154496   14.192526    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311156    5.929827   14.193935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600715    8.159051   14.187602    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588554    6.681442   16.269671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320299    8.909846   16.285185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046652    6.679413   16.285336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310242    1.482364   14.185010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613743    3.715723   14.204326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169804    4.445065   16.304098    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606449    2.219004   16.267847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170841    5.935136   14.174928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460108    8.139197   14.205444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752010    8.888518   16.270839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457585    6.677573   16.325240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173532    8.894955   16.264694    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282848    1.256903   20.052720    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017483    2.116952   19.131419    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866767    2.108609   21.022002    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958189    4.273973   19.973961    ( 0.0000,  0.0000,  0.0000)
  52 H      2.413336    5.199668   17.234165    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633359    3.601701   20.089423    ( 0.0000,  0.0000,  0.0000)
  54 H      1.036379    4.672473   19.020437    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511495    1.321216   20.920184    ( 0.0000,  0.0000,  0.0000)
  56 H      4.285499    3.463882   20.306880    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482991    5.925753   20.772649    ( 0.0000,  0.0000,  0.0000)
  58 H      6.790398    6.696164   20.977092    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799295    8.770243   20.050703    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012077    8.967065   19.056054    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637039    7.859070   20.457420    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979179    8.518752   18.979633    ( 0.0000,  0.0000,  0.0000)
  63 H      4.728152    5.694821   20.436490    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628740    7.289122   20.546782    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460728    2.143657   20.012892    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933874    4.245723   19.754077    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106287    8.728311   19.935588    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904401    2.180708   21.247142    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096131    6.793120   21.073585    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823248    8.789565   20.008896    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127211    4.480506   19.982405    ( 0.0000,  0.0000,  0.0000)
  72 O      5.180322    6.503312   20.822455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:24:14  -3.59   +inf  -266.433469    4             
iter:   2  13:24:32  -4.41  -3.05  -266.425994    3             
iter:   3  13:24:50  -5.07  -3.14  -266.419913    3             
iter:   4  13:25:08  -4.66  -3.34  -266.417005    3             
iter:   5  13:25:25  -5.14  -3.53  -266.415556    2             
iter:   6  13:25:43  -5.33  -3.66  -266.415393    3             
iter:   7  13:26:01  -5.45  -3.86  -266.415654    2             
iter:   8  13:26:19  -6.10  -3.95  -266.415363    2             
iter:   9  13:26:37  -6.01  -4.00  -266.415085    2             
iter:  10  13:26:55  -7.30  -4.24  -266.415092    2             
iter:  11  13:27:12  -6.67  -4.28  -266.415050    3             
iter:  12  13:27:30  -7.85  -4.50  -266.415052    2             

Converged after 12 iterations.

Dipole moment: (25.536812, 21.844603, -1.110595) |e|*Ang

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

Kinetic:       -607.139998
Potential:     +455.267631
External:        +0.000000
XC:            -125.236022
Entropy (-ST):   -0.539721
Local:          +10.963198
--------------------------
Free energy:   -266.684913
Extrapolated:  -266.415052

Fermi level: -3.23654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51638    0.23565
  0   295     -3.40614    0.21125
  0   296     -3.34669    0.18763
  0   297     -3.25720    0.13787

  1   294     -3.65181    0.24613
  1   295     -3.52604    0.23690
  1   296     -3.46339    0.22656
  1   297     -3.35184    0.19001


No gap

Forces in eV/Ang:
  0 Cu    0.01230   -0.00298    0.03994
  1 Cu    0.00291   -0.00769    0.04246
  2 Cu   -0.00779   -0.00317    0.03586
  3 Cu    0.00006    0.00554    0.04596
  4 Cu    0.03412    0.00954   -0.04898
  5 Cu    0.01232   -0.03359   -0.00996
  6 Cu   -0.00767    0.03706    0.08461
  7 Cu    0.00229   -0.01070   -0.03102
  8 Cu   -0.00415   -0.00126    0.01527
  9 Cu    0.01002    0.01239    0.00391
 10 Cu    0.00110    0.00302    0.00916
 11 Cu    0.00391    0.00349   -0.00804
 12 Cu   -0.01241    0.01814    0.01311
 13 Cu   -0.00856    0.00694    0.00421
 14 Cu    0.00352   -0.00646    0.00064
 15 Cu    0.00212    0.01620   -0.00781
 16 Cu    0.00517   -0.00602    0.02353
 17 Cu    0.00710    0.00840    0.03788
 18 Cu    0.00018   -0.00383    0.05462
 19 Cu   -0.00501    0.01180    0.04359
 20 Cu    0.00737   -0.00001   -0.02046
 21 Cu    0.01587   -0.02239   -0.00991
 22 Cu   -0.02548   -0.00916   -0.06478
 23 Cu    0.00770   -0.00486    0.00415
 24 Cu    0.00502   -0.00530    0.00299
 25 Cu   -0.00067   -0.01473    0.00754
 26 Cu   -0.02227    0.00033    0.01024
 27 Cu   -0.01176    0.01346   -0.00703
 28 Cu   -0.00168   -0.01035   -0.00380
 29 Cu    0.00680    0.00466   -0.01220
 30 Cu   -0.00351    0.00586    0.05385
 31 Cu   -0.00216   -0.00054    0.04325
 32 Cu    0.00640   -0.00077   -0.04430
 33 Cu   -0.00638    0.00972   -0.07288
 34 Cu    0.00156   -0.01031   -0.00014
 35 Cu   -0.02085   -0.00570   -0.01382
 36 Cu    0.01175    0.00185    0.00098
 37 Cu   -0.00215   -0.00572    0.00665
 38 Cu   -0.00416   -0.00450    0.05399
 39 Cu   -0.00127    0.00767    0.05191
 40 Cu    0.01443    0.03278   -0.09084
 41 Cu    0.00368    0.00041   -0.03880
 42 Cu    0.02815   -0.01082   -0.02639
 43 Cu   -0.01250   -0.00691   -0.00198
 44 Cu   -0.00540    0.00054   -0.00001
 45 Cu   -0.01863    0.00054   -0.00739
 46 Cu   -0.00474   -0.00734   -0.00479
 47 Cu    0.00132   -0.01194   -0.00887
 48 H    -0.08530    0.15512   -0.02320
 49 H     0.00127   -0.02432    0.00694
 50 H     0.17112   -0.03175   -0.01794
 51 H     0.06336    0.01441   -0.00897
 52 H    -0.00163    0.00671   -0.00376
 53 H    -0.03588   -0.09696   -0.00447
 54 H    -0.03918    0.02032   -0.10147
 55 H     0.03041    0.04118    0.00044
 56 H     0.00192   -0.00802    0.02887
 57 H     0.05704   -0.22251   -0.07198
 58 H    -0.05578   -0.05160   -0.02312
 59 H     0.09898   -0.01750    0.00256
 60 H     0.00121   -0.01121    0.03682
 61 H    -0.00546   -0.03694   -0.02973
 62 H    -0.01317   -0.05151   -0.04906
 63 H    -0.07502   -0.13417   -0.03099
 64 H     0.03611   -0.06339    0.01423
 65 O     0.12948   -0.25407    0.01170
 66 O    -0.06876   -0.00426    0.00372
 67 O    -0.03127    0.04409    0.08494
 68 O    -0.18760   -0.02874    0.00758
 69 O    -0.04920    0.30601    0.09314
 70 O    -0.12997    0.00164   -0.07976
 71 O     0.09867    0.09271    0.11093
 72 O     0.03215    0.16651    0.05874

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 O   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174191    1.483467   14.180488    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461818    3.701074   14.191718    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744821    1.480458   14.187691    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006070    3.712949   14.228016    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320896    4.438557   16.278680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033586    2.210087   16.289699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752805    4.436902   16.398725    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462619    2.188695   16.271937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745108    5.924273   14.200971    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029488    8.155483   14.192382    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311743    5.930232   14.193646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.601786    8.160212   14.187251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588748    6.682336   16.268825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321210    8.909846   16.285732    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046961    6.680512   16.284698    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310613    1.482321   14.185073    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613235    3.715364   14.204348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167931    4.444015   16.301657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606686    2.218994   16.267611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170712    5.935067   14.174695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461381    8.138496   14.204872    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752693    8.888433   16.270556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457905    6.676372   16.326665    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174672    8.894698   16.264956    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280682    1.258591   20.052250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.018561    2.119286   19.128802    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867021    2.109043   21.019135    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958019    4.275181   19.975089    ( 0.0000,  0.0000,  0.0000)
  52 H      2.415848    5.197943   17.235231    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631193    3.601081   20.089586    ( 0.0000,  0.0000,  0.0000)
  54 H      1.039102    4.672559   19.019557    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509442    1.321517   20.920237    ( 0.0000,  0.0000,  0.0000)
  56 H      4.284343    3.461008   20.307823    ( 0.0000,  0.0000,  0.0000)
  57 H      0.484226    5.925261   20.772211    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792262    6.698295   20.978426    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800469    8.773044   20.052314    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011723    8.966890   19.056493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638520    7.862110   20.457148    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978493    8.522036   18.979929    ( 0.0000,  0.0000,  0.0000)
  63 H      4.726977    5.696394   20.435129    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629384    7.292940   20.546116    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459103    2.142718   20.013226    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933676    4.244817   19.756058    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106721    8.731496   19.935272    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902817    2.181262   21.245503    ( 0.0000,  0.0000,  0.0000)
  69 O      0.097658    6.795544   21.074154    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822494    8.791658   20.008098    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126020    4.482153   19.982853    ( 0.0000,  0.0000,  0.0000)
  72 O      5.180036    6.505857   20.821381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:01  -4.47   +inf  -266.417952    3             
iter:   2  13:28:19  -5.55  -3.59  -266.417010    3             
iter:   3  13:28:37  -6.06  -3.65  -266.416533    2             
iter:   4  13:28:55  -5.52  -3.80  -266.416167    3             
iter:   5  13:29:13  -6.04  -3.96  -266.415931    2             
iter:   6  13:29:30  -6.06  -4.18  -266.415897    3             
iter:   7  13:29:48  -6.58  -4.26  -266.415885    2             
iter:   8  13:30:06  -6.60  -4.44  -266.415863    2             
iter:   9  13:30:24  -7.47  -4.66  -266.415854    2             

Converged after 9 iterations.

Dipole moment: (25.413409, 21.697883, -1.113595) |e|*Ang

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

Kinetic:       -607.565820
Potential:     +455.635275
External:        +0.000000
XC:            -125.164551
Entropy (-ST):   -0.539775
Local:          +10.949130
--------------------------
Free energy:   -266.685742
Extrapolated:  -266.415854

Fermi level: -3.23928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51932    0.23567
  0   295     -3.40860    0.21116
  0   296     -3.34934    0.18759
  0   297     -3.25997    0.13788

  1   294     -3.65452    0.24613
  1   295     -3.52893    0.23692
  1   296     -3.46590    0.22651
  1   297     -3.35491    0.19016


No gap

Forces in eV/Ang:
  0 Cu    0.01200   -0.00330    0.03935
  1 Cu    0.00265   -0.00764    0.04228
  2 Cu   -0.00770   -0.00335    0.03506
  3 Cu   -0.00013    0.00543    0.04547
  4 Cu    0.03585    0.00908   -0.04911
  5 Cu    0.01276   -0.03221   -0.00873
  6 Cu   -0.00847    0.03792    0.08545
  7 Cu    0.00204   -0.00926   -0.03208
  8 Cu   -0.00549   -0.00403    0.01278
  9 Cu    0.00948    0.01042    0.00730
 10 Cu   -0.00270    0.00115    0.00713
 11 Cu    0.00564    0.00521   -0.01652
 12 Cu   -0.01166    0.01695    0.01665
 13 Cu   -0.00848   -0.00154    0.00518
 14 Cu   -0.00442   -0.00128    0.00434
 15 Cu    0.00252    0.01442   -0.00312
 16 Cu    0.00531   -0.00586    0.02353
 17 Cu    0.00742    0.00857    0.03741
 18 Cu   -0.00020   -0.00357    0.05426
 19 Cu   -0.00510    0.01196    0.04334
 20 Cu    0.00785   -0.00054   -0.02097
 21 Cu    0.01671   -0.02349   -0.00828
 22 Cu   -0.02614   -0.00988   -0.06550
 23 Cu    0.00188   -0.00190    0.00231
 24 Cu    0.00388   -0.01066    0.00467
 25 Cu   -0.00346   -0.01440    0.00686
 26 Cu   -0.02404   -0.00439    0.01349
 27 Cu   -0.00968    0.01184   -0.00246
 28 Cu   -0.00481   -0.00522   -0.00540
 29 Cu    0.00560    0.00281   -0.01128
 30 Cu   -0.00332    0.00535    0.05359
 31 Cu   -0.00179   -0.00052    0.04304
 32 Cu    0.00730    0.00123   -0.04485
 33 Cu   -0.00756    0.00879   -0.07322
 34 Cu    0.00199   -0.00898    0.00164
 35 Cu   -0.02081   -0.00562   -0.02123
 36 Cu    0.03761    0.01560    0.02467
 37 Cu   -0.00311   -0.01274    0.00941
 38 Cu   -0.00393   -0.00422    0.05368
 39 Cu   -0.00142    0.00760    0.05107
 40 Cu    0.01446    0.03204   -0.09218
 41 Cu    0.00540   -0.00113   -0.03906
 42 Cu    0.02904   -0.00927   -0.02745
 43 Cu   -0.00724   -0.00348    0.00032
 44 Cu   -0.01008    0.00267    0.00803
 45 Cu   -0.02087    0.00356   -0.01170
 46 Cu   -0.00633   -0.00947   -0.00589
 47 Cu    0.00219   -0.00887   -0.01213
 48 H    -0.04934    0.09137   -0.01803
 49 H     0.03026   -0.01586    0.05603
 50 H     0.08675   -0.02791   -0.00604
 51 H     0.06263    0.01262    0.00111
 52 H    -0.01207    0.00309   -0.01151
 53 H    -0.00305   -0.02210   -0.01408
 54 H    -0.03470    0.01266   -0.07300
 55 H     0.03375    0.03525   -0.00236
 56 H    -0.00552    0.00382    0.02734
 57 H     0.01731   -0.12999   -0.04482
 58 H    -0.05780   -0.05086   -0.02401
 59 H     0.04492   -0.01642   -0.00104
 60 H     0.00981   -0.00066   -0.02559
 61 H    -0.00044   -0.03076   -0.03484
 62 H    -0.01610   -0.05250   -0.06671
 63 H    -0.05611   -0.09108   -0.01266
 64 H     0.04104   -0.07470    0.01654
 65 O     0.03626   -0.14743   -0.05793
 66 O    -0.05156   -0.01069   -0.01033
 67 O    -0.02117    0.02800    0.10335
 68 O    -0.06315   -0.04588    0.02458
 69 O     0.01325    0.18028    0.03917
 70 O    -0.05643   -0.02496    0.00303
 71 O     0.03655   -0.00800    0.08491
 72 O    -0.00184    0.12906    0.04232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.170170    1.481214   14.179692    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462586    3.699430   14.196799    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741379    1.478413   14.185744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007305    3.714405   14.221704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323983    4.437653   16.282638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031942    2.208159   16.287103    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.751755    4.441825   16.400736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462808    2.190884   16.273084    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740167    5.924681   14.198713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025877    8.149175   14.193125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309433    5.926086   14.195634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594430    8.153713   14.190133    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588072    6.679135   16.272538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317568    8.908964   16.281999    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047843    6.675312   16.286127    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309796    1.481081   14.184735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.614423    3.715998   14.202025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182559    4.450681   16.316012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606951    2.217504   16.269215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170879    5.934442   14.175239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454605    8.141913   14.207559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748379    8.889082   16.269937    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456579    6.682799   16.316572    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170376    8.894883   16.261992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285886    1.260751   20.050185    ( 0.0000,  0.0000,  0.0000)
  49 H      7.016128    2.106825   19.135104    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875945    2.102084   21.029911    ( 0.0000,  0.0000,  0.0000)
  51 H      2.964010    4.274457   19.976847    ( 0.0000,  0.0000,  0.0000)
  52 H      2.394696    5.207854   17.221605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637741    3.599831   20.088343    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024484    4.673220   19.023031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520451    1.321440   20.919099    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288066    3.483620   20.306844    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480785    5.918371   20.769427    ( 0.0000,  0.0000,  0.0000)
  58 H      6.785094    6.687118   20.970356    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797746    8.757747   20.044197    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010178    8.965349   19.054897    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631345    7.846852   20.455972    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979659    8.504721   18.978155    ( 0.0000,  0.0000,  0.0000)
  63 H      4.732068    5.685718   20.446673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627604    7.273248   20.548710    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469814    2.135322   20.007303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.932540    4.251336   19.747642    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100782    8.721332   19.942139    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904433    2.176748   21.260618    ( 0.0000,  0.0000,  0.0000)
  69 O      0.086338    6.801029   21.073500    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820317    8.779669   20.002880    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136925    4.478152   19.986315    ( 0.0000,  0.0000,  0.0000)
  72 O      5.184022    6.498979   20.832406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:55  -3.04   +inf  -266.433237    3             
iter:   2  13:31:13  -4.38  -3.00  -266.421556    3             
iter:   3  13:31:30  -4.39  -3.06  -266.419609    2             
iter:   4  13:31:48  -4.12  -3.06  -266.415105    2             
iter:   5  13:32:06  -4.67  -3.33  -266.408348    3             
iter:   6  13:32:24  -4.79  -3.51  -266.408819    3             
iter:   7  13:32:42  -5.17  -3.62  -266.408245    3             
iter:   8  13:32:59  -5.93  -3.87  -266.407787    2             
iter:   9  13:33:17  -5.85  -3.99  -266.407392    2             
iter:  10  13:33:35  -6.22  -4.08  -266.407340    2             
iter:  11  13:33:53  -6.77  -4.19  -266.407362    2             
iter:  12  13:34:11  -7.13  -4.35  -266.407346    2             
iter:  13  13:34:29  -6.85  -4.47  -266.407343    2             
iter:  14  13:34:46  -7.44  -4.57  -266.407334    2             

Converged after 14 iterations.

Dipole moment: (26.297469, 22.404617, -1.120833) |e|*Ang

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

Kinetic:       -607.233208
Potential:     +455.340371
External:        +0.000000
XC:            -125.196124
Entropy (-ST):   -0.539299
Local:          +10.951277
--------------------------
Free energy:   -266.676983
Extrapolated:  -266.407334

Fermi level: -3.24380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52331    0.23560
  0   295     -3.41448    0.21160
  0   296     -3.35384    0.18758
  0   297     -3.26431    0.13777

  1   294     -3.65884    0.24612
  1   295     -3.53301    0.23686
  1   296     -3.47174    0.22679
  1   297     -3.35758    0.18932


No gap

Forces in eV/Ang:
  0 Cu    0.01245   -0.00370    0.03957
  1 Cu    0.00299   -0.00783    0.04255
  2 Cu   -0.00772   -0.00422    0.03590
  3 Cu    0.00027    0.00565    0.04573
  4 Cu    0.02917    0.00906   -0.04916
  5 Cu    0.00971   -0.03494   -0.01355
  6 Cu   -0.00474    0.03306    0.07866
  7 Cu    0.00261   -0.01492   -0.02746
  8 Cu   -0.00062    0.01111    0.01948
  9 Cu    0.00006    0.01185   -0.01146
 10 Cu    0.01613    0.00878    0.01636
 11 Cu   -0.00096   -0.01099    0.03220
 12 Cu   -0.00721   -0.00276   -0.00393
 13 Cu   -0.00456    0.02363    0.00218
 14 Cu    0.03554   -0.02689   -0.00952
 15 Cu   -0.00402    0.00400   -0.00640
 16 Cu    0.00557   -0.00536    0.02326
 17 Cu    0.00705    0.00821    0.03831
 18 Cu    0.00018   -0.00312    0.05434
 19 Cu   -0.00490    0.01215    0.04333
 20 Cu    0.00543   -0.00377   -0.01923
 21 Cu    0.01533   -0.01675   -0.01669
 22 Cu   -0.02642   -0.00616   -0.06598
 23 Cu    0.02356   -0.00919    0.00812
 24 Cu   -0.00253    0.01738    0.00075
 25 Cu    0.00626   -0.00940    0.00355
 26 Cu   -0.00508    0.01546   -0.00728
 27 Cu   -0.01404    0.01636   -0.00981
 28 Cu   -0.00619   -0.00850    0.01194
 29 Cu   -0.00464    0.02398   -0.01202
 30 Cu   -0.00374    0.00512    0.05386
 31 Cu   -0.00231   -0.00030    0.04345
 32 Cu    0.00442   -0.00749   -0.04117
 33 Cu   -0.00170    0.00957   -0.06893
 34 Cu   -0.00764   -0.00750    0.00315
 35 Cu   -0.00997   -0.00804    0.03402
 36 Cu   -0.14306   -0.08210   -0.09769
 37 Cu   -0.00176    0.02141   -0.00324
 38 Cu   -0.00441   -0.00364    0.05393
 39 Cu   -0.00132    0.00775    0.05129
 40 Cu    0.01026    0.03450   -0.08636
 41 Cu   -0.00184    0.00396   -0.03796
 42 Cu    0.02526   -0.01652   -0.02593
 43 Cu   -0.02913   -0.01522   -0.00584
 44 Cu    0.01018   -0.00818   -0.03282
 45 Cu    0.00021    0.00074   -0.00604
 46 Cu    0.00690    0.01259    0.00972
 47 Cu   -0.00330    0.00180    0.01622
 48 H     0.11223   -0.21299   -0.01164
 49 H    -0.05619   -0.03310   -0.12303
 50 H    -0.23323    0.03617    0.09531
 51 H    -0.15158    0.04903    0.00621
 52 H     0.08563    0.02544    0.08895
 53 H    -0.00106   -0.06078    0.04307
 54 H     0.01525    0.02447    0.05533
 55 H    -0.05707   -0.03272   -0.00103
 56 H     0.07623   -0.16552    0.09422
 57 H    -0.14293    0.33355    0.13675
 58 H    -0.16423    0.02886   -0.00909
 59 H     0.04289   -0.00062    0.02495
 60 H     0.02509    0.00623   -0.08714
 61 H    -0.04472   -0.00169    0.01837
 62 H     0.03168    0.05418    0.30062
 63 H    -0.00385   -0.02518    0.01563
 64 H    -0.02323    0.10956   -0.01887
 65 O    -0.09307    0.23090    0.16194
 66 O     0.10719    0.05505   -0.07318
 67 O     0.01564   -0.03015   -0.38160
 68 O     0.33477    0.00908   -0.22879
 69 O     0.31238   -0.49839   -0.11128
 70 O    -0.06402   -0.02682    0.07673
 71 O    -0.04958    0.05857   -0.09414
 72 O    -0.02763   -0.12884   -0.04050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172897    1.482742   14.180232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462065    3.700545   14.193353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743713    1.479800   14.187064    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006468    3.713417   14.225984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321890    4.438266   16.279954    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033057    2.209466   16.288864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752467    4.438486   16.399373    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462680    2.189400   16.272306    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743518    5.924404   14.200244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028326    8.153453   14.192621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310999    5.928897   14.194286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599419    8.158120   14.188178    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588531    6.681305   16.270020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320038    8.909562   16.284530    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047245    6.678838   16.285158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310350    1.481922   14.184965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613617    3.715568   14.203600    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172639    4.446160   16.306277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606771    2.218515   16.268127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170766    5.934866   14.174870    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459201    8.139596   14.205737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751305    8.888642   16.270357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457478    6.678441   16.323417    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173289    8.894757   16.264002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282357    1.259286   20.051586    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017778    2.115275   19.130830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869894    2.106803   21.022604    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959947    4.274948   19.975655    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409040    5.201133   17.230846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633300    3.600678   20.089186    ( 0.0000,  0.0000,  0.0000)
  54 H      1.034397    4.672772   19.020675    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512985    1.321493   20.919871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.285541    3.468285   20.307508    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483119    5.923043   20.771315    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789955    6.694698   20.975829    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799593    8.768120   20.049701    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011226    8.966394   19.055979    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636211    7.857199   20.456770    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978868    8.516463   18.979358    ( 0.0000,  0.0000,  0.0000)
  63 H      4.728615    5.692958   20.438844    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628811    7.286602   20.546951    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462551    2.140337   20.011320    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933311    4.246915   19.753349    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104809    8.728224   19.937482    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903337    2.179809   21.250368    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094015    6.797310   21.073943    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821794    8.787799   20.006419    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129530    4.480865   19.983968    ( 0.0000,  0.0000,  0.0000)
  72 O      5.181319    6.503643   20.824929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:17  -3.37   +inf  -266.430850    3             
iter:   2  13:35:35  -4.71  -3.18  -266.424804    2             
iter:   3  13:35:53  -4.65  -3.25  -266.423216    2             
iter:   4  13:36:11  -4.60  -3.26  -266.421894    3             
iter:   5  13:36:29  -4.99  -3.47  -266.418859    3             
iter:   6  13:36:46  -5.20  -3.68  -266.418887    3             
iter:   7  13:37:04  -5.47  -3.81  -266.418763    3             
iter:   8  13:37:22  -6.29  -4.02  -266.418577    2             
iter:   9  13:37:40  -5.95  -4.15  -266.418396    2             
iter:  10  13:37:58  -6.58  -4.35  -266.418419    2             
iter:  11  13:38:15  -7.28  -4.48  -266.418413    2             
iter:  12  13:38:33  -7.46  -4.47  -266.418405    2             

Converged after 12 iterations.

Dipole moment: (25.697878, 21.941274, -1.116363) |e|*Ang

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

Kinetic:       -607.316787
Potential:     +455.407066
External:        +0.000000
XC:            -125.191396
Entropy (-ST):   -0.539623
Local:          +10.952523
--------------------------
Free energy:   -266.688217
Extrapolated:  -266.418405

Fermi level: -3.24057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.52046    0.23565
  0   295     -3.41038    0.21132
  0   296     -3.35057    0.18756
  0   297     -3.26134    0.13793

  1   294     -3.65567    0.24612
  1   295     -3.53009    0.23690
  1   296     -3.46760    0.22660
  1   297     -3.35562    0.18990


No gap

Forces in eV/Ang:
  0 Cu    0.01282   -0.00307    0.04108
  1 Cu    0.00358   -0.00719    0.04371
  2 Cu   -0.00830   -0.00327    0.03665
  3 Cu    0.00032    0.00567    0.04665
  4 Cu    0.03472    0.00896   -0.04898
  5 Cu    0.01221   -0.03336   -0.00972
  6 Cu   -0.00833    0.03585    0.08172
  7 Cu    0.00257   -0.01122   -0.03061
  8 Cu   -0.00271    0.00016    0.01471
  9 Cu    0.00648    0.01318    0.00318
 10 Cu    0.00191    0.00297    0.00874
 11 Cu    0.00231    0.00155   -0.00206
 12 Cu   -0.00884    0.01552    0.01377
 13 Cu   -0.00964    0.00852    0.00644
 14 Cu    0.00784   -0.00821    0.00045
 15 Cu   -0.00030    0.01258   -0.00174
 16 Cu    0.00481   -0.00596    0.02420
 17 Cu    0.00628    0.00823    0.03873
 18 Cu    0.00133   -0.00374    0.05551
 19 Cu   -0.00445    0.01142    0.04450
 20 Cu    0.00657   -0.00088   -0.02001
 21 Cu    0.01566   -0.02147   -0.01099
 22 Cu   -0.02648   -0.00814   -0.06491
 23 Cu    0.00639   -0.00294    0.00637
 24 Cu    0.00064   -0.00345    0.00278
 25 Cu   -0.00015   -0.01163    0.00683
 26 Cu   -0.01676    0.00008    0.00735
 27 Cu   -0.00829    0.01266   -0.00091
 28 Cu   -0.00359   -0.01149    0.00263
 29 Cu    0.00192    0.00800   -0.00906
 30 Cu   -0.00354    0.00577    0.05502
 31 Cu   -0.00312   -0.00031    0.04410
 32 Cu    0.00554   -0.00210   -0.04381
 33 Cu   -0.00557    0.00864   -0.07137
 34 Cu   -0.00072   -0.01007   -0.00044
 35 Cu   -0.01547   -0.00491   -0.00376
 36 Cu   -0.01531   -0.00899   -0.01263
 37 Cu    0.00099    0.00033    0.00798
 38 Cu   -0.00490   -0.00453    0.05452
 39 Cu   -0.00088    0.00762    0.05233
 40 Cu    0.01311    0.03304   -0.08849
 41 Cu    0.00334    0.00044   -0.03689
 42 Cu    0.02864   -0.01119   -0.02525
 43 Cu   -0.01191   -0.00614    0.00119
 44 Cu   -0.00371   -0.00341   -0.00324
 45 Cu   -0.01852   -0.00213   -0.00621
 46 Cu   -0.00494   -0.00182    0.00220
 47 Cu    0.00315   -0.01046   -0.00247
 48 H    -0.00063   -0.00494   -0.01709
 49 H     0.00516   -0.02072   -0.00312
 50 H    -0.01994   -0.00577    0.02476
 51 H    -0.00680    0.02341    0.00160
 52 H     0.01760    0.00880    0.01762
 53 H    -0.00160   -0.03377    0.00496
 54 H    -0.01524    0.01706   -0.03703
 55 H     0.00126    0.01380   -0.00047
 56 H     0.01749   -0.05414    0.04691
 57 H    -0.03355    0.02557    0.01545
 58 H    -0.09146   -0.01972   -0.01752
 59 H     0.04480   -0.00822    0.00720
 60 H     0.01441    0.00089   -0.04605
 61 H    -0.01593   -0.02027   -0.01503
 62 H     0.00048   -0.01360    0.05018
 63 H    -0.04140   -0.06865   -0.00673
 64 H     0.02077   -0.01112    0.00535
 65 O     0.00289   -0.04912    0.00967
 66 O     0.00372    0.00544   -0.01317
 67 O    -0.00366    0.00704   -0.04579
 68 O     0.05738   -0.03741   -0.04340
 69 O     0.11029   -0.02427   -0.01109
 70 O    -0.06490   -0.03322    0.01810
 71 O     0.00788    0.01507    0.03699
 72 O    -0.01183    0.04936    0.02394

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.170906    1.482242   14.181672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462536    3.701471   14.195466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742435    1.479657   14.187650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006200    3.714381   14.224528    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321172    4.439527   16.282665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030844    2.210159   16.288921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752679    4.438780   16.400504    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461875    2.191688   16.273061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742020    5.924500   14.199948    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026815    8.151197   14.193563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309739    5.926585   14.195893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595185    8.156105   14.190149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586987    6.681536   16.271502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317870    8.908252   16.284149    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046858    6.678073   16.285202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309632    1.480561   14.185158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.612170    3.715458   14.202706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175093    4.447434   16.310189    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606109    2.218241   16.269967    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169607    5.934291   14.175660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456373    8.140450   14.206921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747472    8.888833   16.270023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456341    6.678364   16.322876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171685    8.893756   16.263119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283519    1.257970   20.049980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.018359    2.109555   19.135100    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873005    2.104849   21.024522    ( 0.0000,  0.0000,  0.0000)
  51 H      2.962303    4.274618   19.975362    ( 0.0000,  0.0000,  0.0000)
  52 H      2.412828    5.204356   17.234762    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635116    3.596206   20.088505    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027192    4.673306   19.018597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513922    1.319297   20.914242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287120    3.467324   20.312076    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478749    5.923760   20.771630    ( 0.0000,  0.0000,  0.0000)
  58 H      6.783456    6.689185   20.971652    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801040    8.764969   20.047884    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012483    8.966931   19.053700    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633405    7.850449   20.453774    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980171    8.510262   18.981717    ( 0.0000,  0.0000,  0.0000)
  63 H      4.725963    5.685809   20.442172    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628608    7.282318   20.547722    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464410    2.134153   20.008373    ( 0.0000,  0.0000,  0.0000)
  66 O      3.936003    4.243826   19.754625    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102738    8.726334   19.936256    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908579    2.180185   21.248937    ( 0.0000,  0.0000,  0.0000)
  69 O      0.096268    6.794796   21.071639    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817196    8.783122   20.002746    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132469    4.481173   19.985371    ( 0.0000,  0.0000,  0.0000)
  72 O      5.180542    6.499760   20.829128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:04  -3.78   +inf  -266.428309    3             
iter:   2  13:39:22  -4.71  -3.14  -266.423112    3             
iter:   3  13:39:40  -5.21  -3.27  -266.420621    3             
iter:   4  13:39:58  -4.84  -3.35  -266.418367    3             
iter:   5  13:40:15  -5.22  -3.57  -266.417130    3             
iter:   6  13:40:33  -5.35  -3.72  -266.416870    2             
iter:   7  13:40:51  -5.44  -3.94  -266.417186    3             
iter:   8  13:41:09  -6.23  -3.99  -266.416927    2             
iter:   9  13:41:27  -5.74  -4.05  -266.416725    2             
iter:  10  13:41:44  -6.86  -4.31  -266.416699    2             
iter:  11  13:42:02  -7.13  -4.41  -266.416665    2             
iter:  12  13:42:20  -7.47  -4.64  -266.416664    2             

Converged after 12 iterations.

Dipole moment: (25.813893, 22.216293, -1.112235) |e|*Ang

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

Kinetic:       -607.406384
Potential:     +455.486142
External:        +0.000000
XC:            -125.172119
Entropy (-ST):   -0.539518
Local:          +10.945457
--------------------------
Free energy:   -266.686423
Extrapolated:  -266.416664

Fermi level: -3.23742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51675    0.23558
  0   295     -3.40736    0.21136
  0   296     -3.34770    0.18770
  0   297     -3.25780    0.13770

  1   294     -3.65330    0.24615
  1   295     -3.52648    0.23685
  1   296     -3.46467    0.22664
  1   297     -3.35201    0.18969


No gap

Forces in eV/Ang:
  0 Cu    0.01267   -0.00295    0.04072
  1 Cu    0.00328   -0.00689    0.04402
  2 Cu   -0.00802   -0.00319    0.03658
  3 Cu    0.00027    0.00604    0.04672
  4 Cu    0.03211    0.00924   -0.04653
  5 Cu    0.01064   -0.03240   -0.00633
  6 Cu   -0.00846    0.03441    0.08196
  7 Cu    0.00133   -0.01247   -0.02628
  8 Cu    0.00116    0.00578    0.00656
  9 Cu   -0.00210    0.00526   -0.01033
 10 Cu    0.00796    0.00482    0.00450
 11 Cu    0.00400   -0.00908    0.01159
 12 Cu   -0.00406   -0.00065    0.00033
 13 Cu    0.00291    0.00380    0.00135
 14 Cu    0.01212   -0.00649   -0.00444
 15 Cu   -0.00270   -0.00234   -0.00404
 16 Cu    0.00496   -0.00615    0.02494
 17 Cu    0.00667    0.00777    0.03933
 18 Cu    0.00079   -0.00387    0.05580
 19 Cu   -0.00473    0.01136    0.04534
 20 Cu    0.00515   -0.00399   -0.01587
 21 Cu    0.01586   -0.01954   -0.01202
 22 Cu   -0.02801   -0.00701   -0.06444
 23 Cu    0.01229   -0.00262    0.00435
 24 Cu   -0.00372    0.00814   -0.00392
 25 Cu    0.00101   -0.00394   -0.00323
 26 Cu   -0.00210    0.00680   -0.00924
 27 Cu   -0.00732    0.00850   -0.00519
 28 Cu   -0.00778    0.00372    0.00727
 29 Cu   -0.00456    0.01467   -0.00738
 30 Cu   -0.00364    0.00591    0.05534
 31 Cu   -0.00265    0.00002    0.04436
 32 Cu    0.00599   -0.00435   -0.03923
 33 Cu   -0.00326    0.00857   -0.06661
 34 Cu   -0.00622   -0.00174    0.00406
 35 Cu   -0.00867   -0.00810    0.01529
 36 Cu   -0.03613   -0.01647   -0.02380
 37 Cu   -0.00808    0.00432   -0.00420
 38 Cu   -0.00448   -0.00449    0.05497
 39 Cu   -0.00105    0.00709    0.05232
 40 Cu    0.01001    0.03328   -0.08359
 41 Cu    0.00143    0.00177   -0.03561
 42 Cu    0.02686   -0.01315   -0.02445
 43 Cu   -0.01583   -0.00618   -0.00407
 44 Cu    0.00360   -0.00985   -0.01878
 45 Cu    0.00056    0.00150   -0.00514
 46 Cu    0.00131   -0.00279    0.00285
 47 Cu   -0.00271    0.00161    0.00636
 48 H     0.07267   -0.13212   -0.01892
 49 H    -0.11247   -0.03474   -0.23035
 50 H     0.08609   -0.02035    0.00131
 51 H    -0.01174    0.02098   -0.00289
 52 H     0.01213    0.00593    0.01427
 53 H     0.07626    0.08900    0.00182
 54 H     0.00697   -0.00721    0.14533
 55 H     0.08956    0.18431    0.06981
 56 H     0.02863   -0.06068    0.04751
 57 H     0.08555   -0.17757   -0.05335
 58 H     0.14105    0.02354    0.01393
 59 H    -0.15272   -0.01324   -0.00776
 60 H    -0.01621   -0.00874   -0.01083
 61 H     0.00380    0.01015   -0.00425
 62 H    -0.00999   -0.03215   -0.07994
 63 H     0.01990    0.02078    0.03681
 64 H     0.03036   -0.02563    0.00919
 65 O     0.05639    0.15008    0.26589
 66 O     0.00677    0.03773   -0.01993
 67 O    -0.00807   -0.02391    0.08395
 68 O    -0.16310   -0.23152   -0.08468
 69 O    -0.30728    0.14850    0.04722
 70 O     0.21542   -0.01384    0.02101
 71 O    -0.10612   -0.12634   -0.16629
 72 O    -0.06200   -0.03991   -0.05747

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.172163    1.482558   14.180763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462239    3.700886   14.194132    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743242    1.479748   14.187280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006369    3.713773   14.225447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321625    4.438731   16.280953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032241    2.209722   16.288885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752545    4.438594   16.399790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462383    2.190243   16.272584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742966    5.924440   14.200135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027769    8.152622   14.192968    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310535    5.928045   14.194878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597858    8.157377   14.188905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587962    6.681390   16.270566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319239    8.909079   16.284390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.047102    6.678556   16.285174    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310086    1.481420   14.185036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.613084    3.715527   14.203271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173543    4.446630   16.307719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606527    2.218414   16.268805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170339    5.934654   14.175161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458158    8.139911   14.206173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749892    8.888712   16.270234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457059    6.678412   16.323217    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172698    8.894388   16.263676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282786    1.258801   20.050994    ( 0.0000,  0.0000,  0.0000)
  49 H      7.017992    2.113167   19.132404    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871040    2.106083   21.023311    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960816    4.274826   19.975547    ( 0.0000,  0.0000,  0.0000)
  52 H      2.410436    5.202321   17.232289    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633970    3.599030   20.088935    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031742    4.672969   19.019909    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513330    1.320683   20.917796    ( 0.0000,  0.0000,  0.0000)
  56 H      4.286123    3.467931   20.309192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481508    5.923307   20.771431    ( 0.0000,  0.0000,  0.0000)
  58 H      6.787560    6.692666   20.974289    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800126    8.766959   20.049032    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011689    8.966592   19.055139    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635177    7.854711   20.455665    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979348    8.514178   18.980228    ( 0.0000,  0.0000,  0.0000)
  63 H      4.727638    5.690323   20.440071    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628736    7.285023   20.547235    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463236    2.138058   20.010234    ( 0.0000,  0.0000,  0.0000)
  66 O      3.934303    4.245776   19.753820    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104046    8.727528   19.937030    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905270    2.179948   21.249840    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094845    6.796383   21.073094    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820099    8.786075   20.005065    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130613    4.480979   19.984485    ( 0.0000,  0.0000,  0.0000)
  72 O      5.181033    6.502212   20.826477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:51  -4.13   +inf  -266.428060    3             
iter:   2  13:43:09  -4.71  -3.21  -266.424358    3             
iter:   3  13:43:27  -5.43  -3.33  -266.420688    3             
iter:   4  13:43:44  -5.13  -3.59  -266.419897    3             
iter:   5  13:44:02  -5.63  -3.79  -266.419532    3             
iter:   6  13:44:20  -5.84  -3.94  -266.419461    2             
iter:   7  13:44:38  -5.96  -4.14  -266.419451    2             
iter:   8  13:44:56  -6.57  -4.23  -266.419352    2             
iter:   9  13:45:13  -6.47  -4.30  -266.419330    2             
iter:  10  13:45:31  -7.71  -4.53  -266.419315    2             

Converged after 10 iterations.

Dipole moment: (25.740701, 22.045179, -1.113305) |e|*Ang

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

Kinetic:       -607.453764
Potential:     +455.517515
External:        +0.000000
XC:            -125.175062
Entropy (-ST):   -0.539589
Local:          +10.961790
--------------------------
Free energy:   -266.689109
Extrapolated:  -266.419315

Fermi level: -3.23907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51872    0.23562
  0   295     -3.40892    0.21134
  0   296     -3.34926    0.18766
  0   297     -3.25965    0.13782

  1   294     -3.65443    0.24613
  1   295     -3.52838    0.23688
  1   296     -3.46621    0.22662
  1   297     -3.35391    0.18981


No gap

Forces in eV/Ang:
  0 Cu    0.01253   -0.00310    0.03922
  1 Cu    0.00295   -0.00766    0.04187
  2 Cu   -0.00789   -0.00338    0.03484
  3 Cu    0.00027    0.00555    0.04494
  4 Cu    0.03371    0.00868   -0.04946
  5 Cu    0.01164   -0.03271   -0.01012
  6 Cu   -0.00760    0.03542    0.08254
  7 Cu    0.00199   -0.01132   -0.03015
  8 Cu   -0.00261    0.00247    0.01131
  9 Cu    0.00379    0.00940   -0.00195
 10 Cu    0.00437    0.00422    0.00738
 11 Cu    0.00315   -0.00315    0.00248
 12 Cu   -0.00702    0.00875    0.00473
 13 Cu   -0.00529    0.00931    0.00097
 14 Cu    0.00793   -0.00772   -0.00225
 15 Cu   -0.00113    0.01057   -0.00803
 16 Cu    0.00525   -0.00586    0.02223
 17 Cu    0.00690    0.00831    0.03673
 18 Cu    0.00036   -0.00370    0.05325
 19 Cu   -0.00474    0.01194    0.04229
 20 Cu    0.00605   -0.00163   -0.02002
 21 Cu    0.01629   -0.02156   -0.01223
 22 Cu   -0.02714   -0.00916   -0.06603
 23 Cu    0.00889   -0.00433    0.00423
 24 Cu    0.00001    0.00244    0.00008
 25 Cu    0.00009   -0.00982    0.00268
 26 Cu   -0.01355    0.00434    0.00145
 27 Cu   -0.01003    0.00882   -0.00847
 28 Cu   -0.00589   -0.00441   -0.00146
 29 Cu    0.00057    0.00818   -0.01442
 30 Cu   -0.00365    0.00545    0.05322
 31 Cu   -0.00239   -0.00039    0.04259
 32 Cu    0.00568   -0.00193   -0.04292
 33 Cu   -0.00556    0.00848   -0.07080
 34 Cu   -0.00278   -0.00706    0.00017
 35 Cu   -0.01459   -0.00744    0.00143
 36 Cu   -0.02460   -0.01425   -0.02327
 37 Cu   -0.00359    0.00352    0.00361
 38 Cu   -0.00431   -0.00424    0.05288
 39 Cu   -0.00122    0.00758    0.05053
 40 Cu    0.01220    0.03339   -0.08971
 41 Cu    0.00217    0.00161   -0.03899
 42 Cu    0.02741   -0.01228   -0.02706
 43 Cu   -0.01471   -0.00704   -0.00248
 44 Cu   -0.00155   -0.00407   -0.01008
 45 Cu   -0.01065    0.00193   -0.01153
 46 Cu   -0.00208   -0.00773    0.00113
 47 Cu   -0.00085   -0.00438   -0.00439
 48 H     0.02406   -0.05087   -0.01951
 49 H    -0.03728   -0.02630   -0.08551
 50 H     0.01695   -0.01081    0.01512
 51 H    -0.01017    0.02282    0.00161
 52 H     0.01517    0.00778    0.01329
 53 H     0.02706    0.01599    0.00671
 54 H    -0.00333    0.00983    0.03113
 55 H     0.03554    0.07738    0.02914
 56 H     0.02180   -0.05288    0.04448
 57 H     0.01532   -0.04766   -0.01040
 58 H    -0.00422   -0.00176   -0.00437
 59 H    -0.02807   -0.00974   -0.00057
 60 H    -0.00116   -0.00294   -0.03092
 61 H    -0.00577   -0.00990   -0.00933
 62 H    -0.00354   -0.01595    0.00273
 63 H    -0.01620   -0.03236    0.00865
 64 H     0.02394   -0.01656    0.00794
 65 O     0.01604    0.00998    0.08853
 66 O    -0.00058    0.02156   -0.01543
 67 O    -0.00474   -0.00737   -0.00841
 68 O    -0.01405   -0.09553   -0.06556
 69 O    -0.02616    0.02391    0.00222
 70 O     0.02532   -0.02793    0.01695
 71 O    -0.02991   -0.02941   -0.02603
 72 O    -0.03080    0.01953    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.169010    1.482585   14.183735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462651    3.703032   14.196515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741758    1.480244   14.188970    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005278    3.715047   14.224558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318575    4.441134   16.284478    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028156    2.212098   16.289323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752023    4.438558   16.402204    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460339    2.194501   16.273209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741367    5.924514   14.199852    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025522    8.150290   14.194463    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308522    5.924577   14.197254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591307    8.155496   14.191688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584303    6.682616   16.271645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315271    8.907378   16.284262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.045461    6.678571   16.284142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308490    1.479249   14.185598    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.609506    3.714921   14.202410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172365    4.446793   16.309831    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604244    2.218757   16.271932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167440    5.933699   14.175935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454313    8.141005   14.207080    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743662    8.889460   16.269177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454853    6.675903   16.324071    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170004    8.893179   16.262378    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287562    1.249913   20.048887    ( 0.0000,  0.0000,  0.0000)
  49 H      7.015153    2.103334   19.137295    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878824    2.103506   21.028156    ( 0.0000,  0.0000,  0.0000)
  51 H      2.963565    4.274431   19.970909    ( 0.0000,  0.0000,  0.0000)
  52 H      2.421745    5.204931   17.242901    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641073    3.595105   20.088243    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021797    4.674033   19.019731    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516498    1.322770   20.912380    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288952    3.458073   20.317057    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477461    5.918168   20.771371    ( 0.0000,  0.0000,  0.0000)
  58 H      6.781386    6.684219   20.968974    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798137    8.762377   20.047281    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015080    8.967544   19.051985    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631712    7.843955   20.450397    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981002    8.502860   18.979949    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722224    5.679584   20.442716    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630411    7.278658   20.549201    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466492    2.131913   20.013761    ( 0.0000,  0.0000,  0.0000)
  66 O      3.937935    4.238548   19.755047    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101742    8.722568   19.936922    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909167    2.175956   21.241086    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090445    6.793966   21.070622    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819333    8.778521   20.002543    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130058    4.477143   19.982248    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175304    6.494531   20.829845    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:46:02  -3.45   +inf  -266.458953    3             
iter:   2  13:46:20  -3.97  -2.87  -266.443276    3             
iter:   3  13:46:38  -4.78  -2.99  -266.424394    3             
iter:   4  13:46:56  -4.77  -3.31  -266.422453    3             
iter:   5  13:47:13  -5.13  -3.51  -266.421482    3             
iter:   6  13:47:31  -5.37  -3.59  -266.421221    3             
iter:   7  13:47:49  -5.23  -3.86  -266.421561    3             
iter:   8  13:48:07  -6.20  -3.95  -266.421299    2             
iter:   9  13:48:25  -5.88  -3.96  -266.420929    2             
iter:  10  13:48:42  -6.96  -4.23  -266.420910    2             
iter:  11  13:49:00  -6.57  -4.31  -266.420881    2             
iter:  12  13:49:18  -7.13  -4.46  -266.420875    2             
iter:  13  13:49:36  -7.41  -4.67  -266.420868    2             

Converged after 13 iterations.

Dipole moment: (26.437167, 22.488385, -1.104911) |e|*Ang

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

Kinetic:       -607.992871
Potential:     +455.938027
External:        +0.000000
XC:            -125.035688
Entropy (-ST):   -0.539622
Local:          +10.939475
--------------------------
Free energy:   -266.690679
Extrapolated:  -266.420868

Fermi level: -3.23255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51173    0.23556
  0   295     -3.40216    0.21126
  0   296     -3.34292    0.18774
  0   297     -3.25254    0.13745

  1   294     -3.64928    0.24619
  1   295     -3.52130    0.23681
  1   296     -3.45983    0.22665
  1   297     -3.34693    0.18959


No gap

Forces in eV/Ang:
  0 Cu    0.01186   -0.00221    0.04004
  1 Cu    0.00315   -0.00814    0.04323
  2 Cu   -0.00787   -0.00242    0.03614
  3 Cu   -0.00035    0.00480    0.04658
  4 Cu    0.02944    0.00679   -0.04417
  5 Cu    0.00802   -0.02969   -0.00108
  6 Cu   -0.00887    0.03073    0.08234
  7 Cu   -0.00082   -0.01231   -0.02367
  8 Cu    0.00571    0.00689   -0.00322
  9 Cu   -0.01302   -0.00410   -0.01575
 10 Cu    0.00165    0.00344   -0.00387
 11 Cu    0.00384   -0.01793    0.01224
 12 Cu    0.00561   -0.00933   -0.00105
 13 Cu    0.00939   -0.00539   -0.00009
 14 Cu    0.00493   -0.00271   -0.00409
 15 Cu   -0.00789   -0.01201   -0.00390
 16 Cu    0.00549   -0.00680    0.02347
 17 Cu    0.00761    0.00892    0.03797
 18 Cu    0.00007   -0.00452    0.05449
 19 Cu   -0.00491    0.01242    0.04377
 20 Cu    0.00465   -0.00378   -0.01364
 21 Cu    0.01542   -0.02021   -0.01381
 22 Cu   -0.02803   -0.00782   -0.06480
 23 Cu    0.00339    0.00068    0.00375
 24 Cu   -0.01027    0.01454   -0.01188
 25 Cu    0.00226    0.00523   -0.01389
 26 Cu    0.01474    0.00979   -0.02162
 27 Cu    0.00349   -0.00011   -0.00181
 28 Cu   -0.00839    0.01688    0.00901
 29 Cu   -0.01140    0.01328   -0.00054
 30 Cu   -0.00293    0.00664    0.05431
 31 Cu   -0.00183   -0.00129    0.04400
 32 Cu    0.00802   -0.00410   -0.03500
 33 Cu   -0.00243    0.00592   -0.06071
 34 Cu   -0.00604    0.00613    0.00530
 35 Cu    0.00244   -0.01343    0.01977
 36 Cu   -0.00518    0.00399   -0.00320
 37 Cu   -0.01008    0.00340   -0.00717
 38 Cu   -0.00427   -0.00508    0.05429
 39 Cu   -0.00172    0.00831    0.05109
 40 Cu    0.00774    0.03582   -0.08008
 41 Cu   -0.00148    0.00473   -0.03578
 42 Cu    0.02423   -0.01323   -0.02404
 43 Cu   -0.00897   -0.00168   -0.00307
 44 Cu    0.00174   -0.01502   -0.02008
 45 Cu    0.00548    0.00258   -0.00266
 46 Cu   -0.00277   -0.00384    0.00395
 47 Cu   -0.00379    0.00607    0.00876
 48 H    -0.01139    0.00593   -0.00298
 49 H    -0.01234   -0.01137   -0.01937
 50 H    -0.01735   -0.03623   -0.00099
 51 H    -0.00403    0.00113    0.01139
 52 H    -0.02034   -0.00133   -0.01946
 53 H    -0.03829   -0.08650    0.00739
 54 H    -0.01141   -0.00020    0.03019
 55 H    -0.02671   -0.13971   -0.05499
 56 H    -0.04159    0.06221   -0.04673
 57 H     0.00462    0.00747    0.01474
 58 H     0.03572    0.02836    0.00901
 59 H     0.01745   -0.01397   -0.02090
 60 H    -0.04570   -0.03364    0.09497
 61 H    -0.01335    0.02615    0.03283
 62 H     0.01184    0.01376    0.03003
 63 H     0.00685    0.04118    0.02647
 64 H    -0.05061    0.04189   -0.03494
 65 O     0.04150   -0.04180    0.01249
 66 O     0.06976   -0.05983    0.06537
 67 O    -0.01223   -0.06556   -0.06474
 68 O     0.07266    0.12312    0.10130
 69 O    -0.09463   -0.07330   -0.02347
 70 O     0.03689    0.00694   -0.08310
 71 O     0.04157    0.08824   -0.02912
 72 O     0.05104   -0.14086   -0.00682

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.170044    1.482576   14.182760    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462516    3.702328   14.195733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742245    1.480081   14.188416    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005636    3.714629   14.224850    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319575    4.440346   16.283322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029496    2.211318   16.289179    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.752194    4.438570   16.401412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461010    2.193104   16.273004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741891    5.924490   14.199945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026259    8.151055   14.193973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309182    5.925714   14.196474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593456    8.156113   14.190775    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585503    6.682214   16.271291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316573    8.907936   16.284304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.046000    6.678566   16.284480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309013    1.479962   14.185414    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.610680    3.715120   14.202692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172752    4.446740   16.309138    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604993    2.218644   16.270906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168391    5.934013   14.175681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455574    8.140646   14.206782    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745705    8.889215   16.269524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455577    6.676726   16.323791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170888    8.893576   16.262804    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285995    1.252829   20.049578    ( 0.0000,  0.0000,  0.0000)
  49 H      7.016084    2.106560   19.135690    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876271    2.104352   21.026567    ( 0.0000,  0.0000,  0.0000)
  51 H      2.962663    4.274561   19.972430    ( 0.0000,  0.0000,  0.0000)
  52 H      2.418036    5.204075   17.239420    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638743    3.596393   20.088470    ( 0.0000,  0.0000,  0.0000)
  54 H      1.025059    4.673684   19.019790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.515459    1.322086   20.914157    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288024    3.461307   20.314477    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478789    5.919854   20.771391    ( 0.0000,  0.0000,  0.0000)
  58 H      6.783411    6.686990   20.970718    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798789    8.763880   20.047855    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013968    8.967231   19.053020    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632849    7.847484   20.452125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980459    8.506573   18.980040    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724000    5.683107   20.441848    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629862    7.280746   20.548556    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465424    2.133929   20.012604    ( 0.0000,  0.0000,  0.0000)
  66 O      3.936743    4.240919   19.754644    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102498    8.724195   19.936957    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907888    2.177266   21.243958    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091888    6.794759   21.071433    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819585    8.780999   20.003371    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130240    4.478401   19.982982    ( 0.0000,  0.0000,  0.0000)
  72 O      5.177183    6.497051   20.828740    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:07  -4.48   +inf  -266.422544    3             
iter:   2  13:50:24  -5.82  -3.68  -266.421936    3             
iter:   3  13:50:42  -5.76  -3.80  -266.421608    3             
iter:   4  13:51:00  -5.97  -3.89  -266.421627    3             
iter:   5  13:51:18  -6.25  -3.90  -266.421449    2             
iter:   6  13:51:36  -6.28  -4.23  -266.421419    3             
iter:   7  13:51:53  -6.26  -4.37  -266.421493    2             
iter:   8  13:52:11  -7.26  -4.55  -266.421444    2             
iter:   9  13:52:29  -6.65  -4.64  -266.421389    2             
iter:  10  13:52:47  -7.50  -4.86  -266.421386    2             

Converged after 10 iterations.

Dipole moment: (26.208078, 22.347022, -1.108916) |e|*Ang

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

Kinetic:       -607.898732
Potential:     +455.863514
External:        +0.000000
XC:            -125.074943
Entropy (-ST):   -0.539605
Local:          +10.958577
--------------------------
Free energy:   -266.691188
Extrapolated:  -266.421386

Fermi level: -3.23551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51495    0.23559
  0   295     -3.40518    0.21128
  0   296     -3.34575    0.18768
  0   297     -3.25567    0.13756

  1   294     -3.65184    0.24617
  1   295     -3.52451    0.23684
  1   296     -3.46272    0.22663
  1   297     -3.35007    0.18967


No gap

Forces in eV/Ang:
  0 Cu    0.01235   -0.00265    0.04003
  1 Cu    0.00321   -0.00770    0.04294
  2 Cu   -0.00810   -0.00287    0.03610
  3 Cu   -0.00003    0.00531    0.04629
  4 Cu    0.03126    0.00804   -0.04595
  5 Cu    0.00955   -0.03087   -0.00449
  6 Cu   -0.00866    0.03290    0.08275
  7 Cu    0.00016   -0.01223   -0.02576
  8 Cu    0.00307    0.00516    0.00293
  9 Cu   -0.00701    0.00162   -0.00968
 10 Cu    0.00289    0.00372    0.00129
 11 Cu    0.00366   -0.01218    0.01002
 12 Cu    0.00124   -0.00299    0.00390
 13 Cu    0.00445   -0.00057    0.00359
 14 Cu    0.00743   -0.00390    0.00084
 15 Cu   -0.00565   -0.00497   -0.00148
 16 Cu    0.00528   -0.00628    0.02326
 17 Cu    0.00708    0.00852    0.03796
 18 Cu    0.00043   -0.00410    0.05439
 19 Cu   -0.00464    0.01200    0.04372
 20 Cu    0.00485   -0.00347   -0.01572
 21 Cu    0.01574   -0.02065   -0.01267
 22 Cu   -0.02822   -0.00823   -0.06476
 23 Cu    0.00534   -0.00145    0.00539
 24 Cu   -0.00640    0.00992   -0.00618
 25 Cu    0.00128    0.00053   -0.00697
 26 Cu    0.00489    0.00722   -0.01203
 27 Cu   -0.00151    0.00336   -0.00140
 28 Cu   -0.00742    0.00955    0.00796
 29 Cu   -0.00799    0.01161   -0.00203
 30 Cu   -0.00321    0.00608    0.05421
 31 Cu   -0.00224   -0.00083    0.04357
 32 Cu    0.00680   -0.00357   -0.03752
 33 Cu   -0.00372    0.00731   -0.06428
 34 Cu   -0.00537    0.00163    0.00469
 35 Cu   -0.00397   -0.01013    0.01447
 36 Cu   -0.01531   -0.00464   -0.00744
 37 Cu   -0.00812    0.00275   -0.00255
 38 Cu   -0.00439   -0.00464    0.05401
 39 Cu   -0.00142    0.00781    0.05125
 40 Cu    0.00906    0.03441   -0.08328
 41 Cu   -0.00019    0.00317   -0.03654
 42 Cu    0.02553   -0.01269   -0.02450
 43 Cu   -0.01095   -0.00364   -0.00129
 44 Cu    0.00129   -0.01231   -0.01536
 45 Cu    0.00057    0.00187   -0.00329
 46 Cu   -0.00074   -0.00179    0.00488
 47 Cu   -0.00300    0.00214    0.00708
 48 H    -0.00139   -0.00999   -0.00615
 49 H    -0.02128   -0.01260   -0.04161
 50 H    -0.00662   -0.02909    0.00188
 51 H    -0.00616    0.00825    0.00912
 52 H    -0.00860    0.00122   -0.00817
 53 H    -0.01894   -0.05137    0.00653
 54 H    -0.00736    0.00154    0.03025
 55 H    -0.00527   -0.06789   -0.02624
 56 H    -0.02237    0.02631   -0.01786
 57 H     0.00800   -0.00922    0.00591
 58 H     0.02355    0.01998    0.00506
 59 H     0.00313   -0.01203   -0.01258
 60 H    -0.03017   -0.02311    0.05407
 61 H    -0.01052    0.01591    0.01907
 62 H     0.00639    0.00524    0.02117
 63 H    -0.00056    0.01963    0.02039
 64 H    -0.02661    0.02406   -0.02049
 65 O     0.02086   -0.02131    0.04238
 66 O     0.03569   -0.01854    0.02110
 67 O    -0.00489   -0.04919   -0.04796
 68 O     0.03418    0.03756    0.03555
 69 O    -0.07048   -0.03831   -0.02092
 70 O     0.03998   -0.01108   -0.04575
 71 O     0.00828    0.03723   -0.03192
 72 O     0.02084   -0.07476    0.00350

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        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.167818    1.483244   14.184042    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461383    3.703324   14.196386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740972    1.480536   14.189018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004396    3.714602   14.225288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317000    4.440830   16.284785    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026700    2.212673   16.289131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.750962    4.439011   16.404199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458422    2.194601   16.273157    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740459    5.924708   14.200183    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023612    8.150725   14.194183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307615    5.924364   14.196881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590125    8.155641   14.190968    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582405    6.682850   16.271648    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312769    8.908221   16.284474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.043301    6.679247   16.283947    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307002    1.479489   14.185893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.608564    3.714539   14.203772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169513    4.446873   16.309719    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602069    2.219519   16.272175    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165631    5.933658   14.175630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452997    8.140787   14.205959    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742081    8.889868   16.269037    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453210    6.676408   16.323493    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167788    8.893939   16.262631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292589    1.244849   20.050615    ( 0.0000,  0.0000,  0.0000)
  49 H      7.009711    2.097339   19.148520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881342    2.100935   21.041191    ( 0.0000,  0.0000,  0.0000)
  51 H      2.964214    4.272483   19.962461    ( 0.0000,  0.0000,  0.0000)
  52 H      2.414453    5.206206   17.240004    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646346    3.590418   20.089427    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017300    4.675845   19.020428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521298    1.318967   20.917305    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287728    3.459686   20.310136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475621    5.913235   20.774588    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774606    6.679276   20.967669    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800520    8.753678   20.046100    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017161    8.965096   19.057195    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627309    7.836474   20.452282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981581    8.492347   18.978851    ( 0.0000,  0.0000,  0.0000)
  63 H      4.720798    5.673080   20.439718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629390    7.272090   20.549925    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474545    2.126876   20.020000    ( 0.0000,  0.0000,  0.0000)
  66 O      3.939133    4.236603   19.747736    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102511    8.710155   19.934273    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910521    2.176551   21.245635    ( 0.0000,  0.0000,  0.0000)
  69 O      0.083591    6.787378   21.070019    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821856    8.770566   20.005446    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131825    4.476669   19.981842    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174333    6.485941   20.830385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:18  -3.58   +inf  -266.426988    3             
iter:   2  13:53:36  -4.85  -3.31  -266.425961    3             
iter:   3  13:53:53  -5.64  -3.38  -266.425182    2             
iter:   4  13:54:11  -5.03  -3.47  -266.424569    3             
iter:   5  13:54:29  -5.64  -3.63  -266.423874    3             
iter:   6  13:54:47  -5.96  -3.85  -266.423852    2             
iter:   7  13:55:05  -5.83  -4.00  -266.423924    2             
iter:   8  13:55:23  -6.57  -4.23  -266.423818    2             
iter:   9  13:55:41  -6.44  -4.29  -266.423773    2             
iter:  10  13:55:58  -7.53  -4.43  -266.423772    2             

Converged after 10 iterations.

Dipole moment: (27.018591, 22.965982, -1.102401) |e|*Ang

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

Kinetic:       -607.950720
Potential:     +455.894045
External:        +0.000000
XC:            -125.034929
Entropy (-ST):   -0.539519
Local:          +10.937591
--------------------------
Free energy:   -266.693531
Extrapolated:  -266.423772

Fermi level: -3.22951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50872    0.23556
  0   295     -3.39920    0.21128
  0   296     -3.33976    0.18768
  0   297     -3.24967    0.13756

  1   294     -3.64610    0.24618
  1   295     -3.51838    0.23682
  1   296     -3.45688    0.22667
  1   297     -3.34343    0.18939


No gap

Forces in eV/Ang:
  0 Cu    0.01207   -0.00234    0.04090
  1 Cu    0.00313   -0.00722    0.04415
  2 Cu   -0.00795   -0.00267    0.03677
  3 Cu   -0.00006    0.00590    0.04725
  4 Cu    0.02946    0.00834   -0.04184
  5 Cu    0.00739   -0.02833   -0.00013
  6 Cu   -0.00925    0.03234    0.08525
  7 Cu   -0.00133   -0.01197   -0.02287
  8 Cu    0.00735    0.00221   -0.00284
  9 Cu   -0.00760   -0.00184   -0.00966
 10 Cu   -0.00156    0.00299   -0.00184
 11 Cu    0.00121   -0.01129    0.01059
 12 Cu    0.00140    0.00224    0.00451
 13 Cu    0.00516   -0.00593    0.00616
 14 Cu   -0.00146    0.00203   -0.00280
 15 Cu   -0.00342   -0.00925   -0.00106
 16 Cu    0.00537   -0.00648    0.02451
 17 Cu    0.00745    0.00796    0.03932
 18 Cu    0.00031   -0.00431    0.05581
 19 Cu   -0.00475    0.01138    0.04511
 20 Cu    0.00266   -0.00486   -0.01296
 21 Cu    0.01411   -0.02075   -0.01080
 22 Cu   -0.02970   -0.00972   -0.06369
 23 Cu    0.00326   -0.00366    0.00621
 24 Cu   -0.00394    0.01091   -0.00829
 25 Cu   -0.00091    0.00681   -0.00744
 26 Cu    0.01316    0.00976   -0.01174
 27 Cu    0.00325    0.00211    0.00228
 28 Cu   -0.00334    0.00738    0.01148
 29 Cu   -0.00686    0.00997    0.00651
 30 Cu   -0.00301    0.00633    0.05520
 31 Cu   -0.00200   -0.00035    0.04458
 32 Cu    0.00678   -0.00308   -0.03351
 33 Cu   -0.00396    0.00727   -0.05880
 34 Cu   -0.00283    0.00403    0.00476
 35 Cu   -0.00025   -0.00975    0.01112
 36 Cu   -0.00605    0.00439   -0.00584
 37 Cu   -0.00850   -0.00188    0.00261
 38 Cu   -0.00431   -0.00473    0.05513
 39 Cu   -0.00165    0.00741    0.05229
 40 Cu    0.00636    0.03427   -0.08163
 41 Cu   -0.00125    0.00248   -0.03577
 42 Cu    0.02446   -0.01274   -0.02227
 43 Cu   -0.00387   -0.00124    0.00240
 44 Cu    0.00162   -0.01201   -0.00938
 45 Cu    0.00181   -0.00140    0.00438
 46 Cu   -0.00384    0.00364    0.00543
 47 Cu   -0.00115   -0.00259    0.00954
 48 H     0.01640   -0.03825   -0.00546
 49 H     0.02981   -0.01310    0.05996
 50 H    -0.00625   -0.02511    0.00576
 51 H    -0.00289    0.00728    0.00469
 52 H    -0.00753   -0.00254   -0.00933
 53 H    -0.00441   -0.02366   -0.01064
 54 H    -0.01844   -0.00660    0.03501
 55 H    -0.00214   -0.05537   -0.01769
 56 H    -0.00042   -0.00704    0.00062
 57 H    -0.01187   -0.01401    0.00578
 58 H     0.02626   -0.00424    0.00181
 59 H     0.01123   -0.02162    0.00080
 60 H    -0.01744   -0.02533    0.04132
 61 H    -0.00736    0.00753    0.00994
 62 H    -0.00394   -0.01875   -0.04045
 63 H     0.00956    0.03076    0.02329
 64 H    -0.01686   -0.00725   -0.01750
 65 O    -0.02729    0.00942   -0.08655
 66 O     0.02439    0.02726    0.04507
 67 O    -0.00165    0.00856    0.03095
 68 O     0.00850    0.03074   -0.01635
 69 O    -0.07779    0.00534   -0.00043
 70 O     0.00405    0.02295   -0.04530
 71 O     0.00917    0.00948   -0.02362
 72 O     0.00013   -0.08981   -0.02563

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.165575    1.483917   14.185334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460242    3.704328   14.197044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739690    1.480994   14.189625    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003147    3.714574   14.225730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314405    4.441319   16.286259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023882    2.214037   16.289083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749721    4.439456   16.407006    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455814    2.196108   16.273311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739017    5.924928   14.200423    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020944    8.150392   14.194394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306035    5.923002   14.197290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586768    8.155166   14.191162    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579284    6.683491   16.272008    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308936    8.908509   16.284645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040581    6.679934   16.283409    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304976    1.479014   14.186376    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606431    3.713954   14.204860    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166249    4.447006   16.310305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599124    2.220401   16.273454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162850    5.933301   14.175579    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450400    8.140929   14.205130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738429    8.890527   16.268547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450824    6.676087   16.323194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164665    8.894305   16.262457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299232    1.236809   20.051660    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003288    2.088048   19.161447    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886452    2.097493   21.055927    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965776    4.270389   19.952415    ( 0.0000,  0.0000,  0.0000)
  52 H      2.410844    5.208353   17.240593    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654008    3.584398   20.090391    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009481    4.678022   19.021071    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527181    1.315824   20.920477    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287429    3.458052   20.305762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472430    5.906566   20.777809    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765734    6.671503   20.964596    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802263    8.743398   20.044332    ( 0.0000,  0.0000,  0.0000)
  60 H      4.020378    8.962944   19.061403    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621727    7.825381   20.452440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982711    8.478012   18.977653    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717571    5.662977   20.437571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628915    7.263367   20.551305    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483736    2.119768   20.027452    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941540    4.232253   19.740775    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102525    8.696008   19.931568    ( 0.0000,  0.0000,  0.0000)
  68 O      4.913173    2.175831   21.247324    ( 0.0000,  0.0000,  0.0000)
  69 O      0.075229    6.779940   21.068594    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824144    8.760054   20.007537    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133422    4.474923   19.980693    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171461    6.474746   20.832042    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:29  -3.56   +inf  -266.428632    3             
iter:   2  13:56:47  -4.80  -3.27  -266.426864    3             
iter:   3  13:57:05  -5.55  -3.35  -266.425436    2             
iter:   4  13:57:23  -4.88  -3.47  -266.425320    3             
iter:   5  13:57:41  -5.49  -3.60  -266.424156    3             
iter:   6  13:57:58  -5.80  -3.88  -266.424020    2             
iter:   7  13:58:16  -5.82  -4.02  -266.424073    2             
iter:   8  13:58:34  -6.44  -4.18  -266.423960    2             
iter:   9  13:58:52  -6.92  -4.30  -266.423960    2             
iter:  10  13:59:09  -7.12  -4.35  -266.423926    2             
iter:  11  13:59:27  -6.66  -4.53  -266.423951    2             
iter:  12  13:59:45  -7.33  -4.72  -266.423930    2             
iter:  13  14:00:03  -7.74  -4.89  -266.423925    2             

Converged after 13 iterations.

Dipole moment: (27.825986, 23.424079, -1.094720) |e|*Ang

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

Kinetic:       -608.298058
Potential:     +456.168530
External:        +0.000000
XC:            -124.962994
Entropy (-ST):   -0.539459
Local:          +10.938326
--------------------------
Free energy:   -266.693655
Extrapolated:  -266.423925

Fermi level: -3.22352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50252    0.23553
  0   295     -3.39325    0.21129
  0   296     -3.33400    0.18779
  0   297     -3.24368    0.13755

  1   294     -3.64023    0.24618
  1   295     -3.51215    0.23679
  1   296     -3.45107    0.22671
  1   297     -3.33671    0.18905


No gap

Forces in eV/Ang:
  0 Cu    0.01285   -0.00282    0.04079
  1 Cu    0.00339   -0.00794    0.04418
  2 Cu   -0.00806   -0.00300    0.03655
  3 Cu    0.00040    0.00523    0.04738
  4 Cu    0.02860    0.00892   -0.04078
  5 Cu    0.00575   -0.02748    0.00143
  6 Cu   -0.00999    0.03182    0.08658
  7 Cu   -0.00261   -0.01284   -0.02260
  8 Cu    0.00915    0.00033   -0.00878
  9 Cu   -0.01030   -0.00438   -0.01186
 10 Cu   -0.00532    0.00166   -0.00681
 11 Cu   -0.00009   -0.01002    0.00883
 12 Cu    0.00245   -0.00163   -0.00052
 13 Cu    0.00765   -0.01047    0.00676
 14 Cu   -0.00814   -0.00052   -0.00790
 15 Cu   -0.00508   -0.01218   -0.00347
 16 Cu    0.00511   -0.00614    0.02446
 17 Cu    0.00676    0.00861    0.03914
 18 Cu    0.00085   -0.00397    0.05577
 19 Cu   -0.00454    0.01220    0.04478
 20 Cu    0.00016   -0.00585   -0.01269
 21 Cu    0.01276   -0.02053   -0.01075
 22 Cu   -0.03174   -0.01075   -0.06312
 23 Cu    0.00063   -0.00495    0.00217
 24 Cu   -0.00143    0.01217   -0.01282
 25 Cu   -0.00219    0.01298   -0.01194
 26 Cu    0.01871    0.01194   -0.01534
 27 Cu    0.00539   -0.00017    0.00113
 28 Cu   -0.00065    0.01483    0.00737
 29 Cu   -0.00593    0.00882    0.00346
 30 Cu   -0.00362    0.00595    0.05513
 31 Cu   -0.00257   -0.00088    0.04479
 32 Cu    0.00555   -0.00343   -0.03165
 33 Cu   -0.00542    0.00790   -0.05542
 34 Cu   -0.00071    0.00596    0.00378
 35 Cu    0.00249   -0.00844    0.00685
 36 Cu   -0.00146    0.00499   -0.00654
 37 Cu   -0.00948   -0.00548   -0.00590
 38 Cu   -0.00448   -0.00447    0.05518
 39 Cu   -0.00105    0.00800    0.05209
 40 Cu    0.00338    0.03387   -0.08224
 41 Cu   -0.00271    0.00238   -0.03760
 42 Cu    0.02317   -0.01149   -0.02128
 43 Cu    0.00104    0.00042   -0.00096
 44 Cu    0.00220   -0.01291   -0.00773
 45 Cu    0.00508    0.00191   -0.00074
 46 Cu   -0.00754    0.00693    0.00214
 47 Cu   -0.00268    0.00185    0.00681
 48 H     0.01867   -0.05276   -0.00150
 49 H     0.09622    0.00023    0.16024
 50 H    -0.01556   -0.01915   -0.00173
 51 H    -0.00306    0.00762    0.00950
 52 H    -0.00582   -0.00820   -0.00990
 53 H     0.00035    0.01512   -0.02612
 54 H    -0.01713   -0.01781    0.04272
 55 H    -0.00009   -0.04176   -0.00372
 56 H     0.01834   -0.03553    0.01974
 57 H    -0.02818   -0.01010    0.00110
 58 H     0.03441   -0.02265    0.00164
 59 H     0.01883   -0.02698    0.01654
 60 H    -0.00759   -0.03148    0.02959
 61 H     0.00346    0.00601   -0.00395
 62 H    -0.01606   -0.03251   -0.10139
 63 H     0.02416    0.05576    0.02781
 64 H    -0.00611   -0.02679   -0.01442
 65 O    -0.13734    0.02931   -0.19416
 66 O    -0.00700    0.04633    0.01368
 67 O     0.02069    0.02350    0.08912
 68 O     0.01728   -0.01341   -0.00226
 69 O    -0.06219    0.03294    0.00844
 70 O    -0.01760    0.00756   -0.05995
 71 O     0.00735   -0.02745   -0.01252
 72 O    -0.01781   -0.07872   -0.03093

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        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.164227    1.484016   14.185721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458617    3.704324   14.197191    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738012    1.481186   14.189508    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002897    3.713235   14.226591    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314463    4.440766   16.288181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022595    2.213942   16.289066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749483    4.440042   16.407471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453655    2.196083   16.273518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737714    5.924343   14.200640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017928    8.150530   14.193583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304433    5.922264   14.197027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584847    8.154875   14.190090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577948    6.683163   16.273647    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305496    8.909469   16.285279    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038503    6.680577   16.283851    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303161    1.478740   14.187212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605693    3.712501   14.207211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165673    4.447767   16.312272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596705    2.220600   16.273942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160506    5.932349   14.176107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447739    8.139859   14.203386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735806    8.891235   16.267967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448870    6.677693   16.322550    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161373    8.894623   16.263222    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302128    1.230432   20.049911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003039    2.079987   19.164915    ( 0.0000,  0.0000,  0.0000)
  50 H      5.890112    2.091999   21.059762    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967156    4.270579   19.951082    ( 0.0000,  0.0000,  0.0000)
  52 H      2.411735    5.211770   17.242838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657597    3.580467   20.088729    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000038    4.678391   19.023422    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532376    1.310671   20.916971    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290858    3.457461   20.308559    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467662    5.902765   20.778779    ( 0.0000,  0.0000,  0.0000)
  58 H      6.759392    6.664833   20.960935    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802916    8.734700   20.042240    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019610    8.959624   19.060435    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617196    7.819450   20.452607    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983936    8.468622   18.975305    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715223    5.655399   20.442675    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628040    7.253772   20.550955    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484248    2.114003   20.026217    ( 0.0000,  0.0000,  0.0000)
  66 O      3.943964    4.232677   19.743763    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102453    8.688117   19.930588    ( 0.0000,  0.0000,  0.0000)
  68 O      4.916442    2.170551   21.246710    ( 0.0000,  0.0000,  0.0000)
  69 O      0.067292    6.776345   21.065910    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824322    8.752724   20.004402    ( 0.0000,  0.0000,  0.0000)
  71 O      1.135650    4.471619   19.980365    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170924    6.466305   20.834137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:00:34  -3.79   +inf  -266.436721    3             
iter:   2  14:00:52  -4.58  -3.15  -266.431696    3             
iter:   3  14:01:10  -5.29  -3.27  -266.428024    3             
iter:   4  14:01:27  -5.36  -3.47  -266.426902    3             
iter:   5  14:01:45  -5.20  -3.66  -266.426466    3             
iter:   6  14:02:03  -5.87  -3.68  -266.426241    3             
iter:   7  14:02:21  -5.46  -3.88  -266.426361    3             
iter:   8  14:02:39  -6.50  -4.08  -266.426304    2             
iter:   9  14:02:56  -6.02  -4.09  -266.426106    2             
iter:  10  14:03:14  -7.18  -4.42  -266.426113    2             
iter:  11  14:03:32  -6.98  -4.46  -266.426065    2             
iter:  12  14:03:50  -7.63  -4.64  -266.426080    2             

Converged after 12 iterations.

Dipole moment: (28.435634, 23.646531, -1.091503) |e|*Ang

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

Kinetic:       -608.085518
Potential:     +456.002389
External:        +0.000000
XC:            -125.005066
Entropy (-ST):   -0.539485
Local:          +10.931857
--------------------------
Free energy:   -266.695823
Extrapolated:  -266.426080

Fermi level: -3.22080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.49961    0.23551
  0   295     -3.39076    0.21137
  0   296     -3.33159    0.18793
  0   297     -3.24093    0.13754

  1   294     -3.63744    0.24618
  1   295     -3.50928    0.23677
  1   296     -3.44875    0.22679
  1   297     -3.33342    0.18878


No gap

Forces in eV/Ang:
  0 Cu    0.01246   -0.00322    0.04163
  1 Cu    0.00314   -0.00742    0.04482
  2 Cu   -0.00769   -0.00360    0.03715
  3 Cu    0.00040    0.00584    0.04801
  4 Cu    0.02753    0.00981   -0.03833
  5 Cu    0.00423   -0.02645    0.00163
  6 Cu   -0.00907    0.03169    0.09085
  7 Cu   -0.00375   -0.01178   -0.02195
  8 Cu    0.00963   -0.00485   -0.01152
  9 Cu   -0.00560   -0.00348   -0.01042
 10 Cu   -0.00701    0.00004   -0.00837
 11 Cu   -0.00454   -0.00190    0.00493
 12 Cu   -0.00245    0.00450   -0.00246
 13 Cu    0.00374   -0.01024    0.01375
 14 Cu   -0.01685    0.00297   -0.00902
 15 Cu   -0.00411   -0.01090   -0.00162
 16 Cu    0.00525   -0.00572    0.02458
 17 Cu    0.00732    0.00801    0.03945
 18 Cu    0.00046   -0.00342    0.05597
 19 Cu   -0.00484    0.01165    0.04526
 20 Cu   -0.00216   -0.00661   -0.01389
 21 Cu    0.01073   -0.02201   -0.00961
 22 Cu   -0.03210   -0.01398   -0.06033
 23 Cu   -0.00072   -0.00581    0.00144
 24 Cu    0.00546    0.00955   -0.00806
 25 Cu   -0.00114    0.01444   -0.00466
 26 Cu    0.01762    0.01170   -0.00392
 27 Cu   -0.00074    0.00473   -0.00879
 28 Cu    0.00533    0.00661    0.00599
 29 Cu   -0.00174    0.00834    0.00069
 30 Cu   -0.00350    0.00556    0.05559
 31 Cu   -0.00224   -0.00027    0.04547
 32 Cu    0.00479   -0.00179   -0.02994
 33 Cu   -0.00697    0.00824   -0.05247
 34 Cu    0.00326    0.00283   -0.00386
 35 Cu    0.00164   -0.00053   -0.00542
 36 Cu    0.00637    0.00668   -0.00437
 37 Cu   -0.00465   -0.00780    0.00279
 38 Cu   -0.00419   -0.00389    0.05564
 39 Cu   -0.00126    0.00748    0.05276
 40 Cu    0.00192    0.03130   -0.08482
 41 Cu   -0.00461    0.00066   -0.04070
 42 Cu    0.02147   -0.01130   -0.01970
 43 Cu    0.00542    0.00210   -0.00127
 44 Cu    0.00426   -0.00655    0.00321
 45 Cu    0.00336   -0.00035   -0.00109
 46 Cu   -0.00499   -0.00025    0.00180
 47 Cu    0.00066    0.00162    0.00011
 48 H    -0.00864   -0.01111   -0.00099
 49 H     0.01790   -0.00082    0.01949
 50 H     0.00186   -0.01526   -0.01018
 51 H     0.00292   -0.00530    0.01463
 52 H    -0.00815   -0.01351   -0.01954
 53 H    -0.00308    0.00596   -0.01187
 54 H    -0.00903   -0.00712    0.02499
 55 H    -0.00869   -0.03720    0.00115
 56 H    -0.00839   -0.01241   -0.00187
 57 H    -0.03224    0.00811    0.01015
 58 H    -0.01873   -0.02132    0.00015
 59 H     0.00755   -0.02120    0.01853
 60 H     0.00402   -0.02064   -0.03259
 61 H     0.00396    0.00820   -0.01543
 62 H    -0.01138   -0.01816   -0.03797
 63 H     0.01163    0.00861    0.00431
 64 H     0.00345   -0.01981   -0.01034
 65 O     0.00014    0.00428   -0.04580
 66 O     0.01321   -0.00419    0.03024
 67 O     0.00485    0.03782    0.03126
 68 O    -0.02477   -0.01244   -0.01061
 69 O     0.01115    0.02406    0.02904
 70 O    -0.00869    0.01543    0.02246
 71 O    -0.00136   -0.03819   -0.00080
 72 O    -0.01408   -0.03011   -0.02902

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        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.165915    1.483572   14.184597    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457533    3.704197   14.195220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737203    1.481504   14.188485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003041    3.711843   14.227648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314595    4.441603   16.288742    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023551    2.212281   16.291381    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748406    4.439745   16.405189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452931    2.194549   16.272987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738173    5.923111   14.201400    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018261    8.152362   14.191782    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304357    5.923856   14.195897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587206    8.156910   14.188639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577995    6.684191   16.272581    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305613    8.911014   16.286721    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037952    6.682692   16.283568    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303300    1.478967   14.187130    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605314    3.711219   14.207422    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165794    4.448199   16.310877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595601    2.219439   16.274197    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160255    5.931980   14.176014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448139    8.137718   14.202515    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735795    8.891333   16.267107    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448040    6.678150   16.322668    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161451    8.894533   16.263756    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300450    1.227530   20.047659    ( 0.0000,  0.0000,  0.0000)
  49 H      7.005335    2.078238   19.160914    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889471    2.086848   21.056907    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968356    4.272221   19.956143    ( 0.0000,  0.0000,  0.0000)
  52 H      2.410857    5.210872   17.240656    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655436    3.578539   20.086582    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996995    4.677963   19.026717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532616    1.304313   20.915234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290421    3.455508   20.311818    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462390    5.904134   20.780155    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758095    6.662768   20.960557    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803984    8.730662   20.044155    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017297    8.954678   19.057521    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617082    7.822491   20.451247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982924    8.467363   18.973934    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714252    5.653595   20.445640    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628355    7.250277   20.548333    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483266    2.112576   20.021587    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945280    4.233741   19.749520    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101739    8.690655   19.930239    ( 0.0000,  0.0000,  0.0000)
  68 O      4.915969    2.165136   21.244704    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064877    6.778352   21.067593    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824683    8.753431   20.002854    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136744    4.467448   19.981437    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171542    6.463839   20.832587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:21  -4.13   +inf  -266.430265    3             
iter:   2  14:04:39  -5.36  -3.47  -266.429291    3             
iter:   3  14:04:56  -5.94  -3.53  -266.428711    3             
iter:   4  14:05:14  -5.25  -3.63  -266.428207    3             
iter:   5  14:05:32  -5.70  -3.82  -266.427825    3             
iter:   6  14:05:50  -6.18  -3.95  -266.427832    3             
iter:   7  14:06:08  -6.02  -4.11  -266.427877    3             
iter:   8  14:06:25  -6.55  -4.28  -266.427781    2             
iter:   9  14:06:43  -7.12  -4.51  -266.427777    2             
iter:  10  14:07:01  -7.62  -4.66  -266.427761    2             

Converged after 10 iterations.

Dipole moment: (28.528501, 23.687041, -1.093420) |e|*Ang

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

Kinetic:       -607.791615
Potential:     +455.774264
External:        +0.000000
XC:            -125.072835
Entropy (-ST):   -0.539542
Local:          +10.932196
--------------------------
Free energy:   -266.697532
Extrapolated:  -266.427761

Fermi level: -3.22327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50232    0.23554
  0   295     -3.39299    0.21129
  0   296     -3.33424    0.18802
  0   297     -3.24381    0.13779

  1   294     -3.63913    0.24615
  1   295     -3.51192    0.23679
  1   296     -3.45125    0.22680
  1   297     -3.33613    0.18890


No gap

Forces in eV/Ang:
  0 Cu    0.01258   -0.00290    0.03904
  1 Cu    0.00321   -0.00813    0.04263
  2 Cu   -0.00775   -0.00325    0.03454
  3 Cu    0.00049    0.00479    0.04536
  4 Cu    0.03053    0.01037   -0.04226
  5 Cu    0.00529   -0.02907   -0.00390
  6 Cu   -0.01029    0.03224    0.08973
  7 Cu   -0.00325   -0.00974   -0.02691
  8 Cu    0.00001   -0.00333   -0.00483
  9 Cu    0.00101   -0.00418   -0.00096
 10 Cu    0.00128   -0.00142   -0.00101
 11 Cu   -0.00351    0.00594    0.00281
 12 Cu   -0.00658    0.00491   -0.01009
 13 Cu   -0.00702    0.00233    0.00241
 14 Cu   -0.00765    0.00139   -0.00643
 15 Cu   -0.00012    0.00054   -0.00142
 16 Cu    0.00516   -0.00620    0.02304
 17 Cu    0.00727    0.00882    0.03694
 18 Cu    0.00070   -0.00381    0.05372
 19 Cu   -0.00492    0.01249    0.04310
 20 Cu   -0.00143   -0.00576   -0.01724
 21 Cu    0.01111   -0.02354   -0.00795
 22 Cu   -0.03373   -0.01522   -0.06067
 23 Cu    0.00270    0.00012   -0.00328
 24 Cu    0.00868   -0.00041    0.00284
 25 Cu   -0.00154    0.00670    0.00379
 26 Cu    0.00198    0.00147    0.00541
 27 Cu   -0.00746    0.00249   -0.00980
 28 Cu    0.00578   -0.00668   -0.00628
 29 Cu    0.00240   -0.00107   -0.00442
 30 Cu   -0.00355    0.00615    0.05306
 31 Cu   -0.00244   -0.00110    0.04312
 32 Cu    0.00375    0.00013   -0.03533
 33 Cu   -0.00985    0.00762   -0.05870
 34 Cu    0.00190    0.00132   -0.00374
 35 Cu   -0.00175    0.00880   -0.00538
 36 Cu   -0.00296   -0.00221   -0.00428
 37 Cu    0.00497    0.00190   -0.00385
 38 Cu   -0.00433   -0.00442    0.05308
 39 Cu   -0.00107    0.00837    0.05024
 40 Cu    0.00224    0.03012   -0.09004
 41 Cu   -0.00333   -0.00152   -0.04284
 42 Cu    0.02274   -0.00875   -0.02272
 43 Cu    0.00238    0.00252   -0.00390
 44 Cu    0.00821    0.00268    0.00797
 45 Cu    0.00341   -0.00051   -0.00532
 46 Cu    0.00046   -0.00225    0.00201
 47 Cu    0.00107    0.00214   -0.00567
 48 H    -0.01959    0.01808   -0.00386
 49 H    -0.03029   -0.00161   -0.06362
 50 H     0.00225   -0.01140   -0.01419
 51 H     0.00127   -0.00977    0.01329
 52 H    -0.00465   -0.01263   -0.01315
 53 H    -0.00838   -0.02280    0.00438
 54 H    -0.00384    0.00652   -0.00795
 55 H    -0.00832   -0.02034    0.00239
 56 H    -0.01003   -0.00547   -0.00792
 57 H    -0.00032    0.00128    0.01408
 58 H    -0.04211    0.00573    0.00644
 59 H     0.00266   -0.00655    0.00763
 60 H     0.00002   -0.01693   -0.04875
 61 H     0.00121    0.01703   -0.00822
 62 H     0.00162    0.00755    0.03502
 63 H    -0.01036   -0.05038   -0.02003
 64 H     0.00525   -0.00400   -0.00771
 65 O     0.03498   -0.01605    0.04550
 66 O     0.00998   -0.02606    0.01357
 67 O     0.00692   -0.02449   -0.04642
 68 O    -0.01842   -0.02911    0.00917
 69 O     0.02529   -0.00395   -0.00113
 70 O    -0.00137   -0.02611    0.04017
 71 O    -0.00949   -0.00331    0.02396
 72 O     0.00276    0.02870    0.01363

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        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.166845    1.483161   14.183789    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456683    3.704050   14.193316    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736636    1.481941   14.187768    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002807    3.710985   14.229104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312923    4.443398   16.288997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022909    2.212012   16.293817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746597    4.439910   16.403043    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451864    2.194462   16.272118    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738906    5.921928   14.201383    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018772    8.153546   14.190301    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303773    5.924929   14.195450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588096    8.158535   14.187951    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576166    6.685868   16.270443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305075    8.911850   16.287285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037061    6.684958   16.282035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303111    1.478722   14.187040    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603774    3.710236   14.207366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163857    4.448166   16.308373    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594310    2.218970   16.274448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159065    5.931507   14.174861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448495    8.136089   14.201670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734859    8.891896   16.264772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446513    6.678193   16.321508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160860    8.894958   16.263093    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299956    1.222114   20.044440    ( 0.0000,  0.0000,  0.0000)
  49 H      7.005318    2.072537   19.158378    ( 0.0000,  0.0000,  0.0000)
  50 H      5.890412    2.077532   21.058578    ( 0.0000,  0.0000,  0.0000)
  51 H      2.970748    4.274556   19.960393    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406454    5.208671   17.236178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655992    3.572444   20.085018    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990839    4.679129   19.031794    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534197    1.295050   20.915116    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289227    3.451697   20.315016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456372    5.902824   20.783950    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751589    6.659315   20.959846    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805658    8.721706   20.046173    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014644    8.945610   19.053540    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614763    7.823055   20.448946    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981429    8.460512   18.971883    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712548    5.645612   20.448426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629510    7.243842   20.544980    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483736    2.107590   20.018027    ( 0.0000,  0.0000,  0.0000)
  66 O      3.947425    4.231190   19.753657    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102821    8.686740   19.927479    ( 0.0000,  0.0000,  0.0000)
  68 O      4.917103    2.155796   21.245283    ( 0.0000,  0.0000,  0.0000)
  69 O      0.059004    6.777653   21.067711    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825974    8.746520   20.001030    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136347    4.462047   19.984032    ( 0.0000,  0.0000,  0.0000)
  72 O      5.170144    6.457268   20.833195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:07:32  -3.87   +inf  -266.434274    3             
iter:   2  14:07:50  -4.94  -3.31  -266.432105    2             
iter:   3  14:08:08  -5.67  -3.40  -266.430567    2             
iter:   4  14:08:26  -4.96  -3.56  -266.430182    3             
iter:   5  14:08:43  -5.77  -3.70  -266.429536    3             
iter:   6  14:09:01  -5.78  -3.87  -266.429365    3             
iter:   7  14:09:19  -5.93  -4.09  -266.429441    3             
iter:   8  14:09:37  -6.79  -4.25  -266.429455    2             
iter:   9  14:09:55  -6.65  -4.26  -266.429371    2             
iter:  10  14:10:12  -7.12  -4.50  -266.429353    2             
iter:  11  14:10:30  -7.10  -4.54  -266.429324    2             
iter:  12  14:10:48  -7.95  -4.84  -266.429321    2             

Converged after 12 iterations.

Dipole moment: (28.958168, 24.026886, -1.096954) |e|*Ang

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

Kinetic:       -607.658097
Potential:     +455.688423
External:        +0.000000
XC:            -125.114668
Entropy (-ST):   -0.539453
Local:          +10.924748
--------------------------
Free energy:   -266.699047
Extrapolated:  -266.429321

Fermi level: -3.22581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50528    0.23560
  0   295     -3.39520    0.21119
  0   296     -3.33665    0.18796
  0   297     -3.24668    0.13800

  1   294     -3.64095    0.24613
  1   295     -3.51474    0.23683
  1   296     -3.45378    0.22680
  1   297     -3.33881    0.18896


No gap

Forces in eV/Ang:
  0 Cu    0.01256   -0.00285    0.03906
  1 Cu    0.00306   -0.00716    0.04281
  2 Cu   -0.00793   -0.00323    0.03489
  3 Cu    0.00033    0.00628    0.04582
  4 Cu    0.03092    0.01175   -0.04362
  5 Cu    0.00487   -0.02939   -0.00552
  6 Cu   -0.01123    0.03275    0.08943
  7 Cu   -0.00319   -0.00773   -0.02976
  8 Cu   -0.00564   -0.00036    0.00080
  9 Cu    0.00026   -0.00371    0.00628
 10 Cu    0.00370   -0.00219    0.00420
 11 Cu   -0.00506    0.00671   -0.00232
 12 Cu   -0.00456    0.00036   -0.01039
 13 Cu   -0.00806    0.00275   -0.00370
 14 Cu   -0.00706    0.00269   -0.00636
 15 Cu   -0.00024    0.00228   -0.00007
 16 Cu    0.00549   -0.00616    0.02312
 17 Cu    0.00744    0.00777    0.03723
 18 Cu    0.00021   -0.00385    0.05410
 19 Cu   -0.00481    0.01143    0.04301
 20 Cu    0.00055   -0.00589   -0.01953
 21 Cu    0.01120   -0.02575   -0.00778
 22 Cu   -0.03432   -0.01696   -0.06233
 23 Cu   -0.00534    0.00502   -0.00383
 24 Cu    0.00648   -0.00383    0.00849
 25 Cu    0.00127    0.00209    0.00261
 26 Cu   -0.00072   -0.00455    0.00787
 27 Cu    0.00138    0.00089   -0.00233
 28 Cu    0.00630   -0.00768   -0.00482
 29 Cu   -0.00277   -0.00516    0.00190
 30 Cu   -0.00333    0.00596    0.05335
 31 Cu   -0.00214    0.00010    0.04357
 32 Cu    0.00427    0.00173   -0.03713
 33 Cu   -0.01118    0.00815   -0.06065
 34 Cu    0.00176    0.00373    0.00098
 35 Cu    0.00280    0.01147   -0.00531
 36 Cu   -0.00942   -0.00555   -0.00565
 37 Cu    0.00726    0.00329   -0.00249
 38 Cu   -0.00418   -0.00441    0.05374
 39 Cu   -0.00134    0.00713    0.05058
 40 Cu    0.00188    0.02935   -0.09209
 41 Cu   -0.00329   -0.00394   -0.04419
 42 Cu    0.02252   -0.00828   -0.02471
 43 Cu    0.00709    0.00387    0.00106
 44 Cu    0.00593    0.00781    0.01133
 45 Cu    0.00232   -0.00195    0.00452
 46 Cu    0.00007    0.00118    0.00261
 47 Cu    0.00196    0.00034   -0.00218
 48 H    -0.01185    0.02287   -0.00366
 49 H    -0.04857    0.00054   -0.08468
 50 H     0.01386   -0.00525   -0.01805
 51 H    -0.00388   -0.02183    0.00698
 52 H     0.00351   -0.00685   -0.00060
 53 H    -0.00952   -0.02887    0.01139
 54 H     0.00162    0.00661   -0.01364
 55 H    -0.00990   -0.01518    0.00020
 56 H    -0.00117   -0.01879   -0.00106
 57 H     0.01523   -0.00841    0.01497
 58 H    -0.02466    0.01225    0.01189
 59 H     0.00386    0.00181   -0.00400
 60 H    -0.00868   -0.01966   -0.00934
 61 H     0.00378    0.00465    0.00238
 62 H     0.01002    0.01599    0.04306
 63 H    -0.00459   -0.04549   -0.02504
 64 H    -0.00293   -0.00176   -0.00574
 65 O     0.04611   -0.00703    0.07532
 66 O     0.00211   -0.01163    0.00208
 67 O    -0.00823   -0.02204   -0.05638
 68 O    -0.04073   -0.00840   -0.00573
 69 O    -0.00031    0.00237   -0.01393
 70 O     0.00614   -0.00389    0.01012
 71 O    -0.00781    0.01365    0.01715
 72 O    -0.00020    0.01619    0.01135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    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     1.166628    1.482792   14.183048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455133    3.703400   14.192439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735891    1.482043   14.187691    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001387    3.711017   14.230303    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310770    4.444662   16.287754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020942    2.211518   16.295449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743656    4.439936   16.400247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449978    2.193759   16.271484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738264    5.921626   14.201427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019565    8.154787   14.190047    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302956    5.926985   14.195033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589166    8.159961   14.187955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574620    6.687255   16.268767    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304985    8.911904   16.287486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035205    6.686287   16.281678    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302787    1.479570   14.187204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602749    3.711031   14.206917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161675    4.448086   16.306752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593235    2.218759   16.274247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158874    5.931883   14.174681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449353    8.135281   14.202688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734082    8.891945   16.264365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444622    6.678490   16.322605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159850    8.895111   16.262948    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299686    1.217848   20.042491    ( 0.0000,  0.0000,  0.0000)
  49 H      7.002749    2.068005   19.157389    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889550    2.070447   21.058338    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972263    4.270956   19.962367    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406248    5.206530   17.235237    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656582    3.565588   20.084197    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984822    4.679662   19.035286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534613    1.284254   20.914091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289070    3.444000   20.316074    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451967    5.900444   20.789399    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744005    6.655947   20.960731    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808138    8.714239   20.047495    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012573    8.935998   19.050926    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613442    7.822597   20.446818    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981406    8.454422   18.969201    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711428    5.635745   20.446558    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629006    7.236270   20.541592    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485079    2.103964   20.016364    ( 0.0000,  0.0000,  0.0000)
  66 O      3.949511    4.227940   19.758223    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103671    8.682069   19.923674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914956    2.147163   21.242106    ( 0.0000,  0.0000,  0.0000)
  69 O      0.052258    6.776968   21.066210    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827823    8.741719   20.000311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134627    4.457224   19.985925    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167157    6.449394   20.832860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:19  -3.92   +inf  -266.432607    3             
iter:   2  14:11:37  -5.22  -3.45  -266.431872    2             
iter:   3  14:11:55  -5.89  -3.55  -266.431505    2             
iter:   4  14:12:12  -5.08  -3.59  -266.431256    3             
iter:   5  14:12:30  -5.91  -3.75  -266.430702    3             
iter:   6  14:12:48  -5.85  -3.92  -266.430694    3             
iter:   7  14:13:06  -6.26  -4.14  -266.430688    3             
iter:   8  14:13:24  -6.76  -4.35  -266.430685    2             
iter:   9  14:13:42  -6.62  -4.35  -266.430632    2             
iter:  10  14:13:59  -7.46  -4.48  -266.430635    2             

Converged after 10 iterations.

Dipole moment: (29.418730, 24.365161, -1.098389) |e|*Ang

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

Kinetic:       -607.855324
Potential:     +455.873493
External:        +0.000000
XC:            -125.086865
Entropy (-ST):   -0.539439
Local:          +10.907780
--------------------------
Free energy:   -266.700355
Extrapolated:  -266.430635

Fermi level: -3.22653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50606    0.23561
  0   295     -3.39556    0.21107
  0   296     -3.33735    0.18795
  0   297     -3.24734    0.13796

  1   294     -3.64132    0.24611
  1   295     -3.51544    0.23683
  1   296     -3.45428    0.22675
  1   297     -3.34001    0.18918


No gap

Forces in eV/Ang:
  0 Cu    0.01270   -0.00299    0.04108
  1 Cu    0.00306   -0.00809    0.04491
  2 Cu   -0.00803   -0.00331    0.03684
  3 Cu    0.00037    0.00537    0.04769
  4 Cu    0.03192    0.01150   -0.04202
  5 Cu    0.00508   -0.03177   -0.00401
  6 Cu   -0.01326    0.03300    0.09151
  7 Cu   -0.00311   -0.00701   -0.02880
  8 Cu   -0.00780    0.00225    0.00413
  9 Cu    0.00301   -0.00130    0.00716
 10 Cu    0.00708   -0.00299    0.00520
 11 Cu   -0.00057    0.00603   -0.01050
 12 Cu   -0.00316   -0.00245   -0.00584
 13 Cu   -0.00419    0.00426   -0.00788
 14 Cu    0.00106    0.00254   -0.00129
 15 Cu    0.00324    0.00355    0.00385
 16 Cu    0.00542   -0.00591    0.02533
 17 Cu    0.00728    0.00882    0.03923
 18 Cu    0.00026   -0.00372    0.05609
 19 Cu   -0.00473    0.01235    0.04496
 20 Cu    0.00152   -0.00383   -0.01943
 21 Cu    0.01123   -0.02641   -0.00484
 22 Cu   -0.03521   -0.01559   -0.06117
 23 Cu   -0.00394    0.00954   -0.00539
 24 Cu    0.00224   -0.00701    0.00953
 25 Cu    0.00201   -0.00641    0.00180
 26 Cu   -0.00598   -0.00890    0.00394
 27 Cu    0.00354   -0.00456    0.00489
 28 Cu    0.00076   -0.00562   -0.00448
 29 Cu   -0.00226   -0.00877    0.00401
 30 Cu   -0.00334    0.00574    0.05547
 31 Cu   -0.00222   -0.00085    0.04558
 32 Cu    0.00277    0.00172   -0.03746
 33 Cu   -0.01294    0.00736   -0.06172
 34 Cu   -0.00034    0.00345    0.00250
 35 Cu    0.00072    0.00867   -0.00468
 36 Cu   -0.00563   -0.00128    0.00313
 37 Cu    0.00460    0.00582   -0.00206
 38 Cu   -0.00413   -0.00438    0.05566
 39 Cu   -0.00121    0.00806    0.05261
 40 Cu    0.00297    0.03075   -0.08974
 41 Cu   -0.00292   -0.00325   -0.04126
 42 Cu    0.02246   -0.00729   -0.02401
 43 Cu    0.00562    0.00450    0.00089
 44 Cu    0.00287    0.01213    0.00591
 45 Cu    0.00233   -0.00148    0.00920
 46 Cu    0.00230   -0.00117    0.00290
 47 Cu    0.00631    0.00027   -0.00046
 48 H    -0.00537    0.01908   -0.00997
 49 H    -0.01834    0.00134   -0.03208
 50 H    -0.01459   -0.00543   -0.01334
 51 H    -0.00567   -0.02188    0.00760
 52 H    -0.00157   -0.00377    0.00016
 53 H    -0.00596   -0.01470    0.00576
 54 H     0.00036   -0.00041    0.00399
 55 H    -0.00962   -0.01195   -0.00597
 56 H    -0.00608   -0.00371   -0.00927
 57 H    -0.00407    0.01606    0.02156
 58 H    -0.00843    0.00747    0.00385
 59 H    -0.00654    0.00428   -0.00526
 60 H    -0.00476   -0.02141   -0.00633
 61 H    -0.00403   -0.00614   -0.00342
 62 H     0.00745    0.00668    0.01579
 63 H     0.00389   -0.02020   -0.01141
 64 H    -0.01103   -0.00624   -0.00668
 65 O     0.00284   -0.00911    0.02150
 66 O    -0.00179   -0.02734   -0.00018
 67 O    -0.00652   -0.00474   -0.01958
 68 O    -0.00423   -0.00423    0.01855
 69 O     0.00550   -0.02550   -0.01692
 70 O     0.00321   -0.01058    0.00277
 71 O    -0.00325    0.01892   -0.00260
 72 O    -0.00058   -0.01455    0.01291

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    H HO  H       |  
 |   HH      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.165760    1.481315   14.180083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448934    3.700799   14.188932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732913    1.482451   14.187381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.995708    3.711144   14.235102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302156    4.449715   16.282782    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013072    2.209545   16.301980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731891    4.440040   16.389062    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442435    2.190949   16.268945    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735699    5.920419   14.201601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022736    8.159754   14.189031    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299687    5.935208   14.193365    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593445    8.165666   14.187972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568434    6.692804   16.262065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304623    8.912117   16.288290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027782    6.691603   16.280253    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301490    1.482960   14.187857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598646    3.714212   14.205118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152948    4.447768   16.300267    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588936    2.217919   16.273445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158110    5.933389   14.173962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452788    8.132049   14.206759    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730972    8.892142   16.262736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437057    6.679676   16.326994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155814    8.895723   16.262370    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298606    1.200781   20.034696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992472    2.049875   19.153431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886098    2.042106   21.057381    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978327    4.256557   19.970263    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405425    5.197964   17.231476    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658940    3.538162   20.080911    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960754    4.681796   19.049256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536276    1.241069   20.909988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288439    3.413214   20.320304    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434346    5.890925   20.811196    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713668    6.642473   20.964271    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818058    8.684373   20.052785    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004289    8.897548   19.040470    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608157    7.820768   20.438304    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981317    8.430062   18.958469    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706949    5.596275   20.439089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626991    7.205983   20.528042    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490450    2.089459   20.009714    ( 0.0000,  0.0000,  0.0000)
  66 O      3.957853    4.214941   19.776488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107069    8.663385   19.908454    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906366    2.112629   21.229398    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025275    6.774228   21.060207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835219    8.722518   19.997431    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127744    4.437931   19.993494    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155213    6.417894   20.831521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:14:30  -2.72   +inf  -266.463267    4             
iter:   2  14:14:48  -3.88  -2.80  -266.448943    3             
iter:   3  14:15:06  -4.66  -2.89  -266.435156    3             
iter:   4  14:15:24  -3.95  -3.01  -266.431117    3             
iter:   5  14:15:42  -4.68  -3.17  -266.423823    2             
iter:   6  14:15:59  -4.63  -3.30  -266.423978    3             
iter:   7  14:16:17  -4.91  -3.56  -266.423324    3             
iter:   8  14:16:35  -5.57  -3.72  -266.422844    3             
iter:   9  14:16:53  -5.94  -3.75  -266.422271    2             
iter:  10  14:17:11  -6.60  -3.93  -266.422261    2             
iter:  11  14:17:28  -5.75  -3.91  -266.422182    3             
iter:  12  14:17:46  -6.94  -4.14  -266.422128    2             
iter:  13  14:18:04  -6.72  -4.32  -266.422115    2             
iter:  14  14:18:22  -7.46  -4.49  -266.422106    2             

Converged after 14 iterations.

Dipole moment: (31.338998, 25.524843, -1.100384) |e|*Ang

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

Kinetic:       -607.854522
Potential:     +455.835704
External:        +0.000000
XC:            -125.038606
Entropy (-ST):   -0.539695
Local:          +10.905165
--------------------------
Free energy:   -266.691954
Extrapolated:  -266.422106

Fermi level: -3.23010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51061    0.23574
  0   295     -3.39793    0.21067
  0   296     -3.34079    0.18788
  0   297     -3.25086    0.13793

  1   294     -3.64336    0.24605
  1   295     -3.51912    0.23684
  1   296     -3.45710    0.22659
  1   297     -3.34522    0.18993


No gap

Forces in eV/Ang:
  0 Cu    0.01234   -0.00334    0.03840
  1 Cu    0.00286   -0.00948    0.04110
  2 Cu   -0.00744   -0.00376    0.03341
  3 Cu    0.00072    0.00348    0.04358
  4 Cu    0.03442    0.00984   -0.04513
  5 Cu    0.00614   -0.03942   -0.00649
  6 Cu   -0.01993    0.03419    0.09048
  7 Cu   -0.00375   -0.00338   -0.03362
  8 Cu   -0.01556    0.01456    0.01226
  9 Cu    0.01298    0.00994    0.01373
 10 Cu    0.01826   -0.00296    0.00522
 11 Cu    0.01239    0.00584   -0.03656
 12 Cu    0.00209   -0.01771   -0.00127
 13 Cu    0.01402    0.01849   -0.03404
 14 Cu    0.02413   -0.00235    0.00029
 15 Cu    0.01359    0.02179    0.00212
 16 Cu    0.00525   -0.00564    0.02161
 17 Cu    0.00750    0.01009    0.03528
 18 Cu    0.00038   -0.00329    0.05187
 19 Cu   -0.00502    0.01348    0.04191
 20 Cu    0.00523    0.00461   -0.02690
 21 Cu    0.01123   -0.02799   -0.00319
 22 Cu   -0.03779   -0.01094   -0.06620
 23 Cu    0.00085    0.02084   -0.00974
 24 Cu   -0.01190   -0.01828    0.00632
 25 Cu    0.00493   -0.03825   -0.00091
 26 Cu   -0.02770   -0.02499   -0.01642
 27 Cu    0.00900   -0.02950    0.02282
 28 Cu   -0.01917    0.00934   -0.00533
 29 Cu   -0.00029   -0.02686    0.00018
 30 Cu   -0.00335    0.00548    0.05299
 31 Cu   -0.00245   -0.00236    0.04159
 32 Cu   -0.00265    0.00326   -0.04690
 33 Cu   -0.02039    0.00468   -0.07472
 34 Cu   -0.00799    0.00205    0.00353
 35 Cu   -0.00763   -0.00017   -0.00216
 36 Cu    0.00544    0.00733    0.01878
 37 Cu   -0.01105    0.02250   -0.01016
 38 Cu   -0.00407   -0.00392    0.05169
 39 Cu   -0.00107    0.00974    0.04947
 40 Cu    0.00758    0.03545   -0.09048
 41 Cu   -0.00117   -0.00098   -0.03892
 42 Cu    0.02103   -0.00420   -0.03104
 43 Cu   -0.00179    0.00304   -0.00022
 44 Cu   -0.01004    0.02764   -0.02211
 45 Cu    0.00281    0.00123    0.02072
 46 Cu    0.00941   -0.01734   -0.00164
 47 Cu    0.01770    0.00077    0.00634
 48 H     0.01644    0.01334   -0.02531
 49 H     0.11117    0.01504    0.17766
 50 H    -0.12622    0.00866    0.00824
 51 H    -0.01206   -0.00876    0.00549
 52 H    -0.01992    0.01137    0.00360
 53 H     0.00494    0.06220   -0.01170
 54 H     0.01673   -0.03673    0.08527
 55 H    -0.00606    0.03030   -0.02553
 56 H    -0.02604    0.08243   -0.04403
 57 H    -0.07675    0.13571    0.03864
 58 H     0.06638   -0.00387   -0.02703
 59 H    -0.04882    0.02220   -0.00636
 60 H     0.01175   -0.00908    0.03098
 61 H    -0.02869   -0.04793   -0.02038
 62 H    -0.00501   -0.02167   -0.08661
 63 H     0.03626    0.09907    0.04885
 64 H    -0.03877   -0.00723   -0.00118
 65 O    -0.17866   -0.03606   -0.13835
 66 O    -0.02952   -0.13115   -0.04840
 67 O     0.00032    0.02894    0.10084
 68 O     0.15650    0.04126    0.09609
 69 O     0.05659   -0.14078    0.00463
 70 O    -0.01757   -0.05005   -0.04226
 71 O     0.00778    0.04559   -0.07035
 72 O     0.00294   -0.09830    0.00645

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166501    1.482577   14.182616    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454231    3.703021   14.191929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735458    1.482102   14.187646    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000561    3.711036   14.231002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309516    4.445397   16.287030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019796    2.211231   16.296400    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741943    4.439951   16.398619    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448880    2.193350   16.271114    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737891    5.921451   14.201452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020026    8.155511   14.189900    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302480    5.928182   14.194790    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589789    8.160792   14.187957    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573719    6.688063   16.267791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304932    8.911935   16.287603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034124    6.687061   16.281471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302598    1.480063   14.187299    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602151    3.711494   14.206655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160405    4.448040   16.305808    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592610    2.218637   16.274131    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158763    5.932102   14.174576    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449853    8.134811   14.203280    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733629    8.891974   16.264128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443521    6.678662   16.323244    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159263    8.895200   16.262864    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299529    1.215363   20.041356    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001253    2.065366   19.156812    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889047    2.066321   21.058199    ( 0.0000,  0.0000,  0.0000)
  51 H      2.973146    4.268860   19.963516    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406128    5.205283   17.234690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656925    3.561595   20.083719    ( 0.0000,  0.0000,  0.0000)
  54 H      0.981319    4.679973   19.037320    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534855    1.277968   20.913493    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288978    3.439519   20.316689    ( 0.0000,  0.0000,  0.0000)
  57 H      0.449402    5.899059   20.792572    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739589    6.653986   20.961246    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809582    8.709892   20.048265    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011367    8.930401   19.049404    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612672    7.822331   20.445579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981393    8.450876   18.967638    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710776    5.629999   20.445471    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628713    7.231861   20.539620    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485861    2.101852   20.015396    ( 0.0000,  0.0000,  0.0000)
  66 O      3.950725    4.226048   19.760882    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104165    8.679349   19.921458    ( 0.0000,  0.0000,  0.0000)
  68 O      4.913705    2.142136   21.240256    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048330    6.776569   21.065336    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828900    8.738924   19.999891    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133625    4.454415   19.987026    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165419    6.444808   20.832665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:18:53  -2.86   +inf  -266.447636    3             
iter:   2  14:19:11  -4.28  -2.99  -266.440964    3             
iter:   3  14:19:28  -4.15  -3.06  -266.438284    3             
iter:   4  14:19:46  -4.63  -3.15  -266.438111    3             
iter:   5  14:20:04  -4.81  -3.14  -266.431502    3             
iter:   6  14:20:22  -5.01  -3.45  -266.432140    2             
iter:   7  14:20:40  -5.07  -3.61  -266.431370    3             
iter:   8  14:20:57  -5.94  -3.81  -266.431084    2             
iter:   9  14:21:15  -5.94  -3.87  -266.430824    2             
iter:  10  14:21:33  -6.29  -4.08  -266.430809    3             
iter:  11  14:21:51  -7.08  -4.32  -266.430766    2             
iter:  12  14:22:09  -6.48  -4.35  -266.430770    2             
iter:  13  14:22:27  -7.27  -4.35  -266.430771    2             
iter:  14  14:22:44  -6.86  -4.50  -266.430772    2             
iter:  15  14:23:02  -7.86  -4.61  -266.430782    2             

Converged after 15 iterations.

Dipole moment: (29.691091, 24.554586, -1.098550) |e|*Ang

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

Kinetic:       -607.885674
Potential:     +455.869507
External:        +0.000000
XC:            -125.080784
Entropy (-ST):   -0.539479
Local:          +10.935908
--------------------------
Free energy:   -266.700522
Extrapolated:  -266.430782

Fermi level: -3.22751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50725    0.23563
  0   295     -3.39639    0.21102
  0   296     -3.33827    0.18792
  0   297     -3.24836    0.13798

  1   294     -3.64214    0.24611
  1   295     -3.51645    0.23683
  1   296     -3.45516    0.22673
  1   297     -3.34122    0.18929


No gap

Forces in eV/Ang:
  0 Cu    0.01229   -0.00244    0.03895
  1 Cu    0.00285   -0.00659    0.04270
  2 Cu   -0.00807   -0.00276    0.03490
  3 Cu   -0.00002    0.00707    0.04559
  4 Cu    0.03149    0.01258   -0.04408
  5 Cu    0.00461   -0.03179   -0.00495
  6 Cu   -0.01403    0.03455    0.09026
  7 Cu   -0.00358   -0.00531   -0.03013
  8 Cu   -0.00873    0.00320    0.00620
  9 Cu    0.00307   -0.00032    0.00568
 10 Cu    0.00756   -0.00400    0.00578
 11 Cu    0.00050    0.00567   -0.01541
 12 Cu   -0.00171   -0.00373   -0.00579
 13 Cu   -0.00321    0.00472   -0.01268
 14 Cu    0.00134    0.00272   -0.00036
 15 Cu    0.00335    0.00467    0.00323
 16 Cu    0.00576   -0.00630    0.02310
 17 Cu    0.00753    0.00734    0.03705
 18 Cu   -0.00027   -0.00431    0.05421
 19 Cu   -0.00463    0.01077    0.04252
 20 Cu    0.00272   -0.00382   -0.02130
 21 Cu    0.01087   -0.02779   -0.00609
 22 Cu   -0.03504   -0.01585   -0.06335
 23 Cu   -0.00483    0.01208   -0.00663
 24 Cu   -0.00054   -0.00779    0.01048
 25 Cu    0.00300   -0.00990    0.00088
 26 Cu   -0.00751   -0.01047    0.00281
 27 Cu    0.00523   -0.00778    0.00488
 28 Cu   -0.00204   -0.00338   -0.00785
 29 Cu   -0.00313   -0.01029    0.00131
 30 Cu   -0.00285    0.00597    0.05326
 31 Cu   -0.00158    0.00057    0.04328
 32 Cu    0.00305    0.00280   -0.03956
 33 Cu   -0.01354    0.00817   -0.06517
 34 Cu   -0.00096    0.00316    0.00299
 35 Cu    0.00040    0.00739   -0.00547
 36 Cu   -0.00376    0.00072    0.00585
 37 Cu    0.00395    0.00768   -0.00478
 38 Cu   -0.00394   -0.00494    0.05372
 39 Cu   -0.00159    0.00646    0.05076
 40 Cu    0.00390    0.03039   -0.09019
 41 Cu   -0.00355   -0.00420   -0.04119
 42 Cu    0.02193   -0.00783   -0.02635
 43 Cu    0.00489    0.00513    0.00021
 44 Cu    0.00039    0.01432    0.00376
 45 Cu    0.00156   -0.00095    0.00879
 46 Cu    0.00218   -0.00414   -0.00054
 47 Cu    0.00813    0.00074   -0.00336
 48 H    -0.00353    0.02313   -0.01029
 49 H     0.00267    0.00798   -0.00083
 50 H    -0.02878    0.00335   -0.01032
 51 H    -0.00780   -0.01736    0.00590
 52 H    -0.00332   -0.00080   -0.00044
 53 H    -0.00496    0.00427    0.00406
 54 H     0.00980   -0.00682    0.01071
 55 H    -0.00866    0.00384   -0.00753
 56 H    -0.00972    0.01631   -0.01448
 57 H    -0.01039    0.03542    0.01846
 58 H     0.01032    0.00776   -0.00104
 59 H    -0.01488    0.01370   -0.00689
 60 H     0.00015   -0.00846    0.00099
 61 H    -0.00686   -0.01187   -0.00482
 62 H     0.00522    0.00915    0.00319
 63 H     0.01008    0.00771   -0.00138
 64 H    -0.01477    0.00233   -0.00269
 65 O    -0.02325   -0.00890   -0.00337
 66 O    -0.00886   -0.03826   -0.00864
 67 O    -0.00802   -0.00111    0.00037
 68 O     0.02082    0.00290    0.02960
 69 O     0.01222   -0.04788   -0.00695
 70 O    -0.00211   -0.02561   -0.00598
 71 O    -0.00424    0.02517   -0.01463
 72 O     0.01103   -0.02927    0.01321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166567    1.482717   14.182736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455372    3.702568   14.192411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737048    1.481561   14.188024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001111    3.711804   14.229473    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310412    4.444641   16.285647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020809    2.211578   16.294928    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742796    4.440255   16.398096    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450670    2.193556   16.271330    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738098    5.922597   14.200424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021206    8.154560   14.191019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303650    5.927500   14.194911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590330    8.159634   14.188459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575646    6.687042   16.267941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306600    8.911319   16.286641    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035213    6.685591   16.281690    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303525    1.480374   14.187320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603394    3.712557   14.205649    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160961    4.447691   16.305573    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594597    2.219171   16.273267    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160600    5.932742   14.174406    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451050    8.136486   14.204032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735606    8.891674   16.264984    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445147    6.678023   16.322866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161498    8.895349   16.262354    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296968    1.221147   20.040719    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003261    2.070587   19.151231    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885968    2.068889   21.051972    ( 0.0000,  0.0000,  0.0000)
  51 H      2.971666    4.268509   19.967437    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406691    5.203992   17.233822    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653892    3.565187   20.084439    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986791    4.679134   19.036171    ( 0.0000,  0.0000,  0.0000)
  55 H      4.531697    1.281870   20.912919    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287976    3.441384   20.317305    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452642    5.901940   20.791501    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744365    6.658810   20.962836    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807988    8.716408   20.048005    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010246    8.931662   19.048390    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614844    7.825880   20.445696    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981257    8.458347   18.968621    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713091    5.635130   20.445577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628627    7.236454   20.539711    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480902    2.105378   20.013446    ( 0.0000,  0.0000,  0.0000)
  66 O      3.948282    4.225569   19.760536    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103646    8.684830   19.922695    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912951    2.143713   21.242840    ( 0.0000,  0.0000,  0.0000)
  69 O      0.052957    6.778587   21.066249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827605    8.741662   19.999469    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131836    4.457404   19.987289    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166963    6.449818   20.832697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:33  -4.11   +inf  -266.432760    3             
iter:   2  14:23:51  -5.47  -3.59  -266.431920    3             
iter:   3  14:24:09  -5.58  -3.68  -266.431589    3             
iter:   4  14:24:27  -5.83  -3.76  -266.431718    2             
iter:   5  14:24:44  -5.87  -3.77  -266.431417    2             
iter:   6  14:25:02  -6.40  -4.12  -266.431381    2             
iter:   7  14:25:20  -6.38  -4.24  -266.431309    2             
iter:   8  14:25:38  -6.89  -4.43  -266.431290    2             
iter:   9  14:25:56  -7.29  -4.55  -266.431286    2             
iter:  10  14:26:13  -7.55  -4.70  -266.431292    2             

Converged after 10 iterations.

Dipole moment: (29.235936, 24.524128, -1.102660) |e|*Ang

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

Kinetic:       -607.683956
Potential:     +455.719462
External:        +0.000000
XC:            -125.127575
Entropy (-ST):   -0.539470
Local:          +10.930512
--------------------------
Free energy:   -266.701027
Extrapolated:  -266.431292

Fermi level: -3.23078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51061    0.23565
  0   295     -3.39985    0.21108
  0   296     -3.34126    0.18779
  0   297     -3.25146    0.13788

  1   294     -3.64558    0.24611
  1   295     -3.51979    0.23684
  1   296     -3.45832    0.22670
  1   297     -3.34463    0.18935


No gap

Forces in eV/Ang:
  0 Cu    0.01246   -0.00265    0.03869
  1 Cu    0.00304   -0.00687    0.04246
  2 Cu   -0.00792   -0.00294    0.03443
  3 Cu    0.00024    0.00644    0.04525
  4 Cu    0.03094    0.01090   -0.04477
  5 Cu    0.00560   -0.03100   -0.00422
  6 Cu   -0.01317    0.03345    0.08771
  7 Cu   -0.00243   -0.00714   -0.02881
  8 Cu   -0.00430    0.00445    0.00350
  9 Cu    0.00259    0.00231    0.00406
 10 Cu    0.00319    0.00002    0.00240
 11 Cu   -0.00018    0.00376   -0.00967
 12 Cu   -0.00219   -0.00532   -0.00336
 13 Cu    0.00098    0.00556   -0.00837
 14 Cu    0.00462   -0.00336   -0.00517
 15 Cu    0.00210    0.00551    0.00102
 16 Cu    0.00544   -0.00625    0.02302
 17 Cu    0.00721    0.00758    0.03693
 18 Cu    0.00027   -0.00407    0.05378
 19 Cu   -0.00463    0.01103    0.04268
 20 Cu    0.00246   -0.00331   -0.02044
 21 Cu    0.01204   -0.02591   -0.00902
 22 Cu   -0.03382   -0.01412   -0.06524
 23 Cu   -0.00072    0.00532   -0.00134
 24 Cu   -0.00076   -0.00459    0.00307
 25 Cu    0.00109   -0.00673    0.00009
 26 Cu   -0.00602   -0.00541   -0.00144
 27 Cu    0.00164   -0.00535    0.00420
 28 Cu   -0.00094    0.00082   -0.00247
 29 Cu   -0.00022   -0.00798   -0.00094
 30 Cu   -0.00320    0.00593    0.05329
 31 Cu   -0.00206    0.00027    0.04301
 32 Cu    0.00258    0.00155   -0.03860
 33 Cu   -0.01198    0.00774   -0.06533
 34 Cu   -0.00097    0.00131    0.00011
 35 Cu   -0.00014    0.00258   -0.00266
 36 Cu   -0.00114   -0.00112    0.00219
 37 Cu   -0.00088    0.00516   -0.00428
 38 Cu   -0.00419   -0.00469    0.05351
 39 Cu   -0.00130    0.00691    0.05046
 40 Cu    0.00469    0.03187   -0.08977
 41 Cu   -0.00199   -0.00154   -0.04161
 42 Cu    0.02207   -0.00935   -0.02746
 43 Cu    0.00129    0.00166    0.00049
 44 Cu   -0.00151    0.00798   -0.00263
 45 Cu    0.00123   -0.00012    0.00819
 46 Cu    0.00097   -0.00241    0.00042
 47 Cu    0.00291    0.00013    0.00166
 48 H    -0.00280    0.00528   -0.00736
 49 H    -0.00543    0.00491   -0.01498
 50 H     0.00396   -0.00376   -0.01211
 51 H    -0.00784   -0.01380    0.00390
 52 H    -0.00316    0.00121    0.00206
 53 H    -0.00508    0.00898    0.00356
 54 H     0.00287    0.00121   -0.01269
 55 H    -0.00682   -0.00369   -0.00366
 56 H    -0.00028   -0.00766    0.00099
 57 H    -0.00447    0.00615    0.01000
 58 H     0.00682   -0.00063   -0.00129
 59 H    -0.01054    0.00271   -0.00418
 60 H    -0.00191   -0.01765    0.01214
 61 H    -0.00574   -0.00993   -0.00293
 62 H     0.00328    0.00183   -0.00703
 63 H     0.00557    0.00067   -0.00249
 64 H    -0.00569   -0.01298    0.00231
 65 O    -0.02521   -0.00187    0.01605
 66 O    -0.02350   -0.00208   -0.01986
 67 O    -0.00214   -0.01964    0.00979
 68 O     0.00187   -0.00733    0.03554
 69 O     0.00839   -0.01577    0.00503
 70 O    -0.00519   -0.05759   -0.02173
 71 O    -0.00151    0.00336    0.01045
 72 O    -0.00480    0.00179    0.00447

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165168    1.483452   14.183276    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456563    3.702040   14.193844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739145    1.480626   14.188895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000904    3.713745   14.225537    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310157    4.443210   16.282903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021004    2.212818   16.291927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742363    4.441179   16.396283    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452293    2.194783   16.271696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737037    5.925291   14.198471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022399    8.152483   14.193304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304904    5.925765   14.195034    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589792    8.157081   14.189270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577761    6.685126   16.268361    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307992    8.910597   16.284766    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035242    6.682476   16.281807    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304213    1.481331   14.187464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604709    3.715022   14.203383    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160077    4.447198   16.305201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596443    2.220876   16.271822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163289    5.934187   14.174231    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452012    8.140503   14.205367    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737463    8.891322   16.267540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446250    6.677028   16.321919    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164158    8.895858   16.261486    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294485    1.227441   20.037852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003042    2.074576   19.144939    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881752    2.068152   21.045659    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968456    4.263571   19.972491    ( 0.0000,  0.0000,  0.0000)
  52 H      2.404470    5.202265   17.230827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650932    3.567809   20.086147    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990769    4.678503   19.036129    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528008    1.282632   20.912939    ( 0.0000,  0.0000,  0.0000)
  56 H      4.286357    3.441332   20.316729    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453739    5.903668   20.794545    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747105    6.661549   20.964283    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804941    8.719752   20.046979    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008652    8.925820   19.046434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614823    7.825119   20.444291    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981851    8.462792   18.968416    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716862    5.635441   20.444257    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626538    7.235192   20.538955    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473070    2.106751   20.012265    ( 0.0000,  0.0000,  0.0000)
  66 O      3.943447    4.220547   19.757909    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102053    8.685736   19.922963    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911840    2.140495   21.249952    ( 0.0000,  0.0000,  0.0000)
  69 O      0.055311    6.778841   21.068963    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825261    8.732145   19.997254    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129126    4.459599   19.988603    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167462    6.449721   20.833996    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:26:44  -3.84   +inf  -266.436222    3             
iter:   2  14:27:02  -5.09  -3.35  -266.433139    3             
iter:   3  14:27:20  -5.38  -3.49  -266.432446    3             
iter:   4  14:27:38  -5.44  -3.55  -266.431869    3             
iter:   5  14:27:56  -5.57  -3.74  -266.431711    2             
iter:   6  14:28:14  -6.11  -3.96  -266.431673    2             
iter:   7  14:28:31  -5.98  -4.04  -266.431585    2             
iter:   8  14:28:49  -6.93  -4.30  -266.431551    2             
iter:   9  14:29:07  -6.65  -4.48  -266.431489    2             
iter:  10  14:29:25  -7.01  -4.51  -266.431499    2             
iter:  11  14:29:43  -7.70  -4.70  -266.431490    2             

Converged after 11 iterations.

Dipole moment: (28.907167, 24.933354, -1.109476) |e|*Ang

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

Kinetic:       -607.484416
Potential:     +455.569820
External:        +0.000000
XC:            -125.173313
Entropy (-ST):   -0.539396
Local:          +10.926117
--------------------------
Free energy:   -266.701188
Extrapolated:  -266.431490

Fermi level: -3.23589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51584    0.23566
  0   295     -3.40539    0.21122
  0   296     -3.34578    0.18751
  0   297     -3.25622    0.13766

  1   294     -3.65103    0.24613
  1   295     -3.52495    0.23684
  1   296     -3.46335    0.22669
  1   297     -3.34968    0.18932


No gap

Forces in eV/Ang:
  0 Cu    0.01233   -0.00289    0.03865
  1 Cu    0.00314   -0.00690    0.04253
  2 Cu   -0.00772   -0.00315    0.03435
  3 Cu    0.00034    0.00623    0.04522
  4 Cu    0.02836    0.00834   -0.04616
  5 Cu    0.00591   -0.02853   -0.00185
  6 Cu   -0.01199    0.03214    0.08315
  7 Cu   -0.00132   -0.00998   -0.02454
  8 Cu    0.00597    0.00350   -0.00231
  9 Cu   -0.00017    0.00494   -0.00650
 10 Cu   -0.00547    0.00573   -0.00320
 11 Cu    0.00095   -0.00401    0.00368
 12 Cu   -0.00221   -0.00212    0.00461
 13 Cu    0.00647    0.00252   -0.00063
 14 Cu    0.01047   -0.00896   -0.00414
 15 Cu   -0.00021   -0.00184    0.00039
 16 Cu    0.00529   -0.00607    0.02305
 17 Cu    0.00707    0.00766    0.03710
 18 Cu    0.00047   -0.00385    0.05381
 19 Cu   -0.00466    0.01108    0.04280
 20 Cu    0.00141   -0.00361   -0.01893
 21 Cu    0.01255   -0.02222   -0.01494
 22 Cu   -0.03177   -0.01054   -0.06921
 23 Cu    0.00837   -0.00579    0.00470
 24 Cu   -0.00328    0.00611   -0.00874
 25 Cu   -0.00269    0.00377   -0.00227
 26 Cu    0.00177    0.00856   -0.00630
 27 Cu   -0.00667    0.00178    0.00474
 28 Cu    0.00084    0.00299    0.00568
 29 Cu    0.00688    0.00187    0.00060
 30 Cu   -0.00334    0.00571    0.05359
 31 Cu   -0.00229    0.00017    0.04298
 32 Cu    0.00223   -0.00058   -0.03569
 33 Cu   -0.00901    0.00740   -0.06575
 34 Cu   -0.00116   -0.00280   -0.00469
 35 Cu   -0.00190   -0.00899    0.00364
 36 Cu   -0.00300   -0.00261   -0.00205
 37 Cu   -0.00805   -0.00364   -0.00111
 38 Cu   -0.00428   -0.00444    0.05350
 39 Cu   -0.00120    0.00707    0.05044
 40 Cu    0.00623    0.03447   -0.08800
 41 Cu   -0.00139    0.00318   -0.04126
 42 Cu    0.02196   -0.01238   -0.02932
 43 Cu   -0.00684   -0.00242   -0.00087
 44 Cu   -0.00334   -0.00672   -0.01157
 45 Cu    0.00157   -0.00081    0.00345
 46 Cu    0.00008    0.00758    0.00291
 47 Cu   -0.00748   -0.00285    0.00751
 48 H     0.00253   -0.03690    0.00365
 49 H     0.00784    0.00406    0.01039
 50 H     0.03585   -0.01088   -0.00834
 51 H    -0.00815   -0.00578   -0.00468
 52 H     0.00231    0.00473    0.01253
 53 H    -0.01085    0.01254   -0.00084
 54 H    -0.00289    0.00267   -0.02199
 55 H    -0.00302   -0.01025    0.00642
 56 H     0.01330   -0.04769    0.02735
 57 H     0.01704   -0.05752   -0.01136
 58 H    -0.00013   -0.01283    0.00102
 59 H     0.00058   -0.02064   -0.00293
 60 H    -0.00429   -0.02660    0.03662
 61 H    -0.00623   -0.00863    0.00701
 62 H    -0.00152   -0.01153   -0.03031
 63 H    -0.00253   -0.01180   -0.00199
 64 H     0.01388   -0.04305    0.01526
 65 O    -0.02048    0.03834   -0.02252
 66 O    -0.03493    0.06404   -0.01389
 67 O     0.00331    0.01562    0.02590
 68 O    -0.04375    0.00507   -0.03478
 69 O    -0.01876    0.07302    0.00634
 70 O    -0.01007    0.03867   -0.03220
 71 O     0.00799   -0.01689    0.01888
 72 O    -0.02126    0.01995   -0.01841

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165866    1.483085   14.183007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455969    3.702303   14.193129    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738099    1.481092   14.188460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001007    3.712777   14.227500    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310284    4.443924   16.284272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020907    2.212199   16.293424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742579    4.440718   16.397187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451483    2.194171   16.271514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737566    5.923947   14.199445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021804    8.153519   14.192165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304279    5.926630   14.194973    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590060    8.158354   14.188866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576706    6.686081   16.268151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307298    8.910957   16.285701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035227    6.684029   16.281749    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303870    1.480854   14.187392    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604053    3.713793   14.204513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160518    4.447444   16.305387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595522    2.220026   16.272543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161948    5.933466   14.174319    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451532    8.138500   14.204701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736537    8.891497   16.266265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445700    6.677524   16.322391    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162832    8.895604   16.261919    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295723    1.224302   20.039282    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003151    2.072587   19.148077    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883854    2.068520   21.048808    ( 0.0000,  0.0000,  0.0000)
  51 H      2.970057    4.266034   19.969971    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405578    5.203127   17.232321    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652408    3.566501   20.085295    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988785    4.678818   19.036150    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529848    1.282252   20.912929    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287165    3.441358   20.317016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453192    5.902806   20.793027    ( 0.0000,  0.0000,  0.0000)
  58 H      6.745738    6.660183   20.963561    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806461    8.718085   20.047491    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009447    8.928733   19.047410    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614833    7.825498   20.444992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981555    8.460576   18.968518    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714981    5.635286   20.444915    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627580    7.235821   20.539332    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476976    2.106066   20.012854    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945859    4.223052   19.759219    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102848    8.685284   19.922829    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912394    2.142100   21.246405    ( 0.0000,  0.0000,  0.0000)
  69 O      0.054137    6.778714   21.067609    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826430    8.736891   19.998359    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130478    4.458504   19.987948    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167213    6.449769   20.833348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:30:14  -4.50   +inf  -266.432085    2             
iter:   2  14:30:32  -5.84  -3.75  -266.431985    2             
iter:   3  14:30:49  -5.85  -3.83  -266.431932    3             
iter:   4  14:31:07  -6.33  -4.06  -266.431802    2             
iter:   5  14:31:25  -6.72  -4.21  -266.431814    2             
iter:   6  14:31:43  -7.19  -4.29  -266.431811    2             
iter:   7  14:32:01  -6.40  -4.32  -266.431845    2             
iter:   8  14:32:18  -7.95  -4.64  -266.431829    2             

Converged after 8 iterations.

Dipole moment: (29.074242, 24.735245, -1.107243) |e|*Ang

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

Kinetic:       -607.602796
Potential:     +455.666348
External:        +0.000000
XC:            -125.146520
Entropy (-ST):   -0.539374
Local:          +10.920826
--------------------------
Free energy:   -266.701516
Extrapolated:  -266.431829

Fermi level: -3.23363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51340    0.23564
  0   295     -3.40279    0.21111
  0   296     -3.34387    0.18768
  0   297     -3.25412    0.13776

  1   294     -3.64855    0.24612
  1   295     -3.52269    0.23684
  1   296     -3.46106    0.22668
  1   297     -3.34751    0.18936


No gap

Forces in eV/Ang:
  0 Cu    0.01235   -0.00316    0.04160
  1 Cu    0.00284   -0.00765    0.04499
  2 Cu   -0.00776   -0.00344    0.03738
  3 Cu    0.00029    0.00566    0.04791
  4 Cu    0.03134    0.00921   -0.04539
  5 Cu    0.00592   -0.03032   -0.00351
  6 Cu   -0.01264    0.03309    0.08704
  7 Cu   -0.00201   -0.00858   -0.02620
  8 Cu   -0.00020    0.00359    0.00104
  9 Cu    0.00161    0.00349   -0.00073
 10 Cu    0.00040    0.00229    0.00078
 11 Cu    0.00281   -0.00071   -0.00279
 12 Cu   -0.00170   -0.00433    0.00406
 13 Cu    0.00428    0.00370   -0.00199
 14 Cu    0.00705   -0.00756   -0.00178
 15 Cu    0.00178    0.00106    0.00518
 16 Cu    0.00543   -0.00581    0.02499
 17 Cu    0.00743    0.00842    0.03916
 18 Cu   -0.00001   -0.00357    0.05568
 19 Cu   -0.00492    0.01199    0.04493
 20 Cu    0.00194   -0.00338   -0.01935
 21 Cu    0.01250   -0.02411   -0.01080
 22 Cu   -0.03351   -0.01223   -0.06602
 23 Cu    0.00585    0.00024    0.00076
 24 Cu   -0.00181    0.00168   -0.00262
 25 Cu   -0.00101   -0.00209   -0.00126
 26 Cu   -0.00273    0.00261   -0.00421
 27 Cu   -0.00451   -0.00329    0.00766
 28 Cu   -0.00156    0.00229    0.00496
 29 Cu    0.00508   -0.00164    0.00454
 30 Cu   -0.00329    0.00542    0.05613
 31 Cu   -0.00197   -0.00051    0.04561
 32 Cu    0.00247    0.00039   -0.03694
 33 Cu   -0.01195    0.00692   -0.06565
 34 Cu   -0.00115   -0.00033   -0.00133
 35 Cu   -0.00375   -0.00411    0.00123
 36 Cu   -0.00090   -0.00136    0.00511
 37 Cu   -0.00563    0.00156    0.00275
 38 Cu   -0.00394   -0.00418    0.05523
 39 Cu   -0.00127    0.00763    0.05264
 40 Cu    0.00602    0.03363   -0.08878
 41 Cu   -0.00213    0.00130   -0.04092
 42 Cu    0.02270   -0.00987   -0.02863
 43 Cu   -0.00412    0.00001   -0.00079
 44 Cu   -0.00144    0.00075   -0.00802
 45 Cu    0.00251   -0.00056    0.01094
 46 Cu    0.00098    0.00343    0.00458
 47 Cu   -0.00133   -0.00027    0.00953
 48 H     0.00319   -0.01965   -0.00085
 49 H     0.00139   -0.00019    0.00052
 50 H     0.02364   -0.00650   -0.00487
 51 H    -0.00691   -0.00831   -0.00362
 52 H    -0.00112    0.00241    0.00810
 53 H    -0.00500    0.00789    0.00013
 54 H    -0.00434    0.00283   -0.01644
 55 H    -0.00192   -0.00626    0.00110
 56 H     0.00729   -0.02811    0.01363
 57 H     0.00469   -0.02779   -0.00125
 58 H     0.00141   -0.01041   -0.00056
 59 H    -0.00370   -0.01321   -0.00370
 60 H    -0.00195   -0.01925    0.02476
 61 H    -0.00640   -0.00957    0.00323
 62 H     0.00079   -0.00813   -0.01844
 63 H     0.00104   -0.00522   -0.00017
 64 H     0.00496   -0.02802    0.00787
 65 O     0.00432    0.01002    0.00209
 66 O    -0.02038    0.00284   -0.00678
 67 O     0.00159    0.00789    0.00775
 68 O    -0.02549    0.00261   -0.01291
 69 O    -0.00555    0.02377    0.01244
 70 O    -0.00457   -0.02683   -0.02972
 71 O     0.00506   -0.00144    0.01676
 72 O    -0.01190   -0.00348   -0.01257

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163077    1.483797   14.183827    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455315    3.702446   14.194421    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737791    1.480683   14.189309    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999788    3.714015   14.225211    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308263    4.443138   16.283800    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018663    2.213376   16.291575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741083    4.441136   16.397659    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450042    2.195136   16.272720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735639    5.925907   14.198351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020275    8.152478   14.193730    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303260    5.925294   14.195216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587471    8.156920   14.189287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575192    6.684743   16.269673    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304922    8.910751   16.284995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033242    6.682384   16.282677    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302509    1.481559   14.187769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603062    3.715097   14.203933    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158702    4.447969   16.307769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593778    2.221562   16.272846    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161549    5.934456   14.174627    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450088    8.141071   14.205273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735035    8.891562   16.268860    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444355    6.677224   16.323372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161614    8.896046   16.262255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298385    1.220929   20.038059    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999267    2.068000   19.153511    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884328    2.065661   21.052661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968878    4.258349   19.966305    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405262    5.204159   17.233917    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655197    3.564288   20.085763    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983336    4.678717   19.036736    ( 0.0000,  0.0000,  0.0000)
  55 H      4.531238    1.278175   20.912591    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287183    3.436564   20.315026    ( 0.0000,  0.0000,  0.0000)
  57 H      0.449654    5.898949   20.797749    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740573    6.653957   20.961814    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805322    8.711648   20.045696    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011319    8.922285   19.048328    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610846    7.817078   20.443172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983559    8.452550   18.966559    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714643    5.625972   20.442406    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625479    7.225104   20.539847    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479915    2.102482   20.015486    ( 0.0000,  0.0000,  0.0000)
  66 O      3.944794    4.215686   19.755641    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101196    8.677682   19.921112    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912025    2.138290   21.247146    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048782    6.774530   21.068603    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825706    8.724539   19.997558    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130685    4.457842   19.987764    ( 0.0000,  0.0000,  0.0000)
  72 O      5.165604    6.438986   20.834322    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:49  -3.87   +inf  -266.434723    3             
iter:   2  14:33:07  -5.22  -3.39  -266.433124    3             
iter:   3  14:33:25  -5.43  -3.52  -266.432769    3             
iter:   4  14:33:43  -5.73  -3.64  -266.432899    3             
iter:   5  14:34:01  -5.58  -3.59  -266.432256    3             
iter:   6  14:34:18  -6.31  -3.89  -266.432214    3             
iter:   7  14:34:36  -5.94  -4.01  -266.432245    2             
iter:   8  14:34:54  -7.10  -4.29  -266.432196    2             
iter:   9  14:35:12  -6.51  -4.36  -266.432168    2             
iter:  10  14:35:30  -7.05  -4.55  -266.432174    2             
iter:  11  14:35:47  -7.97  -4.65  -266.432163    2             

Converged after 11 iterations.

Dipole moment: (29.588917, 25.084166, -1.103013) |e|*Ang

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

Kinetic:       -607.543130
Potential:     +455.592239
External:        +0.000000
XC:            -125.124780
Entropy (-ST):   -0.539384
Local:          +10.913201
--------------------------
Free energy:   -266.701855
Extrapolated:  -266.432163

Fermi level: -3.23054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51005    0.23560
  0   295     -3.40037    0.21133
  0   296     -3.34074    0.18766
  0   297     -3.25103    0.13777

  1   294     -3.64598    0.24614
  1   295     -3.51930    0.23681
  1   296     -3.45837    0.22677
  1   297     -3.34392    0.18914


No gap

Forces in eV/Ang:
  0 Cu    0.01227   -0.00326    0.03947
  1 Cu    0.00317   -0.00701    0.04312
  2 Cu   -0.00761   -0.00352    0.03513
  3 Cu    0.00032    0.00624    0.04581
  4 Cu    0.02765    0.00888   -0.04324
  5 Cu    0.00449   -0.02795    0.00028
  6 Cu   -0.01216    0.03296    0.08538
  7 Cu   -0.00252   -0.01003   -0.02217
  8 Cu    0.00927    0.00381   -0.00269
  9 Cu   -0.00122    0.00504   -0.00486
 10 Cu   -0.00789    0.00708   -0.00413
 11 Cu    0.00003   -0.00349    0.00599
 12 Cu   -0.00066    0.00032    0.00340
 13 Cu    0.00596    0.00312    0.00038
 14 Cu    0.00699   -0.00653   -0.00636
 15 Cu    0.00058   -0.00062   -0.00400
 16 Cu    0.00541   -0.00578    0.02386
 17 Cu    0.00732    0.00756    0.03795
 18 Cu    0.00049   -0.00349    0.05441
 19 Cu   -0.00481    0.01102    0.04358
 20 Cu   -0.00064   -0.00480   -0.01689
 21 Cu    0.01150   -0.02194   -0.01347
 22 Cu   -0.03276   -0.01080   -0.06584
 23 Cu    0.00773   -0.00894    0.00662
 24 Cu   -0.00164    0.00608   -0.01080
 25 Cu   -0.00164    0.00595   -0.00222
 26 Cu    0.00563    0.00899   -0.00480
 27 Cu   -0.00378    0.00205    0.00168
 28 Cu    0.00408    0.00169    0.00488
 29 Cu    0.00651    0.00134    0.00006
 30 Cu   -0.00335    0.00545    0.05416
 31 Cu   -0.00226    0.00024    0.04372
 32 Cu    0.00120   -0.00023   -0.03382
 33 Cu   -0.01063    0.00835   -0.06203
 34 Cu    0.00110   -0.00266   -0.00651
 35 Cu    0.00180   -0.00763    0.00482
 36 Cu    0.00156   -0.00067   -0.00529
 37 Cu   -0.00486   -0.00264   -0.00229
 38 Cu   -0.00436   -0.00401    0.05426
 39 Cu   -0.00124    0.00717    0.05128
 40 Cu    0.00530    0.03359   -0.08598
 41 Cu   -0.00310    0.00320   -0.04010
 42 Cu    0.02051   -0.01175   -0.02640
 43 Cu   -0.00501   -0.00446    0.00054
 44 Cu   -0.00243   -0.00921   -0.00849
 45 Cu    0.00079   -0.00254    0.00002
 46 Cu    0.00008    0.00740   -0.00060
 47 Cu   -0.00614   -0.00528    0.00415
 48 H     0.00563   -0.03481    0.00337
 49 H     0.02065    0.00467    0.03376
 50 H     0.01548   -0.01122   -0.00287
 51 H    -0.00702   -0.00569   -0.00411
 52 H    -0.00306    0.00067    0.00650
 53 H    -0.00459    0.01667    0.00045
 54 H    -0.00152    0.00435   -0.00890
 55 H    -0.00265   -0.01295    0.00574
 56 H     0.00990   -0.04736    0.02291
 57 H     0.01435   -0.04439   -0.00714
 58 H    -0.00123   -0.01048    0.00247
 59 H     0.00178   -0.02218   -0.00337
 60 H    -0.00449   -0.02714    0.02307
 61 H    -0.00423    0.00301    0.00414
 62 H    -0.00181   -0.01017   -0.02469
 63 H    -0.00542   -0.02658   -0.00588
 64 H     0.01404   -0.04207    0.01424
 65 O    -0.03032    0.03230   -0.04649
 66 O    -0.02902    0.06653   -0.00218
 67 O    -0.00225    0.00397    0.02324
 68 O    -0.02412    0.00404   -0.02760
 69 O    -0.01224    0.06424    0.00218
 70 O    -0.01061    0.05796   -0.01032
 71 O    -0.00033   -0.02319    0.00807
 72 O    -0.01908    0.01394   -0.01866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164133    1.483528   14.183517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455562    3.702392   14.193932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737908    1.480838   14.188988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000249    3.713546   14.226077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309028    4.443435   16.283978    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019512    2.212931   16.292275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741649    4.440978   16.397481    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450587    2.194771   16.272263    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736368    5.925165   14.198765    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020854    8.152872   14.193137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303646    5.925800   14.195124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588451    8.157463   14.189127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575765    6.685250   16.269097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305821    8.910829   16.285262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033993    6.683007   16.282326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303024    1.481292   14.187627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603437    3.714604   14.204152    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159389    4.447770   16.306867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594438    2.220981   16.272731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161700    5.934082   14.174510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450635    8.140098   14.205057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735603    8.891538   16.267878    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444864    6.677338   16.323001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162075    8.895879   16.262128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297377    1.222205   20.038522    ( 0.0000,  0.0000,  0.0000)
  49 H      7.000737    2.069736   19.151455    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884149    2.066743   21.051203    ( 0.0000,  0.0000,  0.0000)
  51 H      2.969324    4.261257   19.967692    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405381    5.203768   17.233313    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654142    3.565125   20.085586    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985398    4.678755   19.036514    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530712    1.279718   20.912719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287176    3.438378   20.315779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.450993    5.900408   20.795962    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742527    6.656313   20.962475    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805753    8.714084   20.046376    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010610    8.924725   19.047981    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612355    7.820264   20.443860    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982800    8.455587   18.967300    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714771    5.629496   20.443356    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626274    7.229160   20.539652    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478802    2.103838   20.014490    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945197    4.218473   19.756995    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101821    8.680559   19.921762    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912165    2.139732   21.246866    ( 0.0000,  0.0000,  0.0000)
  69 O      0.050809    6.776113   21.068227    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825980    8.729214   19.997861    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130606    4.458092   19.987833    ( 0.0000,  0.0000,  0.0000)
  72 O      5.166213    6.443067   20.833953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:18  -4.69   +inf  -266.433295    3             
iter:   2  14:36:36  -5.47  -3.64  -266.432941    2             
iter:   3  14:36:54  -6.38  -3.69  -266.432347    2             
iter:   4  14:37:12  -5.79  -3.97  -266.432306    3             
iter:   5  14:37:30  -6.56  -4.14  -266.432254    2             
iter:   6  14:37:47  -6.75  -4.30  -266.432214    2             
iter:   7  14:38:05  -6.30  -4.36  -266.432203    2             
iter:   8  14:38:23  -7.36  -4.67  -266.432190    2             
iter:   9  14:38:41  -7.13  -4.73  -266.432189    2             
iter:  10  14:38:59  -8.02  -4.92  -266.432190    2             

Converged after 10 iterations.

Dipole moment: (29.393048, 24.963789, -1.103879) |e|*Ang

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

Kinetic:       -607.668658
Potential:     +455.705660
External:        +0.000000
XC:            -125.124439
Entropy (-ST):   -0.539402
Local:          +10.924948
--------------------------
Free energy:   -266.701891
Extrapolated:  -266.432190

Fermi level: -3.23154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51118    0.23562
  0   295     -3.40116    0.21126
  0   296     -3.34178    0.18768
  0   297     -3.25205    0.13777

  1   294     -3.64674    0.24613
  1   295     -3.52038    0.23682
  1   296     -3.45924    0.22674
  1   297     -3.34505    0.18920


No gap

Forces in eV/Ang:
  0 Cu    0.01254   -0.00287    0.03962
  1 Cu    0.00304   -0.00776    0.04283
  2 Cu   -0.00782   -0.00315    0.03538
  3 Cu    0.00040    0.00565    0.04606
  4 Cu    0.02841    0.00831   -0.04503
  5 Cu    0.00485   -0.02865   -0.00135
  6 Cu   -0.01237    0.03209    0.08496
  7 Cu   -0.00255   -0.00973   -0.02457
  8 Cu    0.00558    0.00281   -0.00151
  9 Cu   -0.00027    0.00405   -0.00400
 10 Cu   -0.00539    0.00465   -0.00244
 11 Cu    0.00001   -0.00289    0.00242
 12 Cu   -0.00084   -0.00256    0.00025
 13 Cu    0.00533    0.00203   -0.00336
 14 Cu    0.00642   -0.00756   -0.00634
 15 Cu   -0.00015   -0.00106   -0.00277
 16 Cu    0.00534   -0.00606    0.02295
 17 Cu    0.00715    0.00845    0.03743
 18 Cu    0.00027   -0.00392    0.05399
 19 Cu   -0.00470    0.01197    0.04307
 20 Cu    0.00047   -0.00334   -0.01847
 21 Cu    0.01137   -0.02260   -0.01340
 22 Cu   -0.03270   -0.01104   -0.06686
 23 Cu    0.00621   -0.00479    0.00416
 24 Cu   -0.00166    0.00502   -0.00764
 25 Cu   -0.00145    0.00432   -0.00193
 26 Cu    0.00231    0.00716   -0.00450
 27 Cu   -0.00429    0.00152    0.00076
 28 Cu    0.00229    0.00339    0.00141
 29 Cu    0.00574    0.00114   -0.00201
 30 Cu   -0.00339    0.00570    0.05413
 31 Cu   -0.00222   -0.00060    0.04349
 32 Cu    0.00192   -0.00035   -0.03546
 33 Cu   -0.01059    0.00698   -0.06415
 34 Cu    0.00023   -0.00309   -0.00435
 35 Cu    0.00022   -0.00677    0.00325
 36 Cu    0.00008   -0.00203   -0.00345
 37 Cu   -0.00483   -0.00275   -0.00473
 38 Cu   -0.00408   -0.00450    0.05383
 39 Cu   -0.00115    0.00771    0.05090
 40 Cu    0.00538    0.03448   -0.08742
 41 Cu   -0.00291    0.00324   -0.04093
 42 Cu    0.02136   -0.01118   -0.02789
 43 Cu   -0.00447   -0.00173   -0.00043
 44 Cu   -0.00270   -0.00487   -0.00862
 45 Cu    0.00124   -0.00064    0.00013
 46 Cu   -0.00006    0.00606   -0.00026
 47 Cu   -0.00534   -0.00192    0.00287
 48 H     0.00134   -0.02603    0.00267
 49 H     0.01533    0.00644    0.01791
 50 H     0.01860   -0.00831   -0.00684
 51 H    -0.00729   -0.00390   -0.00122
 52 H    -0.00194    0.00121    0.00659
 53 H    -0.00685    0.01544    0.00110
 54 H     0.00151    0.00366   -0.01248
 55 H    -0.00253   -0.00843    0.00511
 56 H     0.00818   -0.03792    0.01998
 57 H     0.01254   -0.03614   -0.00738
 58 H     0.00201   -0.00816    0.00234
 59 H    -0.00046   -0.01635   -0.00308
 60 H    -0.00457   -0.02262    0.02312
 61 H    -0.00205    0.00189    0.00289
 62 H    -0.00181   -0.00514   -0.02135
 63 H    -0.00212   -0.01288   -0.00270
 64 H     0.01147   -0.03041    0.01119
 65 O    -0.03076    0.02146   -0.02731
 66 O    -0.03068    0.03293   -0.01748
 67 O     0.00590   -0.00122    0.01557
 68 O    -0.01928   -0.00153   -0.01381
 69 O    -0.00620    0.04192    0.00650
 70 O    -0.00430    0.00899   -0.02445
 71 O    -0.00174   -0.01979    0.01260
 72 O    -0.01776    0.01286   -0.01405

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163841    1.483907   14.183400    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454941    3.702421   14.193350    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737629    1.480950   14.189159    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999722    3.713719   14.225097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307771    4.443341   16.282808    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018961    2.213160   16.291555    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740577    4.440561   16.395068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449889    2.194466   16.272182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736457    5.925722   14.198584    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021081    8.153525   14.193110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303306    5.926532   14.194683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588667    8.158201   14.188723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574801    6.685194   16.268915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305866    8.910950   16.284852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033543    6.682773   16.282233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302761    1.481796   14.187367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602832    3.714985   14.203635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158266    4.447714   16.306709    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593579    2.221331   16.271663    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161511    5.934661   14.174394    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450930    8.140576   14.204819    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735719    8.891317   16.268978    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444156    6.677768   16.323853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161764    8.895840   16.262361    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295466    1.220356   20.035889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.000492    2.068751   19.148356    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882251    2.061375   21.047580    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967589    4.256537   19.970752    ( 0.0000,  0.0000,  0.0000)
  52 H      2.404959    5.202681   17.232814    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651884    3.563175   20.085669    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982776    4.678661   19.038500    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529523    1.272319   20.911288    ( 0.0000,  0.0000,  0.0000)
  56 H      4.286582    3.432345   20.316948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448407    5.898601   20.800408    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739286    6.654217   20.963079    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805207    8.708803   20.045819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008717    8.914764   19.045714    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610351    7.819556   20.442298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983408    8.453206   18.964906    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714771    5.621892   20.442333    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625083    7.221184   20.538139    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476071    2.102007   20.012116    ( 0.0000,  0.0000,  0.0000)
  66 O      3.943207    4.214377   19.759561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101446    8.678403   19.919591    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910200    2.133178   21.245147    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047710    6.775985   21.067974    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825311    8.723703   19.996066    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129135    4.455705   19.989239    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164807    6.436149   20.833864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:30  -4.21   +inf  -266.434640    3             
iter:   2  14:39:48  -5.28  -3.51  -266.434023    2             
iter:   3  14:40:05  -6.11  -3.60  -266.433397    2             
iter:   4  14:40:23  -5.34  -3.79  -266.433205    3             
iter:   5  14:40:41  -6.25  -3.87  -266.432979    2             
iter:   6  14:40:59  -6.18  -4.00  -266.432978    2             
iter:   7  14:41:16  -6.53  -4.30  -266.432978    2             
iter:   8  14:41:34  -7.18  -4.43  -266.432987    2             
iter:   9  14:41:52  -7.42  -4.48  -266.432962    2             

Converged after 9 iterations.

Dipole moment: (29.606353, 25.326346, -1.104868) |e|*Ang

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

Kinetic:       -607.753461
Potential:     +455.805814
External:        +0.000000
XC:            -125.116661
Entropy (-ST):   -0.539370
Local:          +10.901031
--------------------------
Free energy:   -266.702647
Extrapolated:  -266.432962

Fermi level: -3.23265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51247    0.23564
  0   295     -3.40236    0.21129
  0   296     -3.34279    0.18763
  0   297     -3.25311    0.13774

  1   294     -3.64774    0.24612
  1   295     -3.52166    0.23684
  1   296     -3.46039    0.22675
  1   297     -3.34619    0.18921


No gap

Forces in eV/Ang:
  0 Cu    0.01279   -0.00232    0.03909
  1 Cu    0.00332   -0.00720    0.04303
  2 Cu   -0.00807   -0.00253    0.03469
  3 Cu    0.00047    0.00596    0.04606
  4 Cu    0.02847    0.00783   -0.04670
  5 Cu    0.00504   -0.02649   -0.00238
  6 Cu   -0.01283    0.03217    0.08220
  7 Cu   -0.00240   -0.00780   -0.02554
  8 Cu    0.00652    0.00286   -0.00175
  9 Cu    0.00059    0.00459   -0.00299
 10 Cu   -0.00478    0.00561   -0.00336
 11 Cu    0.00126   -0.00332    0.00301
 12 Cu    0.00090   -0.00185    0.00781
 13 Cu    0.00639   -0.00013    0.00430
 14 Cu    0.00815   -0.00428    0.00174
 15 Cu    0.00121   -0.00084    0.00198
 16 Cu    0.00512   -0.00666    0.02314
 17 Cu    0.00672    0.00799    0.03706
 18 Cu    0.00082   -0.00446    0.05399
 19 Cu   -0.00446    0.01134    0.04292
 20 Cu    0.00005   -0.00279   -0.02036
 21 Cu    0.01174   -0.02332   -0.01566
 22 Cu   -0.03347   -0.01187   -0.06853
 23 Cu    0.00432   -0.00680    0.00444
 24 Cu   -0.00296    0.00388   -0.00621
 25 Cu   -0.00037    0.00114   -0.00125
 26 Cu    0.00103    0.00496   -0.00182
 27 Cu   -0.00264    0.00283    0.00461
 28 Cu    0.00039    0.00372    0.00770
 29 Cu    0.00531    0.00251    0.00181
 30 Cu   -0.00341    0.00633    0.05408
 31 Cu   -0.00262   -0.00019    0.04356
 32 Cu    0.00092    0.00170   -0.03753
 33 Cu   -0.01137    0.00701   -0.06627
 34 Cu   -0.00040   -0.00364   -0.00533
 35 Cu    0.00163   -0.00611    0.00312
 36 Cu    0.00137   -0.00162   -0.00043
 37 Cu   -0.00385   -0.00467    0.00315
 38 Cu   -0.00441   -0.00511    0.05373
 39 Cu   -0.00097    0.00724    0.05036
 40 Cu    0.00503    0.03456   -0.08945
 41 Cu   -0.00134    0.00331   -0.04245
 42 Cu    0.02168   -0.01238   -0.02869
 43 Cu   -0.00374   -0.00465    0.00144
 44 Cu   -0.00328   -0.00571   -0.00369
 45 Cu    0.00100    0.00168   -0.00208
 46 Cu    0.00196    0.00238   -0.00093
 47 Cu   -0.00538   -0.00087    0.00453
 48 H    -0.00493   -0.01565    0.00033
 49 H     0.00008    0.00383   -0.00822
 50 H     0.00461   -0.01295   -0.00659
 51 H    -0.01477   -0.00980    0.00171
 52 H    -0.00211    0.00205    0.00617
 53 H    -0.00836    0.00966    0.00080
 54 H    -0.00165    0.00285   -0.00374
 55 H    -0.00249   -0.00497    0.00273
 56 H    -0.01082   -0.01938    0.00173
 57 H     0.00432   -0.01797   -0.00170
 58 H     0.00336   -0.01028   -0.00063
 59 H    -0.00176   -0.01826   -0.00540
 60 H     0.00035   -0.02648   -0.00644
 61 H    -0.00266   -0.00268   -0.00391
 62 H    -0.00156   -0.01051   -0.01680
 63 H    -0.00463   -0.02180   -0.00031
 64 H    -0.00028   -0.02590    0.00791
 65 O     0.00464    0.01085    0.00326
 66 O    -0.00921    0.02154   -0.00559
 67 O    -0.00396    0.00736    0.01607
 68 O    -0.01130    0.00415   -0.00973
 69 O    -0.00828    0.02834    0.00015
 70 O    -0.00620    0.03642    0.01904
 71 O    -0.00129   -0.01131    0.00380
 72 O    -0.00472   -0.00766   -0.01091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.162673    1.485423   14.182931    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452454    3.702535   14.191020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736515    1.481398   14.189843    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997612    3.714412   14.221176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302742    4.442963   16.278128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016755    2.214075   16.288678    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736289    4.438892   16.385417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447098    2.193245   16.271858    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736811    5.927946   14.197862    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021991    8.156140   14.193002    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301948    5.929463   14.192921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589530    8.161153   14.187105    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.570944    6.684973   16.268185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306046    8.911435   16.283209    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031741    6.681837   16.281864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301708    1.483815   14.186330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600412    3.716511   14.201564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153774    4.447489   16.306077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590145    2.222734   16.267392    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160755    5.936977   14.173929    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452110    8.142486   14.203869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736184    8.890432   16.273378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441322    6.679489   16.327262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160520    8.895685   16.263291    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287819    1.212961   20.025356    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999514    2.064813   19.135960    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874658    2.039901   21.033088    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960647    4.237657   19.982990    ( 0.0000,  0.0000,  0.0000)
  52 H      2.403270    5.198331   17.230819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642855    3.555372   20.086001    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972285    4.678287   19.046444    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524768    1.242722   20.905564    ( 0.0000,  0.0000,  0.0000)
  56 H      4.284207    3.408215   20.321626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438065    5.891373   20.818192    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726319    6.645833   20.965496    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803024    8.687677   20.043594    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001142    8.874920   19.036647    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602338    7.816722   20.436047    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985837    8.443681   18.955327    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714772    5.591473   20.438243    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620316    7.189280   20.532084    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465145    2.094680   20.002621    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935248    4.197994   19.769824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099947    8.669779   19.910908    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902342    2.106966   21.238274    ( 0.0000,  0.0000,  0.0000)
  69 O      0.035317    6.775472   21.066961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822635    8.701661   19.988884    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123248    4.446157   19.994861    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159185    6.408479   20.833508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:23  -3.02   +inf  -266.453839    4             
iter:   2  14:42:41  -4.10  -2.93  -266.446672    3             
iter:   3  14:42:59  -4.95  -2.99  -266.436846    3             
iter:   4  14:43:17  -4.17  -3.20  -266.434237    3             
iter:   5  14:43:34  -5.18  -3.29  -266.431316    3             
iter:   6  14:43:52  -4.93  -3.41  -266.431070    2             
iter:   7  14:44:10  -5.30  -3.71  -266.430623    3             
iter:   8  14:44:28  -5.85  -3.81  -266.430599    3             
iter:   9  14:44:46  -6.72  -3.90  -266.430471    2             
iter:  10  14:45:03  -6.06  -3.97  -266.430281    3             
iter:  11  14:45:21  -6.55  -4.32  -266.430278    2             
iter:  12  14:45:39  -6.75  -4.21  -266.430295    2             
iter:  13  14:45:57  -7.91  -4.46  -266.430278    2             

Converged after 13 iterations.

Dipole moment: (30.456117, 26.587303, -1.107377) |e|*Ang

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

Kinetic:       -607.493891
Potential:     +455.566963
External:        +0.000000
XC:            -125.142137
Entropy (-ST):   -0.539368
Local:          +10.908472
--------------------------
Free energy:   -266.699962
Extrapolated:  -266.430278

Fermi level: -3.23535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51548    0.23569
  0   295     -3.40559    0.21146
  0   296     -3.34531    0.18754
  0   297     -3.25597    0.13784

  1   294     -3.64995    0.24610
  1   295     -3.52473    0.23688
  1   296     -3.46333    0.22680
  1   297     -3.34893    0.18922


No gap

Forces in eV/Ang:
  0 Cu    0.01188   -0.00313    0.03792
  1 Cu    0.00261   -0.00817    0.04042
  2 Cu   -0.00731   -0.00337    0.03394
  3 Cu    0.00030    0.00526    0.04434
  4 Cu    0.02456    0.00545   -0.05103
  5 Cu    0.00387   -0.02649   -0.00213
  6 Cu   -0.01307    0.03244    0.07498
  7 Cu   -0.00518   -0.00809   -0.02626
  8 Cu    0.00930   -0.00170   -0.00465
  9 Cu    0.00136    0.01130    0.00378
 10 Cu   -0.00784    0.00509   -0.00689
 11 Cu    0.00162    0.00016    0.00542
 12 Cu    0.00915    0.00383    0.01010
 13 Cu    0.00555   -0.00568    0.00711
 14 Cu    0.00029    0.00882    0.00920
 15 Cu    0.00041    0.00311   -0.00183
 16 Cu    0.00547   -0.00597    0.02137
 17 Cu    0.00780    0.00877    0.03620
 18 Cu   -0.00022   -0.00379    0.05236
 19 Cu   -0.00527    0.01213    0.04165
 20 Cu    0.00048    0.00029   -0.02250
 21 Cu    0.01001   -0.01927   -0.02005
 22 Cu   -0.03173   -0.00777   -0.07001
 23 Cu   -0.00779   -0.00925    0.00435
 24 Cu   -0.00970   -0.00294   -0.00615
 25 Cu    0.00384   -0.00437    0.00056
 26 Cu    0.00043   -0.00517    0.00278
 27 Cu    0.00765    0.00563    0.00158
 28 Cu   -0.00590    0.00184    0.01573
 29 Cu   -0.00256    0.01049    0.00340
 30 Cu   -0.00320    0.00563    0.05275
 31 Cu   -0.00175   -0.00104    0.04140
 32 Cu    0.00192    0.00228   -0.04077
 33 Cu   -0.01269    0.00674   -0.07112
 34 Cu   -0.00080   -0.00844   -0.01163
 35 Cu    0.00704   -0.00015    0.00272
 36 Cu    0.00798    0.00352   -0.00908
 37 Cu    0.00286   -0.00897    0.01427
 38 Cu   -0.00371   -0.00444    0.05269
 39 Cu   -0.00122    0.00814    0.05008
 40 Cu    0.00727    0.03608   -0.09036
 41 Cu   -0.00142    0.00504   -0.04225
 42 Cu    0.02074   -0.00816   -0.02782
 43 Cu    0.00004   -0.00797    0.00730
 44 Cu   -0.00858   -0.01018    0.00660
 45 Cu   -0.00807   -0.00069   -0.01368
 46 Cu    0.00472   -0.00919   -0.00687
 47 Cu   -0.00140   -0.00284    0.00067
 48 H    -0.02772    0.03784    0.00766
 49 H    -0.05646    0.00435   -0.09858
 50 H    -0.04018    0.00050    0.01415
 51 H    -0.03638   -0.00028    0.00569
 52 H    -0.00012    0.00878    0.00312
 53 H    -0.00698    0.00221    0.00293
 54 H     0.01050   -0.00101    0.02364
 55 H     0.00689    0.05399    0.00371
 56 H    -0.08280    0.08986   -0.06849
 57 H    -0.01217    0.07513   -0.00814
 58 H     0.02746   -0.00445   -0.00994
 59 H    -0.00312   -0.00413   -0.00966
 60 H     0.02540    0.01613   -0.10227
 61 H     0.01348   -0.00995   -0.02640
 62 H    -0.00755   -0.01217    0.01371
 63 H    -0.01513   -0.00687    0.01870
 64 H    -0.04140    0.04802   -0.00023
 65 O     0.11205   -0.04844    0.12778
 66 O     0.06999   -0.07006    0.02462
 67 O    -0.02787    0.01350    0.00166
 68 O     0.04332    0.00991    0.00927
 69 O    -0.00392   -0.05412   -0.01114
 70 O    -0.00928    0.08108    0.16183
 71 O    -0.00693    0.00733   -0.01334
 72 O     0.03933   -0.07601    0.00336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163536    1.484302   14.183277    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454292    3.702451   14.192742    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737339    1.481067   14.189337    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999171    3.713900   14.224074    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306459    4.443242   16.281587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018385    2.213398   16.290805    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739459    4.440125   16.392550    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449161    2.194147   16.272098    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736549    5.926302   14.198396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021318    8.154207   14.193082    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302952    5.927297   14.194223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588892    8.158971   14.188301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573795    6.685137   16.268724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305913    8.911077   16.284423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033073    6.682529   16.282137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302486    1.482323   14.187097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602201    3.715383   14.203095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157094    4.447655   16.306544    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592683    2.221697   16.270549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161314    5.935265   14.174273    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451238    8.141074   14.204571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735840    8.891086   16.270126    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443416    6.678217   16.324742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161439    8.895799   16.262603    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293471    1.218427   20.033141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.000237    2.067724   19.145122    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880270    2.055772   21.043799    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965778    4.251612   19.973945    ( 0.0000,  0.0000,  0.0000)
  52 H      2.404518    5.201546   17.232294    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649528    3.561139   20.085756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980038    4.678564   19.040573    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528283    1.264597   20.909794    ( 0.0000,  0.0000,  0.0000)
  56 H      4.285963    3.426050   20.318169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.445709    5.896716   20.805047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735903    6.652030   20.963710    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804638    8.703291   20.045239    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006740    8.904369   19.043348    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608261    7.818816   20.440667    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984041    8.450721   18.962407    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714771    5.613956   20.441266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623839    7.212860   20.536559    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473220    2.100095   20.009639    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941131    4.210103   19.762238    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101055    8.676153   19.917326    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908150    2.126340   21.243354    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044477    6.775851   21.067710    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824613    8.717952   19.994192    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127599    4.453214   19.990706    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163340    6.428930   20.833771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:46:28  -3.29   +inf  -266.437201    3             
iter:   2  14:46:46  -4.72  -3.25  -266.436139    3             
iter:   3  14:47:03  -5.18  -3.29  -266.436631    2             
iter:   4  14:47:21  -4.68  -3.26  -266.434915    2             
iter:   5  14:47:39  -5.45  -3.52  -266.433494    3             
iter:   6  14:47:57  -5.68  -3.67  -266.433380    3             
iter:   7  14:48:15  -5.67  -3.82  -266.433273    3             
iter:   8  14:48:32  -6.44  -4.09  -266.433169    2             
iter:   9  14:48:50  -6.27  -4.18  -266.433173    2             
iter:  10  14:49:08  -6.58  -4.26  -266.433208    2             
iter:  11  14:49:26  -7.25  -4.43  -266.433182    2             
iter:  12  14:49:44  -6.97  -4.65  -266.433165    2             
iter:  13  14:50:01  -7.17  -4.79  -266.433162    2             
iter:  14  14:50:19  -7.96  -4.85  -266.433157    2             

Converged after 14 iterations.

Dipole moment: (29.828520, 25.685462, -1.105684) |e|*Ang

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

Kinetic:       -607.701646
Potential:     +455.742982
External:        +0.000000
XC:            -125.122241
Entropy (-ST):   -0.539372
Local:          +10.917434
--------------------------
Free energy:   -266.702843
Extrapolated:  -266.433157

Fermi level: -3.23333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51327    0.23566
  0   295     -3.40321    0.21134
  0   296     -3.34343    0.18761
  0   297     -3.25386    0.13778

  1   294     -3.64830    0.24612
  1   295     -3.52243    0.23685
  1   296     -3.46117    0.22677
  1   297     -3.34686    0.18920


No gap

Forces in eV/Ang:
  0 Cu    0.01279   -0.00287    0.03947
  1 Cu    0.00335   -0.00741    0.04347
  2 Cu   -0.00809   -0.00310    0.03498
  3 Cu    0.00046    0.00588    0.04641
  4 Cu    0.02786    0.00735   -0.04812
  5 Cu    0.00496   -0.02650   -0.00211
  6 Cu   -0.01312    0.03243    0.08013
  7 Cu   -0.00285   -0.00789   -0.02551
  8 Cu    0.00695    0.00107   -0.00112
  9 Cu    0.00066    0.00603   -0.00122
 10 Cu   -0.00515    0.00443   -0.00316
 11 Cu    0.00170   -0.00286    0.00412
 12 Cu    0.00317    0.00004    0.00679
 13 Cu    0.00570   -0.00245    0.00313
 14 Cu    0.00571   -0.00132    0.00264
 15 Cu    0.00173   -0.00042    0.00007
 16 Cu    0.00519   -0.00610    0.02361
 17 Cu    0.00676    0.00811    0.03746
 18 Cu    0.00079   -0.00385    0.05433
 19 Cu   -0.00447    0.01142    0.04329
 20 Cu    0.00007   -0.00221   -0.02116
 21 Cu    0.01168   -0.02224   -0.01738
 22 Cu   -0.03329   -0.01074   -0.06911
 23 Cu    0.00105   -0.00659    0.00527
 24 Cu   -0.00484    0.00254   -0.00466
 25 Cu    0.00094    0.00027   -0.00032
 26 Cu    0.00057    0.00237    0.00097
 27 Cu    0.00017    0.00426    0.00193
 28 Cu   -0.00138    0.00336    0.00664
 29 Cu    0.00383    0.00493   -0.00055
 30 Cu   -0.00336    0.00570    0.05455
 31 Cu   -0.00260   -0.00037    0.04396
 32 Cu    0.00061    0.00183   -0.03851
 33 Cu   -0.01200    0.00734   -0.06757
 34 Cu   -0.00065   -0.00545   -0.00546
 35 Cu    0.00293   -0.00503    0.00332
 36 Cu    0.00448    0.00071   -0.00335
 37 Cu   -0.00219   -0.00665    0.00488
 38 Cu   -0.00445   -0.00451    0.05419
 39 Cu   -0.00100    0.00740    0.05076
 40 Cu    0.00533    0.03468   -0.08971
 41 Cu   -0.00095    0.00366   -0.04227
 42 Cu    0.02135   -0.01114   -0.02885
 43 Cu   -0.00303   -0.00498    0.00316
 44 Cu   -0.00444   -0.00663    0.00038
 45 Cu   -0.00106    0.00202   -0.00714
 46 Cu    0.00191   -0.00100   -0.00548
 47 Cu   -0.00464   -0.00136    0.00157
 48 H    -0.01054   -0.00047    0.00348
 49 H    -0.01465    0.00370   -0.02883
 50 H    -0.00490   -0.00622    0.00085
 51 H    -0.01855   -0.00488    0.00123
 52 H    -0.00151    0.00373    0.00417
 53 H    -0.00667    0.00981    0.00070
 54 H     0.00299    0.00142    0.00216
 55 H     0.00316    0.01658    0.00501
 56 H    -0.03021    0.01323   -0.01711
 57 H     0.00202    0.00606   -0.00623
 58 H     0.01229   -0.00844   -0.00268
 59 H    -0.00169   -0.01311   -0.00760
 60 H     0.00818   -0.00914   -0.03024
 61 H     0.00330   -0.00242   -0.00975
 62 H    -0.00351   -0.00915   -0.00658
 63 H    -0.00788   -0.01112    0.00474
 64 H    -0.01067    0.00105    0.00573
 65 O     0.03385   -0.00695    0.03064
 66 O     0.00685   -0.00478   -0.00223
 67 O    -0.00951    0.00374    0.01583
 68 O     0.00746    0.00507   -0.01023
 69 O    -0.00687   -0.00300    0.01109
 70 O    -0.01118    0.00616    0.04355
 71 O    -0.01067    0.00118   -0.00617
 72 O     0.00757   -0.02140   -0.00824

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.163872    1.484930   14.183344    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453817    3.703439   14.192351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736375    1.481771   14.189212    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998707    3.713778   14.223909    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305356    4.443330   16.281590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018205    2.213570   16.290447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738883    4.439840   16.392319    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448521    2.194167   16.271893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736558    5.926035   14.199058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020604    8.154918   14.192504    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302644    5.927703   14.193857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588709    8.159768   14.188052    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572777    6.685718   16.268848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305327    8.911639   16.284781    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032771    6.682974   16.281812    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301973    1.482054   14.186395    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601796    3.714994   14.203239    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155844    4.447568   16.305617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591418    2.221365   16.270239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160498    5.935167   14.174460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450595    8.140737   14.204242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735257    8.891199   16.270062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442666    6.678505   16.324598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160399    8.895602   16.262866    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293147    1.215379   20.032823    ( 0.0000,  0.0000,  0.0000)
  49 H      6.998531    2.066716   19.147055    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880167    2.052262   21.045781    ( 0.0000,  0.0000,  0.0000)
  51 H      2.963195    4.248004   19.972312    ( 0.0000,  0.0000,  0.0000)
  52 H      2.402385    5.201229   17.231799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648877    3.560427   20.086088    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978431    4.679003   19.041413    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528499    1.261515   20.911657    ( 0.0000,  0.0000,  0.0000)
  56 H      4.282772    3.422703   20.315316    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443766    5.895005   20.807857    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733581    6.648148   20.963470    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804218    8.696874   20.044531    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007491    8.896863   19.043829    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606470    7.815668   20.439070    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984181    8.445882   18.961361    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713530    5.607262   20.439213    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622465    7.206124   20.537227    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474256    2.097908   20.010688    ( 0.0000,  0.0000,  0.0000)
  66 O      3.938653    4.207522   19.759956    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100210    8.672209   19.916541    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907667    2.124457   21.242793    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041618    6.774345   21.068804    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824122    8.714292   19.995466    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126700    4.452424   19.991043    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162155    6.421624   20.832750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:50:50  -4.40   +inf  -266.434216    2             
iter:   2  14:51:08  -5.85  -3.77  -266.433973    2             
iter:   3  14:51:26  -5.72  -3.85  -266.433828    2             
iter:   4  14:51:44  -5.98  -3.91  -266.434005    2             
iter:   5  14:52:01  -6.32  -3.88  -266.433702    3             
iter:   6  14:52:19  -6.62  -4.29  -266.433669    2             
iter:   7  14:52:37  -6.39  -4.40  -266.433664    2             
iter:   8  14:52:55  -7.38  -4.59  -266.433650    2             
iter:   9  14:53:13  -7.21  -4.69  -266.433640    2             
iter:  10  14:53:31  -7.46  -4.85  -266.433639    2             

Converged after 10 iterations.

Dipole moment: (30.076896, 25.872678, -1.104379) |e|*Ang

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

Kinetic:       -607.641296
Potential:     +455.689293
External:        +0.000000
XC:            -125.122260
Entropy (-ST):   -0.539360
Local:          +10.910303
--------------------------
Free energy:   -266.703319
Extrapolated:  -266.433639

Fermi level: -3.23240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51235    0.23566
  0   295     -3.40216    0.21130
  0   296     -3.34254    0.18763
  0   297     -3.25304    0.13786

  1   294     -3.64722    0.24611
  1   295     -3.52158    0.23686
  1   296     -3.46024    0.22677
  1   297     -3.34578    0.18914


No gap

Forces in eV/Ang:
  0 Cu    0.01292   -0.00266    0.03925
  1 Cu    0.00323   -0.00771    0.04191
  2 Cu   -0.00799   -0.00302    0.03477
  3 Cu    0.00061    0.00581    0.04553
  4 Cu    0.02652    0.00713   -0.04981
  5 Cu    0.00476   -0.02771   -0.00256
  6 Cu   -0.01284    0.03247    0.07800
  7 Cu   -0.00488   -0.00839   -0.02780
  8 Cu    0.00417   -0.00252   -0.00161
  9 Cu    0.00089    0.00362    0.00228
 10 Cu   -0.00333    0.00061   -0.00262
 11 Cu    0.00212   -0.00091    0.00489
 12 Cu    0.00530    0.00305    0.00642
 13 Cu    0.00138   -0.00065    0.00246
 14 Cu    0.00077    0.00306    0.00481
 15 Cu    0.00105    0.00320   -0.00103
 16 Cu    0.00535   -0.00621    0.02204
 17 Cu    0.00690    0.00807    0.03698
 18 Cu    0.00066   -0.00408    0.05321
 19 Cu   -0.00456    0.01167    0.04255
 20 Cu    0.00014   -0.00133   -0.02180
 21 Cu    0.01037   -0.02097   -0.01770
 22 Cu   -0.03231   -0.01029   -0.06935
 23 Cu   -0.00248   -0.00252    0.00270
 24 Cu   -0.00449   -0.00079   -0.00214
 25 Cu    0.00185    0.00026    0.00271
 26 Cu    0.00065   -0.00191    0.00199
 27 Cu    0.00294   -0.00063   -0.00001
 28 Cu   -0.00246   -0.00165    0.00277
 29 Cu    0.00088    0.00230    0.00060
 30 Cu   -0.00358    0.00598    0.05367
 31 Cu   -0.00262   -0.00037    0.04259
 32 Cu    0.00211    0.00149   -0.03974
 33 Cu   -0.01181    0.00742   -0.06871
 34 Cu   -0.00000   -0.00421   -0.00346
 35 Cu    0.00210   -0.00129    0.00219
 36 Cu    0.00545    0.00251   -0.00106
 37 Cu    0.00238   -0.00207    0.00570
 38 Cu   -0.00445   -0.00465    0.05338
 39 Cu   -0.00105    0.00743    0.05080
 40 Cu    0.00560    0.03417   -0.08912
 41 Cu   -0.00237    0.00312   -0.04154
 42 Cu    0.02081   -0.00863   -0.02818
 43 Cu   -0.00054   -0.00162    0.00318
 44 Cu   -0.00304   -0.00530    0.00190
 45 Cu   -0.00313    0.00022   -0.00976
 46 Cu    0.00187   -0.00535   -0.00428
 47 Cu   -0.00050   -0.00162   -0.00224
 48 H    -0.00908    0.00132    0.00095
 49 H    -0.00385    0.00187   -0.00845
 50 H    -0.00523   -0.00073    0.00184
 51 H    -0.01734    0.00275   -0.00439
 52 H     0.00108    0.00444    0.00312
 53 H    -0.00787    0.00329   -0.00066
 54 H     0.00099    0.00090   -0.00112
 55 H    -0.00317    0.01623    0.00267
 56 H    -0.02135    0.01691   -0.02106
 57 H     0.00258    0.01156   -0.00433
 58 H     0.00608   -0.00558   -0.00213
 59 H    -0.00469   -0.00688   -0.00290
 60 H     0.00705   -0.01063   -0.01830
 61 H    -0.00087   -0.00429    0.00064
 62 H    -0.00249   -0.00440    0.00446
 63 H    -0.01326   -0.01856    0.00209
 64 H    -0.00983   -0.00549    0.00816
 65 O     0.02401   -0.00444    0.00793
 66 O    -0.00144   -0.00635    0.02171
 67 O    -0.00728    0.00845   -0.01080
 68 O     0.00401    0.00804   -0.01333
 69 O    -0.00356   -0.00130   -0.00724
 70 O    -0.00362    0.04813    0.03757
 71 O    -0.00240   -0.00199    0.00253
 72 O     0.01208   -0.02040   -0.00298

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.165216    1.487440   14.183609    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451917    3.707391   14.190787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732521    1.484589   14.188712    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.996849    3.713290   14.223250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300944    4.443680   16.281602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017486    2.214257   16.289015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736580    4.438700   16.391394    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445960    2.194247   16.271076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736590    5.924966   14.201706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017744    8.157758   14.190194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301411    5.929327   14.192392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587980    8.162955   14.187058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568708    6.688042   16.269345    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302982    8.913890   16.286213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031563    6.684756   16.280512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299919    1.480980   14.183591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600175    3.713440   14.203819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150842    4.447219   16.301909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586359    2.220037   16.269000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157237    5.934774   14.175206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448024    8.139390   14.202924    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732923    8.891650   16.269805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439665    6.679658   16.324020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156238    8.894813   16.263915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291853    1.203189   20.031553    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991705    2.062686   19.154789    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879755    2.038220   21.053707    ( 0.0000,  0.0000,  0.0000)
  51 H      2.952864    4.233575   19.965780    ( 0.0000,  0.0000,  0.0000)
  52 H      2.393850    5.199963   17.229820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646272    3.557581   20.087416    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972000    4.680759   19.044776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529366    1.249187   20.919106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270008    3.409314   20.303903    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435994    5.888162   20.819094    ( 0.0000,  0.0000,  0.0000)
  58 H      6.724292    6.632620   20.962512    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802540    8.671207   20.041701    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010494    8.866841   19.045752    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599306    7.803074   20.432683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984741    8.426525   18.957178    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708564    5.580486   20.431003    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616970    7.179181   20.539900    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478396    2.089161   20.014886    ( 0.0000,  0.0000,  0.0000)
  66 O      3.928742    4.197197   19.750828    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096828    8.656435   19.913400    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905734    2.116929   21.240546    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030181    6.768322   21.073184    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822162    8.699649   20.000564    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123103    4.449264   19.992391    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157413    6.392402   20.828664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:54:02  -3.18   +inf  -266.439524    3             
iter:   2  14:54:19  -4.67  -3.19  -266.437493    2             
iter:   3  14:54:37  -4.34  -3.26  -266.437129    3             
iter:   4  14:54:55  -4.88  -3.33  -266.436629    3             
iter:   5  14:55:13  -5.16  -3.32  -266.432700    3             
iter:   6  14:55:31  -5.37  -3.68  -266.432502    3             
iter:   7  14:55:49  -5.52  -3.84  -266.432548    3             
iter:   8  14:56:06  -6.33  -4.03  -266.432477    2             
iter:   9  14:56:24  -6.13  -4.07  -266.432321    2             
iter:  10  14:56:42  -6.07  -4.22  -266.432349    2             
iter:  11  14:57:00  -7.26  -4.44  -266.432306    2             
iter:  12  14:57:18  -6.81  -4.56  -266.432264    2             
iter:  13  14:57:35  -7.68  -4.66  -266.432266    2             

Converged after 13 iterations.

Dipole moment: (31.072283, 26.453599, -1.101165) |e|*Ang

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

Kinetic:       -607.513333
Potential:     +455.547755
External:        +0.000000
XC:            -125.101424
Entropy (-ST):   -0.539286
Local:          +10.904379
--------------------------
Free energy:   -266.701909
Extrapolated:  -266.432266

Fermi level: -3.22944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50948    0.23567
  0   295     -3.39881    0.21118
  0   296     -3.33981    0.18774
  0   297     -3.25041    0.13806

  1   294     -3.64374    0.24609
  1   295     -3.51893    0.23690
  1   296     -3.45740    0.22679
  1   297     -3.34223    0.18886


No gap

Forces in eV/Ang:
  0 Cu    0.01253   -0.00323    0.03963
  1 Cu    0.00308   -0.00745    0.04222
  2 Cu   -0.00763   -0.00344    0.03510
  3 Cu    0.00054    0.00562    0.04577
  4 Cu    0.02494    0.00928   -0.05313
  5 Cu    0.00316   -0.02934   -0.00384
  6 Cu   -0.01315    0.03482    0.07527
  7 Cu   -0.00944   -0.00664   -0.03360
  8 Cu   -0.01235   -0.01399    0.00008
  9 Cu    0.00376   -0.01166    0.00893
 10 Cu    0.00941   -0.01181    0.00114
 11 Cu    0.00871    0.00424    0.00465
 12 Cu    0.01126    0.00665   -0.00234
 13 Cu   -0.01070   -0.00491    0.00173
 14 Cu   -0.01247    0.01132    0.01215
 15 Cu   -0.00081    0.00577   -0.00101
 16 Cu    0.00545   -0.00585    0.02346
 17 Cu    0.00718    0.00789    0.03824
 18 Cu    0.00067   -0.00357    0.05418
 19 Cu   -0.00482    0.01144    0.04359
 20 Cu   -0.00027   -0.00000   -0.02304
 21 Cu    0.00841   -0.01979   -0.01630
 22 Cu   -0.03368   -0.01195   -0.06886
 23 Cu   -0.00852    0.01042   -0.01180
 24 Cu    0.00048   -0.01182    0.01204
 25 Cu    0.00202   -0.00472    0.00969
 26 Cu   -0.00558   -0.01437    0.00875
 27 Cu    0.00893   -0.00690   -0.00464
 28 Cu   -0.00862   -0.01113   -0.00814
 29 Cu   -0.00693    0.00313    0.00063
 30 Cu   -0.00351    0.00569    0.05429
 31 Cu   -0.00230   -0.00007    0.04327
 32 Cu    0.00496    0.00347   -0.04235
 33 Cu   -0.01364    0.00879   -0.07040
 34 Cu    0.00262    0.00396    0.01037
 35 Cu   -0.00692    0.00723   -0.00578
 36 Cu    0.01268    0.00485    0.01035
 37 Cu    0.01574    0.00253    0.00461
 38 Cu   -0.00446   -0.00431    0.05421
 39 Cu   -0.00099    0.00750    0.05172
 40 Cu    0.00298    0.03189   -0.09036
 41 Cu   -0.00396   -0.00124   -0.04066
 42 Cu    0.02072   -0.00238   -0.02705
 43 Cu    0.00457    0.00829   -0.00478
 44 Cu    0.00354    0.00426    0.01197
 45 Cu   -0.00592    0.00218   -0.01772
 46 Cu    0.00201   -0.01554   -0.00031
 47 Cu    0.01133    0.00823   -0.01050
 48 H    -0.01139    0.01841   -0.00771
 49 H     0.04723   -0.00578    0.07652
 50 H    -0.00651    0.02332    0.00136
 51 H    -0.00850    0.03452   -0.02194
 52 H     0.01143    0.00598   -0.00146
 53 H    -0.01459   -0.02085   -0.00672
 54 H    -0.00700   -0.00302   -0.01344
 55 H    -0.01940    0.02391   -0.00143
 56 H     0.01466    0.03590   -0.03317
 57 H     0.00511    0.03583    0.00191
 58 H    -0.01070    0.00720    0.00266
 59 H    -0.00925    0.01714    0.01399
 60 H    -0.00021   -0.01702    0.03687
 61 H    -0.01056   -0.00009    0.03841
 62 H     0.00127    0.02063    0.05162
 63 H    -0.03339   -0.02909   -0.00494
 64 H    -0.00669   -0.01422    0.01232
 65 O    -0.04213   -0.00205   -0.07328
 66 O    -0.04990   -0.07849    0.06062
 67 O     0.00585   -0.02594   -0.09824
 68 O     0.01490   -0.01221   -0.00027
 69 O     0.02077   -0.04981   -0.03434
 70 O     0.02578    0.03992   -0.03381
 71 O     0.00482    0.00858    0.02096
 72 O     0.01765    0.04378    0.02387

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164123    1.485399   14.183393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453462    3.704177   14.192058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735655    1.482298   14.189119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998360    3.713687   14.223786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304532    4.443395   16.281592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018071    2.213698   16.290179    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738453    4.439627   16.392146    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448043    2.194182   16.271741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736564    5.925835   14.199553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020069    8.155448   14.192073    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302414    5.928007   14.193583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588573    8.160363   14.187867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572017    6.686152   16.268941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304889    8.912060   16.285049    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032545    6.683307   16.281569    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301589    1.481854   14.185872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601493    3.714704   14.203348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154909    4.447503   16.304924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590473    2.221117   16.270008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159889    5.935094   14.174599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450115    8.140486   14.203996    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734821    8.891283   16.270014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442105    6.678721   16.324490    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159622    8.895455   16.263062    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292905    1.213102   20.032586    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997256    2.065963   19.148500    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880090    2.049639   21.047262    ( 0.0000,  0.0000,  0.0000)
  51 H      2.961265    4.245308   19.971091    ( 0.0000,  0.0000,  0.0000)
  52 H      2.400790    5.200993   17.231429    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648390    3.559895   20.086336    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977229    4.679331   19.042042    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528661    1.259211   20.913048    ( 0.0000,  0.0000,  0.0000)
  56 H      4.280387    3.420201   20.313183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.442314    5.893726   20.809956    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731845    6.645246   20.963291    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803905    8.692078   20.044003    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008052    8.891254   19.044188    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605131    7.813315   20.437877    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984286    8.442265   18.960579    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712602    5.602259   20.437679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621439    7.201090   20.537727    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475029    2.096274   20.011473    ( 0.0000,  0.0000,  0.0000)
  66 O      3.936801    4.205593   19.758251    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099578    8.669262   19.915954    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907305    2.123051   21.242373    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039481    6.773220   21.069623    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823756    8.711556   19.996419    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126028    4.451834   19.991295    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161269    6.416165   20.831987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:58:07  -3.36   +inf  -266.440612    3             
iter:   2  14:58:24  -4.65  -3.16  -266.438355    3             
iter:   3  14:58:42  -5.32  -3.25  -266.437224    3             
iter:   4  14:59:00  -4.79  -3.30  -266.435564    3             
iter:   5  14:59:18  -5.23  -3.46  -266.433997    3             
iter:   6  14:59:36  -5.75  -3.69  -266.433937    3             
iter:   7  14:59:53  -5.52  -3.87  -266.434102    3             
iter:   8  15:00:11  -6.56  -3.99  -266.433964    2             
iter:   9  15:00:29  -6.17  -4.07  -266.433822    2             
iter:  10  15:00:47  -7.04  -4.35  -266.433828    2             
iter:  11  15:01:05  -6.72  -4.42  -266.433785    2             
iter:  12  15:01:23  -7.11  -4.40  -266.433799    2             
iter:  13  15:01:41  -7.57  -4.71  -266.433791    2             

Converged after 13 iterations.

Dipole moment: (30.261364, 26.001612, -1.103147) |e|*Ang

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

Kinetic:       -607.614304
Potential:     +455.657307
External:        +0.000000
XC:            -125.120125
Entropy (-ST):   -0.539361
Local:          +10.913012
--------------------------
Free energy:   -266.703471
Extrapolated:  -266.433791

Fermi level: -3.23162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51161    0.23567
  0   295     -3.40134    0.21129
  0   296     -3.34184    0.18767
  0   297     -3.25232    0.13789

  1   294     -3.64633    0.24611
  1   295     -3.52084    0.23687
  1   296     -3.45950    0.22678
  1   297     -3.34488    0.18908


No gap

Forces in eV/Ang:
  0 Cu    0.01275   -0.00241    0.03837
  1 Cu    0.00305   -0.00775    0.04196
  2 Cu   -0.00799   -0.00278    0.03400
  3 Cu    0.00055    0.00557    0.04551
  4 Cu    0.02665    0.00769   -0.05109
  5 Cu    0.00404   -0.02722   -0.00380
  6 Cu   -0.01304    0.03283    0.07762
  7 Cu   -0.00533   -0.00682   -0.02943
  8 Cu    0.00021   -0.00446   -0.00209
  9 Cu    0.00159   -0.00090    0.00278
 10 Cu   -0.00005   -0.00134   -0.00273
 11 Cu    0.00428   -0.00028    0.00384
 12 Cu    0.00729    0.00307    0.00127
 13 Cu   -0.00004   -0.00352    0.00197
 14 Cu   -0.00125    0.00498    0.00333
 15 Cu    0.00008    0.00161   -0.00041
 16 Cu    0.00533   -0.00644    0.02238
 17 Cu    0.00703    0.00833    0.03638
 18 Cu    0.00053   -0.00424    0.05347
 19 Cu   -0.00465    0.01175    0.04205
 20 Cu    0.00007   -0.00118   -0.02275
 21 Cu    0.01025   -0.02185   -0.01796
 22 Cu   -0.03332   -0.01162   -0.07002
 23 Cu   -0.00245   -0.00042   -0.00002
 24 Cu   -0.00236   -0.00278    0.00096
 25 Cu    0.00186   -0.00170    0.00447
 26 Cu   -0.00103   -0.00392    0.00353
 27 Cu    0.00267   -0.00177   -0.00541
 28 Cu   -0.00376   -0.00206   -0.00045
 29 Cu   -0.00050    0.00229   -0.00294
 30 Cu   -0.00340    0.00613    0.05285
 31 Cu   -0.00234   -0.00056    0.04279
 32 Cu    0.00264    0.00299   -0.04075
 33 Cu   -0.01247    0.00723   -0.06993
 34 Cu    0.00087   -0.00157   -0.00142
 35 Cu   -0.00022   -0.00015    0.00032
 36 Cu    0.00858    0.00278    0.00075
 37 Cu    0.00530   -0.00162    0.00511
 38 Cu   -0.00428   -0.00491    0.05325
 39 Cu   -0.00105    0.00752    0.05032
 40 Cu    0.00490    0.03424   -0.09094
 41 Cu   -0.00256    0.00221   -0.04300
 42 Cu    0.02126   -0.00829   -0.02961
 43 Cu   -0.00027   -0.00011    0.00121
 44 Cu   -0.00180   -0.00245    0.00407
 45 Cu   -0.00299    0.00213   -0.01231
 46 Cu    0.00300   -0.00884   -0.00664
 47 Cu    0.00212    0.00332   -0.00495
 48 H    -0.01055    0.00620    0.00011
 49 H     0.00585    0.00044    0.00670
 50 H    -0.00487    0.00356    0.00144
 51 H    -0.01508    0.00761   -0.00736
 52 H     0.00272    0.00429    0.00175
 53 H    -0.00857   -0.00039   -0.00189
 54 H    -0.00016   -0.00047   -0.00355
 55 H    -0.00468    0.01896    0.00318
 56 H    -0.01486    0.02118   -0.02341
 57 H     0.00242    0.01624   -0.00353
 58 H     0.00491   -0.00343   -0.00051
 59 H    -0.00555   -0.00253   -0.00001
 60 H     0.00572   -0.01151   -0.00936
 61 H    -0.00107   -0.00073    0.00637
 62 H    -0.00191    0.00114    0.01384
 63 H    -0.01609   -0.01582    0.00149
 64 H    -0.00928   -0.00425    0.00831
 65 O    -0.00166   -0.00588   -0.00712
 66 O    -0.01196   -0.04330    0.01148
 67 O    -0.00165   -0.00490   -0.02276
 68 O     0.00820   -0.00982    0.00380
 69 O     0.00108   -0.02336   -0.00089
 70 O     0.00705    0.00789    0.01203
 71 O    -0.00658    0.00007    0.00410
 72 O     0.00810   -0.00016    0.00646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164178    1.486729   14.183399    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452244    3.706453   14.191521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733222    1.483856   14.188669    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.997235    3.713808   14.222958    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301426    4.443916   16.280995    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016830    2.214419   16.288748    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735678    4.439846   16.390881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445896    2.195177   16.271368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735643    5.925986   14.200312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017750    8.156542   14.191180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301677    5.928535   14.193313    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587450    8.161467   14.187898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569209    6.686986   16.268472    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302338    8.913285   16.285407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030820    6.684243   16.280250    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300150    1.481199   14.184065    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599986    3.714079   14.203148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151470    4.447763   16.302381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587389    2.220704   16.269677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157858    5.935473   14.174864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447928    8.140569   14.203734    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732598    8.892067   16.268735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439888    6.677859   16.322691    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157086    8.895988   16.262703    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290299    1.204076   20.030148    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992513    2.061688   19.153092    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879562    2.037082   21.052487    ( 0.0000,  0.0000,  0.0000)
  51 H      2.950739    4.233806   19.966296    ( 0.0000,  0.0000,  0.0000)
  52 H      2.394558    5.199435   17.230725    ( 0.0000,  0.0000,  0.0000)
  53 H      0.645288    3.556095   20.087207    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970820    4.680399   19.045640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527697    1.248873   20.917709    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269937    3.406854   20.305012    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436411    5.888081   20.819485    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723344    6.632084   20.962556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802042    8.670973   20.041818    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010372    8.863132   19.044203    ( 0.0000,  0.0000,  0.0000)
  61 H      0.598634    7.802799   20.433916    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984652    8.426296   18.955935    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707678    5.577968   20.432432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616315    7.176934   20.540317    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476097    2.089128   20.013591    ( 0.0000,  0.0000,  0.0000)
  66 O      3.926081    4.191539   19.751332    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096869    8.655156   19.911255    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906141    2.114150   21.242478    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029443    6.767079   21.072789    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822411    8.698254   19.999042    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122069    4.448280   19.993257    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156517    6.390420   20.829723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:12  -3.31   +inf  -266.445279    3             
iter:   2  15:02:29  -4.38  -3.06  -266.441683    3             
iter:   3  15:02:47  -5.25  -3.14  -266.436532    2             
iter:   4  15:03:05  -4.44  -3.36  -266.434834    3             
iter:   5  15:03:23  -5.74  -3.56  -266.433635    3             
iter:   6  15:03:41  -5.36  -3.62  -266.433293    3             
iter:   7  15:03:59  -6.01  -3.93  -266.433259    3             
iter:   8  15:04:17  -6.38  -4.08  -266.433274    3             
iter:   9  15:04:34  -6.78  -4.08  -266.433190    2             
iter:  10  15:04:52  -6.25  -4.17  -266.433128    3             
iter:  11  15:05:10  -7.09  -4.44  -266.433128    2             
iter:  12  15:05:28  -7.20  -4.56  -266.433114    2             
iter:  13  15:05:46  -6.85  -4.47  -266.433152    2             
iter:  14  15:06:04  -7.73  -4.78  -266.433132    2             

Converged after 14 iterations.

Dipole moment: (31.084209, 26.476150, -1.101171) |e|*Ang

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

Kinetic:       -607.615536
Potential:     +455.666009
External:        +0.000000
XC:            -125.122353
Entropy (-ST):   -0.539236
Local:          +10.908365
--------------------------
Free energy:   -266.702750
Extrapolated:  -266.433132

Fermi level: -3.22995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51020    0.23570
  0   295     -3.39939    0.21120
  0   296     -3.33979    0.18749
  0   297     -3.25057    0.13784

  1   294     -3.64452    0.24610
  1   295     -3.51944    0.23690
  1   296     -3.45776    0.22676
  1   297     -3.34280    0.18889


No gap

Forces in eV/Ang:
  0 Cu    0.01279   -0.00319    0.03859
  1 Cu    0.00299   -0.00809    0.04172
  2 Cu   -0.00779   -0.00356    0.03402
  3 Cu    0.00073    0.00531    0.04520
  4 Cu    0.02496    0.00853   -0.05285
  5 Cu    0.00331   -0.02844   -0.00470
  6 Cu   -0.01376    0.03328    0.07449
  7 Cu   -0.00846   -0.00736   -0.03258
  8 Cu   -0.00749   -0.00824   -0.00073
  9 Cu    0.00169   -0.00744    0.00295
 10 Cu    0.00590   -0.00591   -0.00082
 11 Cu    0.00392    0.00121    0.00512
 12 Cu    0.00884    0.00322    0.00329
 13 Cu   -0.00519   -0.00354    0.00427
 14 Cu   -0.00325    0.00412    0.01112
 15 Cu   -0.00031    0.00231   -0.00090
 16 Cu    0.00535   -0.00571    0.02193
 17 Cu    0.00709    0.00849    0.03660
 18 Cu    0.00053   -0.00347    0.05319
 19 Cu   -0.00477    0.01204    0.04190
 20 Cu   -0.00060   -0.00011   -0.02236
 21 Cu    0.00879   -0.01977   -0.01770
 22 Cu   -0.03371   -0.01091   -0.07033
 23 Cu   -0.00296    0.00284   -0.00798
 24 Cu    0.00187   -0.00526    0.00380
 25 Cu   -0.00139   -0.00068    0.00236
 26 Cu   -0.00454   -0.00576    0.00270
 27 Cu    0.00627   -0.00004    0.00160
 28 Cu   -0.00335   -0.00689   -0.00224
 29 Cu   -0.00285    0.00454    0.00322
 30 Cu   -0.00360    0.00544    0.05344
 31 Cu   -0.00240   -0.00075    0.04248
 32 Cu    0.00376    0.00208   -0.04189
 33 Cu   -0.01265    0.00799   -0.07056
 34 Cu    0.00136    0.00128    0.00818
 35 Cu   -0.00183    0.00265   -0.00119
 36 Cu    0.00577   -0.00004    0.00864
 37 Cu    0.00814    0.00048    0.00372
 38 Cu   -0.00424   -0.00414    0.05294
 39 Cu   -0.00095    0.00784    0.05020
 40 Cu    0.00322    0.03388   -0.09108
 41 Cu   -0.00442    0.00146   -0.04263
 42 Cu    0.02034   -0.00485   -0.02905
 43 Cu    0.00195    0.00178   -0.00505
 44 Cu    0.00205   -0.00167    0.00330
 45 Cu   -0.00403   -0.00056   -0.00938
 46 Cu    0.00033   -0.00230    0.00428
 47 Cu    0.00321    0.00080   -0.00226
 48 H    -0.00295    0.01229   -0.00049
 49 H     0.01862    0.00051    0.02968
 50 H    -0.00581    0.01579   -0.00197
 51 H    -0.00973    0.01135   -0.00572
 52 H     0.01042    0.00827    0.00078
 53 H    -0.00922   -0.00935   -0.00598
 54 H    -0.00436   -0.00452   -0.00755
 55 H    -0.01177    0.01288   -0.00577
 56 H     0.00125    0.00463   -0.00335
 57 H     0.00949    0.01022   -0.00851
 58 H    -0.00333    0.00043    0.00157
 59 H     0.01624    0.02081    0.00319
 60 H    -0.00175   -0.00631    0.01951
 61 H    -0.00298    0.00471    0.01293
 62 H    -0.00736    0.00523    0.01249
 63 H    -0.02567   -0.01480   -0.00155
 64 H    -0.01082   -0.00410    0.00894
 65 O    -0.00537   -0.00548   -0.03521
 66 O    -0.02813    0.00436    0.03050
 67 O     0.00141   -0.00508   -0.03687
 68 O     0.00428    0.01561   -0.01080
 69 O     0.01211    0.00110   -0.02472
 70 O    -0.00273    0.05872   -0.00032
 71 O     0.00192   -0.00047    0.00932
 72 O     0.01669    0.01848    0.01298

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164139    1.485779   14.183395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453113    3.704828   14.191905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734959    1.482744   14.188990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998038    3.713722   14.223549    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303643    4.443544   16.281421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017716    2.213905   16.289770    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737658    4.439690   16.391784    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447428    2.194467   16.271634    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736300    5.925878   14.199770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019405    8.155761   14.191817    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302203    5.928158   14.193506    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588252    8.160679   14.187875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571213    6.686391   16.268807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304159    8.912411   16.285151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032052    6.683575   16.281192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301177    1.481666   14.185355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601062    3.714525   14.203291    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153925    4.447577   16.304196    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589590    2.220999   16.269913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159308    5.935202   14.174675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449489    8.140510   14.203921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734184    8.891507   16.269648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441471    6.678474   16.323975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158896    8.895607   16.262959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292159    1.210518   20.031888    ( 0.0000,  0.0000,  0.0000)
  49 H      6.995898    2.064740   19.149814    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879939    2.046045   21.048757    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958252    4.242016   19.969719    ( 0.0000,  0.0000,  0.0000)
  52 H      2.399006    5.200547   17.231227    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647502    3.558808   20.086585    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975395    4.679637   19.043072    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528385    1.256253   20.914382    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277396    3.416381   20.310845    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440625    5.892110   20.812683    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729412    6.641479   20.963081    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803371    8.686038   20.043377    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008716    8.883206   19.044192    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603272    7.810305   20.436743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984391    8.437695   18.959250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711192    5.595307   20.436177    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619972    7.194177   20.538468    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475335    2.094229   20.012079    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933733    4.201570   19.756271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098803    8.665225   19.914609    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906972    2.120504   21.242403    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036608    6.771462   21.070529    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823371    8.707749   19.997169    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124895    4.450817   19.991856    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159909    6.408796   20.831339    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:35  -3.63   +inf  -266.436170    2             
iter:   2  15:06:52  -5.08  -3.42  -266.435676    3             
iter:   3  15:07:10  -5.49  -3.47  -266.435925    2             
iter:   4  15:07:28  -4.87  -3.42  -266.435182    2             
iter:   5  15:07:46  -5.72  -3.71  -266.434071    3             
iter:   6  15:08:04  -5.88  -3.93  -266.433920    3             
iter:   7  15:08:21  -5.93  -4.12  -266.434005    2             
iter:   8  15:08:39  -6.68  -4.26  -266.433920    2             
iter:   9  15:08:57  -6.27  -4.33  -266.433909    2             
iter:  10  15:09:15  -7.44  -4.58  -266.433919    2             

Converged after 10 iterations.

Dipole moment: (30.495260, 26.160161, -1.103366) |e|*Ang

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

Kinetic:       -607.573787
Potential:     +455.611872
External:        +0.000000
XC:            -125.125596
Entropy (-ST):   -0.539299
Local:          +10.923242
--------------------------
Free energy:   -266.703568
Extrapolated:  -266.433919

Fermi level: -3.23150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51154    0.23567
  0   295     -3.40123    0.21130
  0   296     -3.34155    0.18759
  0   297     -3.25217    0.13788

  1   294     -3.64620    0.24611
  1   295     -3.52077    0.23687
  1   296     -3.45938    0.22678
  1   297     -3.34472    0.18906


No gap

Forces in eV/Ang:
  0 Cu    0.01318   -0.00286    0.03871
  1 Cu    0.00276   -0.00904    0.04228
  2 Cu   -0.00778   -0.00350    0.03396
  3 Cu    0.00123    0.00463    0.04580
  4 Cu    0.02605    0.00729   -0.05014
  5 Cu    0.00463   -0.02779   -0.00355
  6 Cu   -0.01419    0.03172    0.07720
  7 Cu   -0.00639   -0.00715   -0.03000
  8 Cu   -0.00201   -0.00434   -0.00032
  9 Cu    0.00066   -0.00065    0.00450
 10 Cu    0.00143   -0.00136   -0.00194
 11 Cu    0.00309    0.00011    0.00538
 12 Cu    0.00899    0.00319    0.00308
 13 Cu   -0.00043   -0.00326    0.00384
 14 Cu   -0.00261    0.00355    0.00501
 15 Cu   -0.00150    0.00339   -0.00065
 16 Cu    0.00500   -0.00589    0.02183
 17 Cu    0.00696    0.00938    0.03618
 18 Cu    0.00063   -0.00373    0.05335
 19 Cu   -0.00485    0.01291    0.04158
 20 Cu   -0.00028    0.00029   -0.02250
 21 Cu    0.00886   -0.02107   -0.01709
 22 Cu   -0.03251   -0.01069   -0.06854
 23 Cu   -0.00450   -0.00058   -0.00006
 24 Cu   -0.00103   -0.00321    0.00238
 25 Cu    0.00189   -0.00128    0.00628
 26 Cu   -0.00209   -0.00500    0.00459
 27 Cu    0.00354   -0.00251   -0.00211
 28 Cu   -0.00363   -0.00230    0.00071
 29 Cu    0.00002    0.00272   -0.00113
 30 Cu   -0.00402    0.00561    0.05311
 31 Cu   -0.00272   -0.00162    0.04265
 32 Cu    0.00223    0.00213   -0.04075
 33 Cu   -0.01154    0.00734   -0.06811
 34 Cu    0.00042   -0.00093    0.00252
 35 Cu    0.00040    0.00131    0.00243
 36 Cu    0.00630    0.00170    0.00210
 37 Cu    0.00532   -0.00003    0.00547
 38 Cu   -0.00403   -0.00416    0.05309
 39 Cu   -0.00075    0.00864    0.05003
 40 Cu    0.00462    0.03425   -0.08986
 41 Cu   -0.00327    0.00264   -0.04228
 42 Cu    0.02097   -0.00710   -0.02738
 43 Cu    0.00056   -0.00085    0.00252
 44 Cu   -0.00170   -0.00350    0.00422
 45 Cu   -0.00222    0.00137   -0.01207
 46 Cu    0.00033   -0.00777   -0.00499
 47 Cu    0.00019    0.00307   -0.00320
 48 H    -0.00942    0.01198    0.00057
 49 H     0.01142    0.00227    0.01182
 50 H    -0.00358    0.01129   -0.00163
 51 H    -0.01069    0.01221   -0.00500
 52 H     0.00501    0.00483    0.00167
 53 H    -0.00811   -0.00124   -0.00348
 54 H     0.00116   -0.00224   -0.00625
 55 H    -0.00522    0.02097    0.00022
 56 H    -0.00730    0.02167   -0.01555
 57 H     0.00662    0.01667   -0.00849
 58 H     0.00532    0.00107    0.00075
 59 H     0.00259    0.00906    0.00133
 60 H     0.00300   -0.00040   -0.00097
 61 H     0.00092    0.00354    0.00843
 62 H    -0.00432    0.00753    0.01408
 63 H    -0.01659   -0.00507    0.00324
 64 H    -0.00775    0.00533    0.00723
 65 O    -0.00761   -0.00904   -0.01514
 66 O    -0.02089   -0.04227    0.00734
 67 O     0.00021   -0.01030   -0.02978
 68 O     0.00789   -0.01047    0.00540
 69 O     0.00657   -0.02063   -0.00494
 70 O     0.00658   -0.00211    0.00550
 71 O    -0.00722   -0.00029    0.00373
 72 O     0.01052    0.00367    0.01370

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164133    1.485621   14.183394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453258    3.704558   14.191969    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735248    1.482558   14.189044    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998172    3.713707   14.223647    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304012    4.443482   16.281493    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017863    2.213819   16.289940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737989    4.439664   16.391934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447684    2.194348   16.271678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736410    5.925860   14.199680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019681    8.155631   14.191924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302290    5.928095   14.193538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588385    8.160548   14.187872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571547    6.686291   16.268863    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304462    8.912265   16.285109    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032257    6.683464   16.281349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301348    1.481744   14.185570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601241    3.714600   14.203314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154334    4.447546   16.304499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589957    2.221048   16.269952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159549    5.935157   14.174643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449749    8.140500   14.203952    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734449    8.891414   16.269800    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441735    6.678577   16.324189    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159197    8.895544   16.263002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292469    1.211592   20.032178    ( 0.0000,  0.0000,  0.0000)
  49 H      6.996462    2.065248   19.149268    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880002    2.047539   21.048136    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959505    4.243385   19.970289    ( 0.0000,  0.0000,  0.0000)
  52 H      2.399748    5.200732   17.231311    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647871    3.559260   20.086482    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976157    4.679510   19.042643    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528500    1.257483   20.913828    ( 0.0000,  0.0000,  0.0000)
  56 H      4.278639    3.417969   20.311817    ( 0.0000,  0.0000,  0.0000)
  57 H      0.441327    5.892782   20.811550    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730423    6.643045   20.963168    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803593    8.688549   20.043637    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008440    8.886551   19.044191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604045    7.811556   20.437215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984347    8.439595   18.959803    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711778    5.598197   20.436802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620582    7.197050   20.538160    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475208    2.095079   20.011827    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935008    4.203242   19.757094    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099125    8.666903   19.915168    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907111    2.121562   21.242390    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037802    6.772193   21.070152    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823531    8.709331   19.996857    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125366    4.451239   19.991623    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160474    6.411859   20.831608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:46  -4.79   +inf  -266.435551    2             
iter:   2  15:10:04  -5.70  -3.80  -266.434646    2             
iter:   3  15:10:22  -6.38  -3.84  -266.434176    2             
iter:   4  15:10:39  -5.52  -4.15  -266.433957    2             
iter:   5  15:10:57  -6.65  -4.32  -266.433918    2             
iter:   6  15:11:15  -7.17  -4.54  -266.433911    2             
iter:   7  15:11:33  -6.86  -4.72  -266.433879    2             
iter:   8  15:11:51  -7.81  -4.98  -266.433877    2             

Converged after 8 iterations.

Dipole moment: (30.397922, 26.096768, -1.103781) |e|*Ang

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

Kinetic:       -607.625683
Potential:     +455.663472
External:        +0.000000
XC:            -125.119530
Entropy (-ST):   -0.539323
Local:          +10.917526
--------------------------
Free energy:   -266.703538
Extrapolated:  -266.433877

Fermi level: -3.23173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51171    0.23567
  0   295     -3.40134    0.21126
  0   296     -3.34188    0.18763
  0   297     -3.25239    0.13787

  1   294     -3.64642    0.24611
  1   295     -3.52102    0.23687
  1   296     -3.45957    0.22677
  1   297     -3.34495    0.18906


No gap

Forces in eV/Ang:
  0 Cu    0.01252   -0.00262    0.03953
  1 Cu    0.00299   -0.00767    0.04276
  2 Cu   -0.00776   -0.00284    0.03517
  3 Cu    0.00044    0.00559    0.04619
  4 Cu    0.02604    0.00802   -0.05083
  5 Cu    0.00386   -0.02750   -0.00353
  6 Cu   -0.01292    0.03312    0.07747
  7 Cu   -0.00591   -0.00725   -0.02964
  8 Cu   -0.00080   -0.00436   -0.00129
  9 Cu    0.00132   -0.00073    0.00270
 10 Cu   -0.00001   -0.00158   -0.00192
 11 Cu    0.00383    0.00054    0.00447
 12 Cu    0.00618    0.00257    0.00407
 13 Cu   -0.00115   -0.00193    0.00364
 14 Cu   -0.00158    0.00278    0.00673
 15 Cu   -0.00010    0.00317   -0.00013
 16 Cu    0.00537   -0.00630    0.02354
 17 Cu    0.00714    0.00825    0.03782
 18 Cu    0.00043   -0.00409    0.05435
 19 Cu   -0.00478    0.01168    0.04335
 20 Cu    0.00002   -0.00115   -0.02227
 21 Cu    0.01006   -0.02124   -0.01726
 22 Cu   -0.03318   -0.01129   -0.06926
 23 Cu   -0.00268   -0.00038   -0.00125
 24 Cu   -0.00255   -0.00323    0.00111
 25 Cu    0.00080   -0.00167    0.00368
 26 Cu   -0.00168   -0.00396    0.00284
 27 Cu    0.00323   -0.00116   -0.00023
 28 Cu   -0.00392   -0.00217    0.00139
 29 Cu   -0.00083    0.00329    0.00056
 30 Cu   -0.00340    0.00605    0.05435
 31 Cu   -0.00218   -0.00048    0.04362
 32 Cu    0.00290    0.00263   -0.04058
 33 Cu   -0.01247    0.00773   -0.06920
 34 Cu    0.00077   -0.00106    0.00051
 35 Cu   -0.00077    0.00038    0.00018
 36 Cu    0.00649    0.00157    0.00277
 37 Cu    0.00470   -0.00163    0.00542
 38 Cu   -0.00421   -0.00483    0.05430
 39 Cu   -0.00102    0.00756    0.05137
 40 Cu    0.00452    0.03386   -0.09037
 41 Cu   -0.00287    0.00196   -0.04230
 42 Cu    0.02081   -0.00769   -0.02838
 43 Cu   -0.00009   -0.00027   -0.00007
 44 Cu   -0.00143   -0.00276    0.00356
 45 Cu   -0.00356    0.00118   -0.01078
 46 Cu    0.00130   -0.00632   -0.00219
 47 Cu    0.00138    0.00217   -0.00207
 48 H    -0.00936    0.00938    0.00023
 49 H     0.00918    0.00195    0.00955
 50 H    -0.00414    0.00912   -0.00065
 51 H    -0.01226    0.01207   -0.00560
 52 H     0.00499    0.00516    0.00266
 53 H    -0.00856   -0.00117   -0.00263
 54 H     0.00090   -0.00118   -0.00507
 55 H    -0.00584    0.01995    0.00037
 56 H    -0.00943    0.02203   -0.01791
 57 H     0.00605    0.01652   -0.00710
 58 H     0.00427    0.00029   -0.00011
 59 H    -0.00112    0.00561    0.00115
 60 H     0.00403   -0.00319   -0.00458
 61 H    -0.00007    0.00110    0.00842
 62 H    -0.00327    0.00555    0.01398
 63 H    -0.01691   -0.01083    0.00246
 64 H    -0.00831    0.00182    0.00770
 65 O     0.00166   -0.00486   -0.01003
 66 O    -0.01719   -0.02753    0.02024
 67 O    -0.00281   -0.00444   -0.02895
 68 O     0.00773   -0.00093   -0.00288
 69 O     0.00380   -0.01432   -0.01067
 70 O     0.00335    0.02451    0.01637
 71 O    -0.00343   -0.00038    0.00576
 72 O     0.01245   -0.00424    0.00701

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164594    1.485401   14.183349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453750    3.705331   14.192488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734647    1.482969   14.188475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998909    3.713502   14.224669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305058    4.443641   16.282955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018406    2.213810   16.290281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738710    4.439873   16.393979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447871    2.195281   16.271728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736251    5.925191   14.200094    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018456    8.155163   14.191481    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302449    5.927438   14.194220    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587678    8.160020   14.188312    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571798    6.686295   16.269163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303452    8.912436   16.285858    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032631    6.684102   16.281141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301294    1.480780   14.185102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601320    3.713712   14.203903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155553    4.447825   16.304513    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590141    2.220379   16.271224    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158915    5.934609   14.174853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448546    8.139701   14.203907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733585    8.891934   16.267645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442111    6.677456   16.322749    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158714    8.895862   16.262796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291821    1.210941   20.033808    ( 0.0000,  0.0000,  0.0000)
  49 H      6.996647    2.065862   19.152180    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881757    2.049280   21.050965    ( 0.0000,  0.0000,  0.0000)
  51 H      2.955514    4.245137   19.966477    ( 0.0000,  0.0000,  0.0000)
  52 H      2.399776    5.201878   17.233004    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646989    3.560652   20.086609    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977162    4.679671   19.041406    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528099    1.262609   20.915488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.275632    3.419165   20.308735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443440    5.893236   20.808923    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732096    6.641320   20.962456    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802972    8.687891   20.043160    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010845    8.886294   19.046137    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604012    7.809916   20.438481    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983562    8.438293   18.959903    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709143    5.597688   20.437299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619665    7.196900   20.541561    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477028    2.095529   20.013911    ( 0.0000,  0.0000,  0.0000)
  66 O      3.931117    4.202409   19.753974    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098683    8.665154   19.914934    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908795    2.125479   21.243239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038846    6.770890   21.070591    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823327    8.712709   19.999338    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125134    4.452246   19.991035    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160470    6.410546   20.830746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:12:22  -4.50   +inf  -266.435236    3             
iter:   2  15:12:39  -5.60  -3.67  -266.434814    3             
iter:   3  15:12:57  -6.31  -3.75  -266.434590    2             
iter:   4  15:13:15  -5.82  -3.90  -266.434512    3             
iter:   5  15:13:33  -6.36  -4.08  -266.434387    2             
iter:   6  15:13:51  -6.66  -4.25  -266.434383    2             
iter:   7  15:14:09  -6.44  -4.36  -266.434434    2             
iter:   8  15:14:26  -7.38  -4.63  -266.434405    2             
iter:   9  15:14:44  -7.38  -4.68  -266.434379    2             
iter:  10  15:15:02  -7.72  -4.81  -266.434375    2             

Converged after 10 iterations.

Dipole moment: (30.350334, 25.984625, -1.101990) |e|*Ang

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

Kinetic:       -607.645898
Potential:     +455.685250
External:        +0.000000
XC:            -125.119704
Entropy (-ST):   -0.539320
Local:          +10.915637
--------------------------
Free energy:   -266.704036
Extrapolated:  -266.434375

Fermi level: -3.23024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51026    0.23567
  0   295     -3.39968    0.21120
  0   296     -3.34029    0.18759
  0   297     -3.25084    0.13783

  1   294     -3.64518    0.24612
  1   295     -3.51950    0.23687
  1   296     -3.45803    0.22676
  1   297     -3.34330    0.18899


No gap

Forces in eV/Ang:
  0 Cu    0.01289   -0.00276    0.03929
  1 Cu    0.00315   -0.00781    0.04239
  2 Cu   -0.00800   -0.00313    0.03496
  3 Cu    0.00061    0.00565    0.04602
  4 Cu    0.02667    0.00959   -0.04930
  5 Cu    0.00382   -0.02900   -0.00421
  6 Cu   -0.01316    0.03341    0.07888
  7 Cu   -0.00648   -0.00805   -0.03041
  8 Cu   -0.00507   -0.00327    0.00088
  9 Cu    0.00055   -0.00549    0.00146
 10 Cu    0.00453   -0.00207    0.00075
 11 Cu    0.00122    0.00025    0.00412
 12 Cu    0.00512    0.00209    0.00243
 13 Cu   -0.00315   -0.00081    0.00258
 14 Cu   -0.00047    0.00348    0.00419
 15 Cu    0.00001    0.00010    0.00059
 16 Cu    0.00536   -0.00614    0.02280
 17 Cu    0.00702    0.00820    0.03753
 18 Cu    0.00063   -0.00390    0.05408
 19 Cu   -0.00462    0.01180    0.04293
 20 Cu   -0.00016   -0.00217   -0.02023
 21 Cu    0.00993   -0.02117   -0.01469
 22 Cu   -0.03358   -0.01169   -0.06791
 23 Cu    0.00007    0.00105   -0.00372
 24 Cu    0.00334   -0.00253    0.00184
 25 Cu   -0.00125    0.00029    0.00165
 26 Cu   -0.00209   -0.00227    0.00216
 27 Cu    0.00335   -0.00121    0.00082
 28 Cu   -0.00033   -0.00477   -0.00117
 29 Cu   -0.00192   -0.00048    0.00437
 30 Cu   -0.00350    0.00593    0.05376
 31 Cu   -0.00245   -0.00049    0.04316
 32 Cu    0.00364    0.00113   -0.03971
 33 Cu   -0.01175    0.00833   -0.06706
 34 Cu    0.00118    0.00177    0.00665
 35 Cu    0.00019    0.00110    0.00168
 36 Cu    0.00188   -0.00022    0.00568
 37 Cu    0.00496    0.00342    0.00285
 38 Cu   -0.00441   -0.00456    0.05387
 39 Cu   -0.00110    0.00756    0.05123
 40 Cu    0.00359    0.03330   -0.08962
 41 Cu   -0.00412    0.00090   -0.04200
 42 Cu    0.02069   -0.00700   -0.02757
 43 Cu    0.00084    0.00069   -0.00271
 44 Cu    0.00128   -0.00077    0.00100
 45 Cu   -0.00260   -0.00101    0.00185
 46 Cu    0.00080    0.00056    0.00417
 47 Cu    0.00303   -0.00083   -0.00034
 48 H     0.00219    0.00234    0.00091
 49 H     0.00832    0.00203    0.01460
 50 H    -0.00321    0.00673   -0.00132
 51 H    -0.01211   -0.00083   -0.00071
 52 H     0.00466    0.00409   -0.00127
 53 H    -0.00604   -0.00501   -0.00252
 54 H    -0.00055   -0.00498    0.00296
 55 H    -0.00792    0.00165   -0.00438
 56 H    -0.00720   -0.00505    0.00285
 57 H     0.00867   -0.00149   -0.00652
 58 H    -0.00424   -0.00242    0.00080
 59 H     0.00955    0.01022    0.00003
 60 H    -0.00001   -0.01090    0.01263
 61 H    -0.00262    0.00170    0.00082
 62 H    -0.00710   -0.00287   -0.00052
 63 H    -0.01649   -0.01210   -0.00290
 64 H    -0.00582   -0.00856    0.00882
 65 O    -0.00188   -0.00354   -0.02519
 66 O    -0.01963    0.03497    0.01532
 67 O     0.00130    0.01034   -0.00794
 68 O     0.00819    0.01738   -0.00750
 69 O     0.00068    0.00634    0.00075
 70 O    -0.00819    0.01507   -0.00403
 71 O    -0.00855    0.00194   -0.00822
 72 O     0.01210   -0.00541   -0.00439

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164460    1.484510   14.183136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454444    3.705728   14.193623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733861    1.483366   14.187480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000244    3.713169   14.226753    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307981    4.443644   16.285318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018831    2.213459   16.290573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740366    4.440457   16.396642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448019    2.196196   16.271924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736032    5.924083   14.200521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016595    8.154263   14.190920    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302234    5.926702   14.195610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586023    8.158969   14.189198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572348    6.685720   16.269925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301608    8.911834   16.286647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033274    6.684609   16.281543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301132    1.479511   14.184811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601748    3.712598   14.205456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158869    4.448473   16.306473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591020    2.219798   16.273275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157720    5.933707   14.175229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446516    8.138184   14.203874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731919    8.892508   16.264784    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443021    6.676411   16.321307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157719    8.896124   16.262647    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290141    1.209595   20.035785    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997156    2.067081   19.154527    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883793    2.051777   21.051893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945527    4.245118   19.961996    ( 0.0000,  0.0000,  0.0000)
  52 H      2.401761    5.205522   17.236460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643112    3.562492   20.086604    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977502    4.679201   19.038912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526413    1.270523   20.916052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269495    3.420358   20.303928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447768    5.894054   20.804389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734052    6.637473   20.961254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801764    8.686842   20.041199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014072    8.881158   19.048739    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603143    7.807974   20.439518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981777    8.435567   18.959250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703361    5.593012   20.438638    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616225    7.192125   20.548644    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479523    2.095823   20.014693    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922067    4.204414   19.753555    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097598    8.662732   19.913732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911134    2.131577   21.242322    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039973    6.768584   21.071718    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822049    8.717574   20.003167    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122676    4.453466   19.989623    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161284    6.405125   20.827992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:33  -3.97   +inf  -266.438905    3             
iter:   2  15:15:51  -4.91  -3.32  -266.436687    3             
iter:   3  15:16:09  -5.63  -3.44  -266.435260    3             
iter:   4  15:16:26  -5.60  -3.62  -266.434855    3             
iter:   5  15:16:44  -5.58  -3.81  -266.434605    3             
iter:   6  15:17:02  -6.22  -3.88  -266.434535    2             
iter:   7  15:17:20  -5.91  -4.06  -266.434580    3             
iter:   8  15:17:38  -6.77  -4.32  -266.434551    2             
iter:   9  15:17:56  -6.67  -4.31  -266.434477    2             
iter:  10  15:18:13  -7.80  -4.56  -266.434478    2             

Converged after 10 iterations.

Dipole moment: (30.279815, 25.963378, -1.101156) |e|*Ang

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

Kinetic:       -607.687828
Potential:     +455.728024
External:        +0.000000
XC:            -125.113731
Entropy (-ST):   -0.539361
Local:          +10.908737
--------------------------
Free energy:   -266.704159
Extrapolated:  -266.434478

Fermi level: -3.22933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50920    0.23565
  0   295     -3.39875    0.21119
  0   296     -3.33932    0.18756
  0   297     -3.24973    0.13770

  1   294     -3.64471    0.24613
  1   295     -3.51854    0.23686
  1   296     -3.45709    0.22675
  1   297     -3.34216    0.18888


No gap

Forces in eV/Ang:
  0 Cu    0.01312   -0.00296    0.03962
  1 Cu    0.00336   -0.00766    0.04303
  2 Cu   -0.00820   -0.00327    0.03544
  3 Cu    0.00057    0.00587    0.04646
  4 Cu    0.02793    0.01244   -0.04593
  5 Cu    0.00340   -0.03057   -0.00483
  6 Cu   -0.01293    0.03423    0.08360
  7 Cu   -0.00635   -0.00867   -0.03093
  8 Cu   -0.00621   -0.00003    0.00465
  9 Cu   -0.00140   -0.00845   -0.00236
 10 Cu    0.00794   -0.00391    0.00468
 11 Cu   -0.00238    0.00061   -0.00113
 12 Cu   -0.00211   -0.00012    0.00279
 13 Cu   -0.00246    0.00076    0.00596
 14 Cu    0.00170   -0.00012    0.00504
 15 Cu    0.00075   -0.00372    0.00334
 16 Cu    0.00534   -0.00591    0.02344
 17 Cu    0.00693    0.00804    0.03813
 18 Cu    0.00076   -0.00358    0.05465
 19 Cu   -0.00454    0.01168    0.04346
 20 Cu   -0.00063   -0.00384   -0.01780
 21 Cu    0.01062   -0.02239   -0.01026
 22 Cu   -0.03532   -0.01329   -0.06391
 23 Cu    0.00200    0.00289   -0.00570
 24 Cu    0.00816   -0.00055    0.00333
 25 Cu   -0.00248   -0.00051   -0.00377
 26 Cu    0.00012    0.00059   -0.00057
 27 Cu    0.00379    0.00202    0.00525
 28 Cu    0.00577   -0.00180   -0.00021
 29 Cu   -0.00308   -0.00288    0.00809
 30 Cu   -0.00350    0.00587    0.05413
 31 Cu   -0.00256   -0.00038    0.04374
 32 Cu    0.00349   -0.00073   -0.03833
 33 Cu   -0.01122    0.00942   -0.06234
 34 Cu    0.00165    0.00540    0.01345
 35 Cu    0.00146    0.00235   -0.00007
 36 Cu   -0.00672   -0.00327    0.00603
 37 Cu    0.00114    0.00439   -0.00191
 38 Cu   -0.00452   -0.00430    0.05429
 39 Cu   -0.00109    0.00743    0.05164
 40 Cu    0.00114    0.03235   -0.08845
 41 Cu   -0.00563   -0.00054   -0.04218
 42 Cu    0.02013   -0.00760   -0.02525
 43 Cu    0.00389   -0.00011   -0.00484
 44 Cu    0.00569    0.00402   -0.00187
 45 Cu    0.00094   -0.00266    0.01657
 46 Cu   -0.00205    0.01157    0.00931
 47 Cu    0.00390   -0.00321    0.00409
 48 H     0.02057   -0.01062   -0.00697
 49 H     0.00048   -0.00236   -0.00190
 50 H     0.00444    0.00404   -0.00861
 51 H    -0.01497   -0.01126    0.01583
 52 H     0.00422   -0.00154   -0.00587
 53 H     0.00067   -0.00491   -0.00457
 54 H    -0.00417   -0.00953    0.00928
 55 H    -0.00614   -0.02045   -0.01066
 56 H    -0.01090   -0.01300    0.02447
 57 H    -0.00168   -0.01050   -0.00033
 58 H    -0.00588   -0.00604    0.00254
 59 H     0.00551    0.02081    0.00625
 60 H    -0.00196   -0.01597    0.02820
 61 H    -0.00312    0.00463   -0.00708
 62 H    -0.01260   -0.00804   -0.01495
 63 H    -0.00401    0.00473    0.00136
 64 H     0.00391   -0.01088    0.00925
 65 O    -0.01582    0.01220   -0.00557
 66 O    -0.00967    0.05175   -0.01471
 67 O     0.00433    0.01487    0.01144
 68 O    -0.00662    0.02595    0.01370
 69 O     0.00517    0.02554   -0.00089
 70 O     0.00660   -0.01352   -0.02421
 71 O    -0.01115   -0.00391   -0.01739
 72 O    -0.00407   -0.01001   -0.01723

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |      Cu          |  
 |    Cu    Cu    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     1.163924    1.480946   14.182286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457220    3.707317   14.198165    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730718    1.484951   14.183499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005587    3.711836   14.235087    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319671    4.443653   16.294767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020529    2.212055   16.291739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746992    4.442792   16.407292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448610    2.199855   16.272706    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735157    5.919653   14.202226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009152    8.150664   14.188675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301372    5.923756   14.201169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579402    8.154764   14.192741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574551    6.683424   16.272971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294232    8.909426   16.289803    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035848    6.686636   16.283154    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300484    1.474439   14.183648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603461    3.708141   14.211664    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172133    4.451062   16.314313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594535    2.217477   16.281477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152937    5.930098   14.176735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438393    8.132115   14.203743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725258    8.894803   16.253338    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446660    6.672229   16.315542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153737    8.897172   16.262048    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283421    1.204210   20.043689    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999192    2.071956   19.163912    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891936    2.061764   21.055602    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905582    4.245043   19.944072    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409704    5.220098   17.250284    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627607    3.569850   20.086585    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978861    4.677321   19.028936    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519673    1.302179   20.918306    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244948    3.425131   20.284698    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465082    5.897324   20.786253    ( 0.0000,  0.0000,  0.0000)
  58 H      6.741878    6.622089   20.956443    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796934    8.682647   20.033358    ( 0.0000,  0.0000,  0.0000)
  60 H      4.026983    8.860613   19.059150    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599666    7.800204   20.443668    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974637    8.424660   18.956642    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680231    5.574309   20.443993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602464    7.173022   20.576974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489503    2.096996   20.017819    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885865    4.212434   19.751880    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093255    8.653045   19.908921    ( 0.0000,  0.0000,  0.0000)
  68 O      4.920488    2.155970   21.238653    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044484    6.759364   21.076228    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816937    8.737035   20.018483    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112848    4.458348   19.983972    ( 0.0000,  0.0000,  0.0000)
  72 O      5.164543    6.383441   20.816975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:18:44  -2.76   +inf  -266.498265    4             
iter:   2  15:19:02  -3.67  -2.71  -266.460529    3             
iter:   3  15:19:20  -4.37  -2.82  -266.432953    3             
iter:   4  15:19:38  -4.39  -3.01  -266.425168    3             
iter:   5  15:19:56  -4.36  -3.20  -266.422846    3             
iter:   6  15:20:13  -5.07  -3.26  -266.420949    3             
iter:   7  15:20:31  -4.62  -3.45  -266.421002    3             
iter:   8  15:20:49  -5.69  -3.69  -266.420181    2             
iter:   9  15:21:07  -5.39  -3.70  -266.419334    2             
iter:  10  15:21:25  -6.42  -3.93  -266.419245    2             
iter:  11  15:21:42  -5.99  -4.05  -266.419190    3             
iter:  12  15:22:00  -6.64  -4.11  -266.419147    2             
iter:  13  15:22:18  -7.21  -4.37  -266.419155    2             
iter:  14  15:22:36  -7.34  -4.43  -266.419176    2             
iter:  15  15:22:54  -6.75  -4.57  -266.419163    2             
iter:  16  15:23:12  -7.65  -4.59  -266.419160    2             

Converged after 16 iterations.

Dipole moment: (29.975528, 25.724833, -1.094009) |e|*Ang

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

Kinetic:       -607.907256
Potential:     +455.902184
External:        +0.000000
XC:            -125.048809
Entropy (-ST):   -0.539636
Local:          +10.904539
--------------------------
Free energy:   -266.688978
Extrapolated:  -266.419160

Fermi level: -3.22435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50341    0.23554
  0   295     -3.39384    0.21122
  0   296     -3.33435    0.18757
  0   297     -3.24409    0.13730

  1   294     -3.64128    0.24619
  1   295     -3.51307    0.23680
  1   296     -3.45200    0.22673
  1   297     -3.33613    0.18840


No gap

Forces in eV/Ang:
  0 Cu    0.01278   -0.00381    0.03737
  1 Cu    0.00331   -0.00817    0.04247
  2 Cu   -0.00805   -0.00395    0.03327
  3 Cu    0.00032    0.00524    0.04499
  4 Cu    0.03181    0.02285   -0.03651
  5 Cu    0.00119   -0.03659   -0.01076
  6 Cu   -0.01131    0.03592    0.09820
  7 Cu   -0.00700   -0.01130   -0.03731
  8 Cu   -0.00798    0.00952    0.01552
  9 Cu   -0.00811   -0.01903   -0.02016
 10 Cu    0.02038   -0.01265    0.01869
 11 Cu   -0.01821    0.00225   -0.02484
 12 Cu   -0.02670   -0.00615   -0.01048
 13 Cu   -0.00388    0.00691   -0.00338
 14 Cu    0.01062   -0.00575    0.00730
 15 Cu    0.00491   -0.01767   -0.00675
 16 Cu    0.00544   -0.00512    0.02394
 17 Cu    0.00748    0.00853    0.03725
 18 Cu    0.00070   -0.00257    0.05432
 19 Cu   -0.00493    0.01218    0.04244
 20 Cu   -0.00276   -0.01067   -0.01128
 21 Cu    0.01222   -0.02565    0.00413
 22 Cu   -0.04084   -0.01852   -0.05177
 23 Cu    0.00702    0.01229   -0.01618
 24 Cu    0.02489    0.00564    0.00877
 25 Cu   -0.00731   -0.00093   -0.02646
 26 Cu    0.00858    0.00824   -0.01434
 27 Cu    0.00773    0.01591    0.00556
 28 Cu    0.03004    0.00584   -0.02237
 29 Cu   -0.01169   -0.01513   -0.00139
 30 Cu   -0.00330    0.00550    0.05198
 31 Cu   -0.00216   -0.00111    0.04332
 32 Cu    0.00400   -0.00775   -0.03748
 33 Cu   -0.00871    0.01227   -0.04829
 34 Cu    0.00098    0.01699    0.03479
 35 Cu    0.00951    0.00981   -0.00936
 36 Cu   -0.04228   -0.01446    0.00008
 37 Cu   -0.00919    0.00865   -0.03105
 38 Cu   -0.00443   -0.00341    0.05393
 39 Cu   -0.00116    0.00807    0.05008
 40 Cu   -0.00777    0.02786   -0.08700
 41 Cu   -0.01326   -0.00710   -0.04594
 42 Cu    0.01749   -0.00816   -0.01946
 43 Cu    0.01792   -0.00217   -0.01462
 44 Cu    0.02220    0.01956   -0.01549
 45 Cu    0.01432   -0.01097    0.03453
 46 Cu   -0.00809    0.04713    0.02446
 47 Cu    0.00486   -0.01551   -0.00169
 48 H     0.09467   -0.05520   -0.04040
 49 H    -0.03143   -0.02055   -0.06134
 50 H     0.02578   -0.01020   -0.03546
 51 H     0.00661   -0.05213    0.08993
 52 H     0.00048   -0.02538   -0.02396
 53 H     0.03974   -0.00672   -0.01286
 54 H    -0.01954   -0.02570    0.04594
 55 H     0.00803   -0.10751   -0.02864
 56 H    -0.01553   -0.04577    0.11168
 57 H    -0.05896   -0.03418    0.03826
 58 H    -0.00766   -0.01403    0.01230
 59 H     0.01074    0.06087    0.03970
 60 H    -0.02216   -0.01877    0.13978
 61 H    -0.00327    0.01576   -0.03824
 62 H    -0.03181   -0.02399   -0.06945
 63 H     0.06824    0.09463    0.02576
 64 H     0.07985   -0.03836    0.01160
 65 O    -0.07666    0.07682    0.06066
 66 O     0.05183    0.07125   -0.12991
 67 O     0.01044    0.02097    0.09187
 68 O    -0.10311    0.07967    0.05056
 69 O     0.04090    0.08144   -0.04038
 70 O     0.04850   -0.13955   -0.18040
 71 O    -0.02832   -0.01944   -0.06047
 72 O    -0.16164    0.02053   -0.01179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164460    1.484510   14.183136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454444    3.705729   14.193624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733861    1.483366   14.187479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000245    3.713169   14.226754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307982    4.443644   16.285319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018831    2.213459   16.290573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740367    4.440457   16.396643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448019    2.196196   16.271924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736032    5.924083   14.200521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016594    8.154263   14.190920    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302234    5.926701   14.195611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586022    8.158968   14.189198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572349    6.685720   16.269925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301607    8.911834   16.286648    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033274    6.684609   16.281543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301132    1.479511   14.184811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601748    3.712597   14.205456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158870    4.448473   16.306474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591020    2.219798   16.273275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157719    5.933707   14.175229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446515    8.138183   14.203874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731919    8.892508   16.264783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443021    6.676411   16.321307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157719    8.896124   16.262647    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290140    1.209594   20.035785    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997156    2.067081   19.154528    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883794    2.051778   21.051893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945523    4.245118   19.961994    ( 0.0000,  0.0000,  0.0000)
  52 H      2.401762    5.205523   17.236461    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643111    3.562492   20.086604    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977502    4.679201   19.038911    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526413    1.270526   20.916052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269493    3.420359   20.303926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447770    5.894054   20.804387    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734053    6.637472   20.961253    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801764    8.686842   20.041199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014074    8.881156   19.048740    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603142    7.807973   20.439519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981776    8.435565   18.959250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703359    5.593010   20.438638    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616223    7.192123   20.548647    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479524    2.095823   20.014693    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922063    4.204415   19.753555    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097597    8.662731   19.913731    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911135    2.131580   21.242322    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039974    6.768583   21.071719    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822048    8.717576   20.003169    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122675    4.453467   19.989622    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161285    6.405123   20.827990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:23:43  -2.78   +inf  -266.481852    3             
iter:   2  15:24:00  -3.87  -2.80  -266.458002    3             
iter:   3  15:24:18  -4.58  -2.90  -266.445023    3             
iter:   4  15:24:36  -4.46  -3.04  -266.439466    3             
iter:   5  15:24:54  -4.48  -3.22  -266.436327    3             
iter:   6  15:25:12  -5.10  -3.38  -266.436138    2             
iter:   7  15:25:30  -4.88  -3.47  -266.435301    3             
iter:   8  15:25:47  -5.45  -3.77  -266.434579    2             
iter:   9  15:26:05  -5.83  -3.86  -266.434584    3             
iter:  10  15:26:23  -6.65  -4.09  -266.434507    2             
iter:  11  15:26:41  -6.09  -4.06  -266.434620    3             
iter:  12  15:26:59  -6.41  -4.13  -266.434562    2             
iter:  13  15:27:16  -7.05  -4.34  -266.434521    2             
iter:  14  15:27:34  -7.04  -4.48  -266.434462    2             
iter:  15  15:27:52  -7.35  -4.68  -266.434466    2             
iter:  16  15:28:10  -8.03  -4.88  -266.434459    2             

Converged after 16 iterations.

Dipole moment: (30.280656, 25.963552, -1.099975) |e|*Ang

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

Kinetic:       -607.628734
Potential:     +455.674797
External:        +0.000000
XC:            -125.120794
Entropy (-ST):   -0.539390
Local:          +10.909968
--------------------------
Free energy:   -266.704154
Extrapolated:  -266.434459

Fermi level: -3.22876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50851    0.23563
  0   295     -3.39823    0.21121
  0   296     -3.33884    0.18760
  0   297     -3.24925    0.13776

  1   294     -3.64405    0.24613
  1   295     -3.51788    0.23685
  1   296     -3.45652    0.22675
  1   297     -3.34155    0.18886


No gap

Forces in eV/Ang:
  0 Cu    0.01299   -0.00249    0.03966
  1 Cu    0.00316   -0.00789    0.04277
  2 Cu   -0.00798   -0.00285    0.03536
  3 Cu    0.00063    0.00571    0.04613
  4 Cu    0.02751    0.01169   -0.04702
  5 Cu    0.00360   -0.03052   -0.00567
  6 Cu   -0.01295    0.03347    0.08231
  7 Cu   -0.00689   -0.00873   -0.03209
  8 Cu   -0.00547   -0.00056    0.00248
  9 Cu   -0.00124   -0.00777   -0.00284
 10 Cu    0.00731   -0.00421    0.00226
 11 Cu   -0.00287    0.00100   -0.00238
 12 Cu   -0.00183    0.00052   -0.00311
 13 Cu   -0.00294    0.00059   -0.00013
 14 Cu    0.00049    0.00160    0.00201
 15 Cu    0.00058   -0.00357   -0.00240
 16 Cu    0.00533   -0.00640    0.02314
 17 Cu    0.00708    0.00821    0.03783
 18 Cu    0.00061   -0.00413    0.05434
 19 Cu   -0.00470    0.01186    0.04322
 20 Cu   -0.00089   -0.00325   -0.01858
 21 Cu    0.01009   -0.02229   -0.01116
 22 Cu   -0.03486   -0.01321   -0.06487
 23 Cu    0.00099    0.00323   -0.00652
 24 Cu    0.00746   -0.00088    0.00133
 25 Cu   -0.00230   -0.00014   -0.00467
 26 Cu    0.00067    0.00007   -0.00232
 27 Cu    0.00401    0.00152   -0.00064
 28 Cu    0.00538   -0.00252   -0.00566
 29 Cu   -0.00326   -0.00299    0.00214
 30 Cu   -0.00360    0.00630    0.05398
 31 Cu   -0.00247   -0.00054    0.04336
 32 Cu    0.00373   -0.00069   -0.03948
 33 Cu   -0.01074    0.00877   -0.06359
 34 Cu    0.00157    0.00498    0.01073
 35 Cu    0.00209    0.00293   -0.00133
 36 Cu   -0.00652   -0.00284    0.00077
 37 Cu    0.00195    0.00441   -0.00755
 38 Cu   -0.00433   -0.00481    0.05400
 39 Cu   -0.00103    0.00763    0.05141
 40 Cu    0.00155    0.03271   -0.08906
 41 Cu   -0.00601   -0.00002   -0.04288
 42 Cu    0.02011   -0.00750   -0.02625
 43 Cu    0.00474    0.00022   -0.00481
 44 Cu    0.00560    0.00345   -0.00320
 45 Cu    0.00067   -0.00311    0.00862
 46 Cu   -0.00157    0.00931    0.00559
 47 Cu    0.00434   -0.00345   -0.00229
 48 H     0.02156   -0.00930   -0.00800
 49 H     0.00026   -0.00287   -0.00259
 50 H     0.00285    0.00223   -0.00969
 51 H    -0.00889   -0.01206    0.01980
 52 H     0.00395   -0.00216   -0.00565
 53 H     0.00324   -0.00665   -0.00441
 54 H    -0.00432   -0.00873    0.01146
 55 H    -0.00535   -0.02537   -0.01037
 56 H    -0.00649   -0.01549    0.02790
 57 H    -0.00480   -0.01218    0.00265
 58 H    -0.00581   -0.00352    0.00325
 59 H     0.00660    0.02079    0.00816
 60 H    -0.00427   -0.01191    0.02627
 61 H    -0.00245    0.00477   -0.00825
 62 H    -0.01165   -0.00643   -0.01388
 63 H    -0.00078    0.00838    0.00132
 64 H     0.00643   -0.00809    0.00474
 65 O    -0.02270    0.01029   -0.00584
 66 O    -0.00011    0.04006   -0.02052
 67 O     0.00617    0.01529    0.01210
 68 O    -0.01779    0.01911    0.01079
 69 O     0.00556    0.03076   -0.00916
 70 O     0.01401   -0.01975   -0.03202
 71 O    -0.01080   -0.00218   -0.01342
 72 O    -0.02008    0.00239    0.00010

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164460    1.484510   14.183136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454444    3.705728   14.193623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733861    1.483366   14.187480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000244    3.713169   14.226753    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307981    4.443644   16.285318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018831    2.213459   16.290573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740366    4.440457   16.396642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448019    2.196196   16.271924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736032    5.924083   14.200521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016595    8.154263   14.190920    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302234    5.926702   14.195610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586023    8.158969   14.189198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572348    6.685720   16.269925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301608    8.911834   16.286647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033274    6.684609   16.281543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301132    1.479511   14.184811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601748    3.712598   14.205456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158869    4.448473   16.306473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591020    2.219798   16.273275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157720    5.933707   14.175229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446516    8.138184   14.203874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731919    8.892508   16.264784    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443021    6.676411   16.321307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157719    8.896124   16.262647    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290141    1.209595   20.035785    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997156    2.067081   19.154527    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883793    2.051777   21.051893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945527    4.245118   19.961996    ( 0.0000,  0.0000,  0.0000)
  52 H      2.401761    5.205522   17.236460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643112    3.562492   20.086604    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977502    4.679201   19.038912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526413    1.270523   20.916052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269495    3.420358   20.303928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447768    5.894054   20.804389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734052    6.637473   20.961254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801764    8.686842   20.041199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014072    8.881158   19.048739    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603143    7.807974   20.439518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981777    8.435567   18.959250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703361    5.593012   20.438638    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616225    7.192125   20.548644    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479523    2.095823   20.014693    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922067    4.204414   19.753555    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097598    8.662732   19.913732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911134    2.131577   21.242322    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039973    6.768584   21.071718    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822049    8.717574   20.003167    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122676    4.453466   19.989623    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161284    6.405125   20.827992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:28:41  -6.38   +inf  -266.434742    2             
iter:   2  15:28:59  -6.16  -4.05  -266.434601    2             
iter:   3  15:29:17  -7.01  -4.21  -266.434486    2             
iter:   4  15:29:34  -7.44  -4.89  -266.434469    2             

Converged after 4 iterations.

Dipole moment: (30.281078, 25.963529, -1.100794) |e|*Ang

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

Kinetic:       -607.737778
Potential:     +455.773265
External:        +0.000000
XC:            -125.109494
Entropy (-ST):   -0.539371
Local:          +10.909224
--------------------------
Free energy:   -266.704155
Extrapolated:  -266.434469

Fermi level: -3.22914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50892    0.23564
  0   295     -3.39859    0.21120
  0   296     -3.33917    0.18758
  0   297     -3.24960    0.13774

  1   294     -3.64445    0.24613
  1   295     -3.51828    0.23686
  1   296     -3.45689    0.22675
  1   297     -3.34195    0.18887


No gap

Forces in eV/Ang:
  0 Cu    0.01275   -0.00273    0.03951
  1 Cu    0.00305   -0.00788    0.04324
  2 Cu   -0.00788   -0.00301    0.03521
  3 Cu    0.00058    0.00551    0.04652
  4 Cu    0.02766    0.01210   -0.04615
  5 Cu    0.00327   -0.02980   -0.00527
  6 Cu   -0.01271    0.03369    0.08340
  7 Cu   -0.00645   -0.00811   -0.03151
  8 Cu   -0.00471   -0.00079    0.00386
  9 Cu   -0.00122   -0.00798   -0.00349
 10 Cu    0.00722   -0.00462    0.00476
 11 Cu   -0.00266    0.00050   -0.00305
 12 Cu   -0.00184    0.00056    0.00038
 13 Cu   -0.00352   -0.00036    0.00215
 14 Cu    0.00266    0.00173    0.00735
 15 Cu    0.00111   -0.00444   -0.00042
 16 Cu    0.00532   -0.00619    0.02407
 17 Cu    0.00718    0.00840    0.03821
 18 Cu    0.00055   -0.00385    0.05502
 19 Cu   -0.00483    0.01193    0.04364
 20 Cu   -0.00073   -0.00377   -0.01829
 21 Cu    0.01035   -0.02259   -0.01035
 22 Cu   -0.03509   -0.01356   -0.06388
 23 Cu    0.00056    0.00366   -0.00564
 24 Cu    0.00693   -0.00079    0.00453
 25 Cu   -0.00217   -0.00014   -0.00418
 26 Cu    0.00036   -0.00044   -0.00080
 27 Cu    0.00417    0.00358    0.00249
 28 Cu    0.00573   -0.00252   -0.00514
 29 Cu   -0.00424   -0.00265    0.00219
 30 Cu   -0.00348    0.00602    0.05409
 31 Cu   -0.00230   -0.00068    0.04413
 32 Cu    0.00365    0.00000   -0.03901
 33 Cu   -0.01106    0.00881   -0.06284
 34 Cu    0.00076    0.00487    0.01216
 35 Cu    0.00219    0.00334   -0.00154
 36 Cu   -0.00774   -0.00357    0.00432
 37 Cu    0.00221    0.00282   -0.00400
 38 Cu   -0.00425   -0.00457    0.05483
 39 Cu   -0.00101    0.00776    0.05165
 40 Cu    0.00120    0.03208   -0.08873
 41 Cu   -0.00590   -0.00082   -0.04256
 42 Cu    0.02008   -0.00759   -0.02538
 43 Cu    0.00473   -0.00003   -0.00468
 44 Cu    0.00583    0.00338   -0.00121
 45 Cu    0.00139   -0.00266    0.00523
 46 Cu   -0.00050    0.01063    0.00776
 47 Cu    0.00285   -0.00340   -0.00007
 48 H     0.02170   -0.00933   -0.00829
 49 H     0.00032   -0.00238   -0.00257
 50 H     0.00326    0.00282   -0.01046
 51 H    -0.01012   -0.01302    0.01961
 52 H     0.00410   -0.00206   -0.00519
 53 H     0.00311   -0.00644   -0.00452
 54 H    -0.00456   -0.00867    0.01130
 55 H    -0.00592   -0.02410   -0.01068
 56 H    -0.00731   -0.01599    0.02745
 57 H    -0.00420   -0.01182    0.00203
 58 H    -0.00553   -0.00422    0.00297
 59 H     0.00651    0.02075    0.00775
 60 H    -0.00400   -0.01197    0.02722
 61 H    -0.00255    0.00453   -0.00848
 62 H    -0.01195   -0.00701   -0.01394
 63 H    -0.00105    0.00782    0.00229
 64 H     0.00607   -0.00801    0.00595
 65 O    -0.02217    0.01484   -0.00726
 66 O    -0.00384    0.02963   -0.02525
 67 O     0.00330    0.01118    0.01006
 68 O    -0.02503    0.02530    0.00671
 69 O     0.00853    0.02610   -0.01543
 70 O     0.01359   -0.01973   -0.02937
 71 O    -0.01313   -0.00132   -0.01553
 72 O    -0.02174   -0.00224    0.00962

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164460    1.484510   14.183136    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454444    3.705728   14.193623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733861    1.483366   14.187480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000244    3.713169   14.226753    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307981    4.443644   16.285318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018831    2.213459   16.290573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740366    4.440457   16.396642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448019    2.196196   16.271924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736032    5.924083   14.200521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016595    8.154263   14.190920    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302234    5.926702   14.195610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586023    8.158969   14.189198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572348    6.685720   16.269925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301608    8.911834   16.286647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033274    6.684609   16.281543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301132    1.479511   14.184811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601748    3.712598   14.205456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158869    4.448473   16.306473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591020    2.219798   16.273275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157720    5.933707   14.175229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446516    8.138184   14.203874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731919    8.892508   16.264784    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443021    6.676411   16.321307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157719    8.896124   16.262647    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290141    1.209595   20.035785    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997156    2.067081   19.154527    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883793    2.051777   21.051893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945527    4.245118   19.961996    ( 0.0000,  0.0000,  0.0000)
  52 H      2.401761    5.205522   17.236460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643112    3.562492   20.086604    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977502    4.679201   19.038912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526413    1.270523   20.916052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269495    3.420358   20.303928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447768    5.894054   20.804389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734052    6.637473   20.961254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801764    8.686842   20.041199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014072    8.881158   19.048739    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603143    7.807974   20.439518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981777    8.435567   18.959250    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703361    5.593012   20.438638    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616225    7.192125   20.548644    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479523    2.095823   20.014693    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922067    4.204414   19.753555    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097598    8.662732   19.913732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.911134    2.131577   21.242322    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039973    6.768584   21.071718    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822049    8.717574   20.003167    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122676    4.453466   19.989623    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161284    6.405125   20.827992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:05  -6.28   +inf  -266.434784    2             
iter:   2  15:30:23  -5.93  -3.95  -266.434720    2             
iter:   3  15:30:41  -6.82  -4.09  -266.434458    2             
iter:   4  15:30:59  -7.83  -5.01  -266.434460    2             

Converged after 4 iterations.

Dipole moment: (30.280642, 25.963393, -1.100011) |e|*Ang

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

Kinetic:       -607.620286
Potential:     +455.667674
External:        +0.000000
XC:            -125.121403
Entropy (-ST):   -0.539390
Local:          +10.909249
--------------------------
Free energy:   -266.704155
Extrapolated:  -266.434460

Fermi level: -3.22881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.50855    0.23563
  0   295     -3.39828    0.21121
  0   296     -3.33890    0.18760
  0   297     -3.24929    0.13775

  1   294     -3.64411    0.24613
  1   295     -3.51792    0.23685
  1   296     -3.45657    0.22675
  1   297     -3.34159    0.18886


No gap

Forces in eV/Ang:
  0 Cu    0.01292   -0.00283    0.03951
  1 Cu    0.00317   -0.00778    0.04269
  2 Cu   -0.00795   -0.00317    0.03512
  3 Cu    0.00061    0.00570    0.04602
  4 Cu    0.02761    0.01194   -0.04700
  5 Cu    0.00348   -0.03058   -0.00574
  6 Cu   -0.01284    0.03366    0.08267
  7 Cu   -0.00671   -0.00883   -0.03216
  8 Cu   -0.00550   -0.00063    0.00268
  9 Cu   -0.00120   -0.00781   -0.00314
 10 Cu    0.00730   -0.00411    0.00271
 11 Cu   -0.00269    0.00094   -0.00258
 12 Cu   -0.00155    0.00036   -0.00358
 13 Cu   -0.00287   -0.00012   -0.00062
 14 Cu    0.00129    0.00167    0.00321
 15 Cu    0.00076   -0.00415   -0.00293
 16 Cu    0.00536   -0.00609    0.02308
 17 Cu    0.00707    0.00818    0.03768
 18 Cu    0.00062   -0.00381    0.05421
 19 Cu   -0.00468    0.01183    0.04313
 20 Cu   -0.00085   -0.00343   -0.01869
 21 Cu    0.01028   -0.02215   -0.01112
 22 Cu   -0.03510   -0.01311   -0.06496
 23 Cu    0.00092    0.00305   -0.00678
 24 Cu    0.00757   -0.00092    0.00168
 25 Cu   -0.00225   -0.00030   -0.00481
 26 Cu    0.00043   -0.00006   -0.00253
 27 Cu    0.00383    0.00240   -0.00061
 28 Cu    0.00513   -0.00243   -0.00628
 29 Cu   -0.00347   -0.00244    0.00115
 30 Cu   -0.00357    0.00593    0.05387
 31 Cu   -0.00246   -0.00047    0.04331
 32 Cu    0.00370   -0.00076   -0.03937
 33 Cu   -0.01088    0.00882   -0.06363
 34 Cu    0.00151    0.00504    0.01096
 35 Cu    0.00210    0.00303   -0.00111
 36 Cu   -0.00687   -0.00315    0.00113
 37 Cu    0.00185    0.00377   -0.00772
 38 Cu   -0.00436   -0.00448    0.05390
 39 Cu   -0.00105    0.00761    0.05123
 40 Cu    0.00129    0.03257   -0.08938
 41 Cu   -0.00586   -0.00025   -0.04321
 42 Cu    0.02015   -0.00734   -0.02640
 43 Cu    0.00454    0.00001   -0.00513
 44 Cu    0.00532    0.00327   -0.00309
 45 Cu    0.00104   -0.00290    0.00656
 46 Cu   -0.00098    0.00982    0.00608
 47 Cu    0.00392   -0.00326   -0.00249
 48 H     0.02160   -0.00944   -0.00808
 49 H     0.00033   -0.00260   -0.00240
 50 H     0.00316    0.00261   -0.01010
 51 H    -0.01010   -0.01252    0.01950
 52 H     0.00404   -0.00203   -0.00548
 53 H     0.00307   -0.00650   -0.00441
 54 H    -0.00449   -0.00869    0.01120
 55 H    -0.00545   -0.02400   -0.01036
 56 H    -0.00732   -0.01545    0.02738
 57 H    -0.00426   -0.01184    0.00214
 58 H    -0.00548   -0.00408    0.00308
 59 H     0.00635    0.02070    0.00768
 60 H    -0.00397   -0.01219    0.02694
 61 H    -0.00273    0.00463   -0.00818
 62 H    -0.01191   -0.00686   -0.01406
 63 H    -0.00129    0.00764    0.00187
 64 H     0.00608   -0.00819    0.00576
 65 O    -0.02200    0.01256   -0.00575
 66 O    -0.00358    0.03552   -0.02365
 67 O     0.00412    0.01314    0.01122
 68 O    -0.02112    0.02303    0.00885
 69 O     0.00656    0.02800   -0.01277
 70 O     0.01332   -0.02019   -0.03017
 71 O    -0.01241   -0.00173   -0.01492
 72 O    -0.02131   -0.00126    0.00563

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164207    1.484412   14.183173    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454427    3.704976   14.193215    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734840    1.482907   14.187780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000148    3.713400   14.226240    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307826    4.443718   16.284551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018793    2.213362   16.290653    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740414    4.440329   16.395798    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448351    2.195758   16.271816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736268    5.924598   14.199745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017774    8.154257   14.191284    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302334    5.926838   14.195153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586574    8.159008   14.188998    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572890    6.685832   16.269687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302548    8.911600   16.286212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033183    6.684394   16.281725    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301507    1.480150   14.185566    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601887    3.713213   14.204892    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158396    4.448110   16.306418    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591489    2.220122   16.272541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158561    5.933950   14.174841    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447642    8.138593   14.204028    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732628    8.892161   16.265575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443290    6.676609   16.322504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158727    8.895867   16.262573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289632    1.210766   20.033823    ( 0.0000,  0.0000,  0.0000)
  49 H      6.998052    2.067716   19.150198    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881666    2.050928   21.047280    ( 0.0000,  0.0000,  0.0000)
  51 H      2.946145    4.244039   19.966786    ( 0.0000,  0.0000,  0.0000)
  52 H      2.403280    5.204704   17.235617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641663    3.561726   20.085991    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977312    4.678453   19.039478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525235    1.268131   20.913947    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269023    3.419541   20.307137    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447034    5.894826   20.805403    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734357    6.638961   20.962159    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802268    8.689480   20.041749    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012206    8.879228   19.046964    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603530    7.810413   20.438476    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981151    8.437678   18.958690    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703603    5.593387   20.439418    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616404    7.192288   20.547377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476842    2.096188   20.012354    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922163    4.204000   19.755893    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097556    8.665720   19.913124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909427    2.129357   21.241551    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040514    6.770824   21.070419    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822427    8.715561   20.001677    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121005    4.452982   19.990206    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160845    6.405684   20.828829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:30  -4.64   +inf  -266.435799    3             
iter:   2  15:31:48  -5.61  -3.69  -266.435493    2             
iter:   3  15:32:06  -6.44  -3.79  -266.435204    2             
iter:   4  15:32:23  -5.77  -3.98  -266.435097    2             
iter:   5  15:32:41  -6.72  -4.14  -266.435032    2             
iter:   6  15:32:59  -6.44  -4.25  -266.435056    2             
iter:   7  15:33:17  -7.20  -4.57  -266.435034    2             
iter:   8  15:33:35  -7.57  -4.74  -266.435040    2             

Converged after 8 iterations.

Dipole moment: (30.179775, 26.116937, -1.102216) |e|*Ang

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

Kinetic:       -607.859432
Potential:     +455.886033
External:        +0.000000
XC:            -125.096186
Entropy (-ST):   -0.539360
Local:          +10.904223
--------------------------
Free energy:   -266.704720
Extrapolated:  -266.435040

Fermi level: -3.23043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51035    0.23566
  0   295     -3.40001    0.21125
  0   296     -3.34041    0.18756
  0   297     -3.25091    0.13776

  1   294     -3.64575    0.24613
  1   295     -3.51963    0.23686
  1   296     -3.45820    0.22675
  1   297     -3.34345    0.18897


No gap

Forces in eV/Ang:
  0 Cu    0.01258   -0.00325    0.03958
  1 Cu    0.00314   -0.00745    0.04323
  2 Cu   -0.00783   -0.00333    0.03517
  3 Cu    0.00031    0.00584    0.04628
  4 Cu    0.02780    0.01132   -0.04702
  5 Cu    0.00356   -0.02968   -0.00413
  6 Cu   -0.01265    0.03331    0.08287
  7 Cu   -0.00525   -0.00846   -0.03006
  8 Cu   -0.00104   -0.00100    0.00333
  9 Cu   -0.00036   -0.00416   -0.00027
 10 Cu    0.00270   -0.00300    0.00355
 11 Cu   -0.00223   -0.00007   -0.00037
 12 Cu   -0.00161   -0.00021    0.00335
 13 Cu   -0.00096   -0.00056    0.00554
 14 Cu    0.00407   -0.00039    0.00657
 15 Cu    0.00058   -0.00381    0.00241
 16 Cu    0.00536   -0.00579    0.02430
 17 Cu    0.00721    0.00810    0.03828
 18 Cu    0.00044   -0.00344    0.05500
 19 Cu   -0.00483    0.01157    0.04390
 20 Cu   -0.00051   -0.00338   -0.01955
 21 Cu    0.01095   -0.02245   -0.01300
 22 Cu   -0.03484   -0.01268   -0.06598
 23 Cu   -0.00012    0.00101   -0.00001
 24 Cu    0.00339   -0.00030    0.00295
 25 Cu   -0.00089    0.00013   -0.00106
 26 Cu    0.00141   -0.00037   -0.00020
 27 Cu    0.00231    0.00221    0.00452
 28 Cu    0.00378   -0.00036    0.00067
 29 Cu   -0.00112   -0.00161    0.00282
 30 Cu   -0.00338    0.00562    0.05445
 31 Cu   -0.00217   -0.00033    0.04409
 32 Cu    0.00278    0.00015   -0.03835
 33 Cu   -0.01139    0.00840   -0.06430
 34 Cu    0.00038    0.00237    0.00715
 35 Cu    0.00193    0.00164    0.00045
 36 Cu   -0.00308   -0.00091    0.00489
 37 Cu    0.00070    0.00012   -0.00117
 38 Cu   -0.00420   -0.00427    0.05487
 39 Cu   -0.00102    0.00742    0.05170
 40 Cu    0.00191    0.03275   -0.08920
 41 Cu   -0.00472    0.00049   -0.04339
 42 Cu    0.02020   -0.00816   -0.02746
 43 Cu    0.00294   -0.00034    0.00009
 44 Cu    0.00261    0.00189   -0.00070
 45 Cu    0.00180   -0.00061    0.00607
 46 Cu   -0.00136    0.00958    0.00419
 47 Cu    0.00057   -0.00127    0.00265
 48 H     0.01215   -0.00187   -0.00764
 49 H    -0.00041   -0.00097   -0.00753
 50 H    -0.00184    0.00365   -0.01076
 51 H    -0.01233   -0.00512    0.01325
 52 H     0.00069   -0.00228   -0.00264
 53 H     0.00000   -0.00414   -0.00190
 54 H    -0.00395   -0.00404    0.00168
 55 H    -0.00315   -0.01315   -0.00704
 56 H    -0.00444   -0.00668    0.01543
 57 H    -0.00169   -0.00291    0.00026
 58 H    -0.00337    0.00206    0.00082
 59 H     0.00142    0.01453    0.00814
 60 H     0.00030   -0.01283    0.01836
 61 H    -0.00036    0.00837   -0.00805
 62 H    -0.00826   -0.00144   -0.00718
 63 H    -0.00235    0.00280    0.00238
 64 H     0.00468   -0.00663    0.00604
 65 O    -0.01934    0.00519    0.00452
 66 O    -0.00876    0.01129   -0.02668
 67 O     0.00694   -0.00081   -0.00190
 68 O    -0.01725    0.00500    0.02078
 69 O     0.00159    0.00865   -0.01049
 70 O     0.01444   -0.00351   -0.02223
 71 O    -0.00480   -0.00622   -0.00158
 72 O    -0.01062    0.00015    0.00760

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.163193    1.484020   14.183318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454360    3.701968   14.191583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738755    1.481074   14.188982    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999760    3.714325   14.224190    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307209    4.444017   16.281484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018642    2.212970   16.290973    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740606    4.439820   16.392425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449678    2.194009   16.271384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737213    5.926656   14.196641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022487    8.154231   14.192741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302736    5.927382   14.193326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588778    8.159162   14.188199    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575056    6.686279   16.268736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306308    8.910662   16.284471    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032820    6.683535   16.282451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303007    1.482705   14.188585    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602441    3.715674   14.202639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156508    4.446660   16.306199    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593368    2.221419   16.269609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161927    5.934920   14.173288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452148    8.140227   14.204645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735461    8.890774   16.268738    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444364    6.677402   16.327289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162758    8.894841   16.262278    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287598    1.215448   20.025975    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001640    2.070255   19.132884    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873158    2.047533   21.028829    ( 0.0000,  0.0000,  0.0000)
  51 H      2.948617    4.239725   19.985947    ( 0.0000,  0.0000,  0.0000)
  52 H      2.409357    5.201434   17.232246    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635866    3.558664   20.083536    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976551    4.675463   19.041746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520521    1.258565   20.905529    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267136    3.416271   20.319972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.444096    5.897917   20.809458    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735578    6.644910   20.965782    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804282    8.700031   20.043948    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004739    8.871507   19.039861    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605080    7.820169   20.434305    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978649    8.446122   18.956447    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704571    5.594887   20.442537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617122    7.192939   20.542310    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466118    2.097647   20.003000    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922546    4.202344   19.765247    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097391    8.677671   19.910692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902600    2.120475   21.238466    ( 0.0000,  0.0000,  0.0000)
  69 O      0.042677    6.779781   21.065223    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823938    8.707506   19.995715    ( 0.0000,  0.0000,  0.0000)
  71 O      1.114319    4.451047   19.992540    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159088    6.407921   20.832177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:06  -3.46   +inf  -266.437343    3             
iter:   2  15:34:23  -4.79  -3.29  -266.436227    3             
iter:   3  15:34:41  -5.45  -3.33  -266.435575    2             
iter:   4  15:34:59  -4.71  -3.38  -266.435086    2             
iter:   5  15:35:17  -5.41  -3.57  -266.433705    3             
iter:   6  15:35:35  -5.53  -3.77  -266.433801    2             
iter:   7  15:35:53  -6.02  -3.92  -266.433620    3             
iter:   8  15:36:10  -6.05  -4.17  -266.433551    2             
iter:   9  15:36:28  -6.72  -4.33  -266.433551    2             
iter:  10  15:36:46  -7.40  -4.48  -266.433556    2             
iter:  11  15:37:04  -7.45  -4.52  -266.433551    2             

Converged after 11 iterations.

Dipole moment: (29.755063, 26.675479, -1.104865) |e|*Ang

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

Kinetic:       -607.681515
Potential:     +455.717479
External:        +0.000000
XC:            -125.100598
Entropy (-ST):   -0.539375
Local:          +10.900771
--------------------------
Free energy:   -266.703238
Extrapolated:  -266.433551

Fermi level: -3.23386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51381    0.23566
  0   295     -3.40416    0.21148
  0   296     -3.34381    0.18754
  0   297     -3.25466    0.13796

  1   294     -3.64897    0.24612
  1   295     -3.52293    0.23685
  1   296     -3.46167    0.22676
  1   297     -3.34777    0.18938


No gap

Forces in eV/Ang:
  0 Cu    0.01250   -0.00192    0.03805
  1 Cu    0.00285   -0.00902    0.04074
  2 Cu   -0.00758   -0.00224    0.03354
  3 Cu    0.00062    0.00446    0.04429
  4 Cu    0.02784    0.00558   -0.05029
  5 Cu    0.00522   -0.02759   -0.00155
  6 Cu   -0.01336    0.02922    0.07992
  7 Cu   -0.00175   -0.00793   -0.02696
  8 Cu    0.01546    0.00026   -0.00685
  9 Cu    0.00206    0.01033    0.00650
 10 Cu   -0.01408    0.00502   -0.00691
 11 Cu   -0.00223   -0.00304    0.00320
 12 Cu    0.00364   -0.00061    0.00349
 13 Cu    0.00824    0.00252    0.00140
 14 Cu    0.00312   -0.00047   -0.00683
 15 Cu   -0.00171    0.00364   -0.00276
 16 Cu    0.00512   -0.00689    0.02105
 17 Cu    0.00724    0.00946    0.03557
 18 Cu    0.00042   -0.00473    0.05199
 19 Cu   -0.00491    0.01282    0.04132
 20 Cu    0.00101   -0.00000   -0.02435
 21 Cu    0.01138   -0.02285   -0.02139
 22 Cu   -0.03187   -0.00972   -0.07125
 23 Cu   -0.00510   -0.00920    0.01742
 24 Cu   -0.00931    0.00152   -0.00789
 25 Cu    0.00662    0.00171    0.00726
 26 Cu    0.00750   -0.00207   -0.00373
 27 Cu   -0.00280   -0.00750   -0.00426
 28 Cu   -0.00036    0.00472    0.00694
 29 Cu    0.00719   -0.00297   -0.00728
 30 Cu   -0.00358    0.00662    0.05237
 31 Cu   -0.00234   -0.00188    0.04139
 32 Cu    0.00044    0.00158   -0.03882
 33 Cu   -0.01111    0.00488   -0.06962
 34 Cu   -0.00201   -0.00639   -0.02010
 35 Cu    0.00422   -0.00260    0.00292
 36 Cu    0.01803    0.01103   -0.00225
 37 Cu   -0.00202   -0.00307    0.00613
 38 Cu   -0.00402   -0.00530    0.05225
 39 Cu   -0.00102    0.00887    0.04961
 40 Cu    0.00623    0.03684   -0.08961
 41 Cu   -0.00166    0.00700   -0.04532
 42 Cu    0.02080   -0.01076   -0.03239
 43 Cu   -0.00243   -0.00260    0.01439
 44 Cu   -0.00907   -0.00561   -0.00431
 45 Cu    0.00276    0.00086   -0.00780
 46 Cu   -0.00027   -0.00261   -0.01931
 47 Cu   -0.00744    0.00244   -0.00196
 48 H    -0.02167    0.02395   -0.00002
 49 H    -0.00391    0.00211   -0.00771
 50 H    -0.02176    0.01286    0.00677
 51 H    -0.02050    0.03034   -0.02757
 52 H    -0.01484   -0.00208    0.00453
 53 H    -0.00767    0.00571    0.00908
 54 H    -0.00151    0.01641   -0.03748
 55 H     0.00789    0.03833    0.01099
 56 H     0.01222    0.02972   -0.03899
 57 H     0.00997    0.03420   -0.00886
 58 H     0.00623    0.02427   -0.00969
 59 H    -0.01034   -0.01950    0.00873
 60 H     0.02253   -0.00687   -0.00682
 61 H     0.00637    0.01917   -0.00133
 62 H     0.00908    0.01585    0.02196
 63 H    -0.00889   -0.01942    0.00104
 64 H    -0.00206   -0.00368    0.01223
 65 O     0.01114   -0.02991    0.02796
 66 O    -0.03314   -0.05941    0.00677
 67 O     0.00309   -0.04156   -0.04408
 68 O     0.01520   -0.04976    0.03297
 69 O    -0.02599   -0.07012    0.01410
 70 O    -0.00421    0.05944    0.00756
 71 O     0.01769   -0.02327    0.04445
 72 O     0.02205    0.00542    0.00542

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.163959    1.484317   14.183208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454411    3.704243   14.192817    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735794    1.482460   14.188073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000053    3.713626   14.225741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307676    4.443791   16.283803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018756    2.213266   16.290731    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740461    4.440205   16.394976    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448674    2.195332   16.271711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736499    5.925100   14.198988    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018923    8.154251   14.191640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302432    5.926970   14.194708    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587111    8.159045   14.188803    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573418    6.685941   16.269455    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303465    8.911371   16.285787    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033095    6.684185   16.281902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301873    1.480773   14.186302    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602022    3.713813   14.204343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157936    4.447757   16.306365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591947    2.220438   16.271827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159382    5.934186   14.174462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448740    8.138991   14.204179    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733318    8.891823   16.266346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443552    6.676802   16.323670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159710    8.895617   16.262501    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289136    1.211907   20.031910    ( 0.0000,  0.0000,  0.0000)
  49 H      6.998927    2.068335   19.145978    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879592    2.050100   21.042782    ( 0.0000,  0.0000,  0.0000)
  51 H      2.946748    4.242988   19.971457    ( 0.0000,  0.0000,  0.0000)
  52 H      2.404762    5.203907   17.234795    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640250    3.560980   20.085392    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977126    4.677724   19.040031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524086    1.265799   20.911895    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268563    3.418744   20.310266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.446318    5.895580   20.806391    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734655    6.640411   20.963042    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802759    8.692052   20.042285    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010386    8.877346   19.045232    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603908    7.812791   20.437459    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980541    8.439736   18.958143    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703839    5.593753   20.440178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616579    7.192446   20.546142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474228    2.096543   20.010074    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922256    4.203596   19.758173    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097516    8.668633   19.912531    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907763    2.127192   21.240799    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041041    6.773007   21.069153    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822795    8.713597   20.000224    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119375    4.452510   19.990775    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160417    6.406229   20.829645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:37:35  -3.70   +inf  -266.444887    3             
iter:   2  15:37:52  -4.46  -3.14  -266.441501    3             
iter:   3  15:38:10  -5.36  -3.21  -266.436106    2             
iter:   4  15:38:28  -5.18  -3.54  -266.435832    3             
iter:   5  15:38:46  -5.83  -3.74  -266.435444    3             
iter:   6  15:39:04  -6.22  -3.88  -266.435333    2             
iter:   7  15:39:22  -5.71  -3.95  -266.435342    2             
iter:   8  15:39:39  -7.06  -4.38  -266.435260    2             
iter:   9  15:39:57  -6.39  -4.44  -266.435224    2             
iter:  10  15:40:15  -7.42  -4.58  -266.435234    2             

Converged after 10 iterations.

Dipole moment: (30.080401, 26.262141, -1.103313) |e|*Ang

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

Kinetic:       -607.627555
Potential:     +455.666886
External:        +0.000000
XC:            -125.117786
Entropy (-ST):   -0.539362
Local:          +10.912901
--------------------------
Free energy:   -266.704915
Extrapolated:  -266.435234

Fermi level: -3.23071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51044    0.23563
  0   295     -3.40048    0.21131
  0   296     -3.34073    0.18758
  0   297     -3.25132    0.13784

  1   294     -3.64603    0.24613
  1   295     -3.51980    0.23685
  1   296     -3.45847    0.22675
  1   297     -3.34402    0.18910


No gap

Forces in eV/Ang:
  0 Cu    0.01311   -0.00267    0.04270
  1 Cu    0.00329   -0.00790    0.04573
  2 Cu   -0.00818   -0.00323    0.03830
  3 Cu    0.00076    0.00570    0.04909
  4 Cu    0.02777    0.00843   -0.04603
  5 Cu    0.00452   -0.02925   -0.00127
  6 Cu   -0.01349    0.03118    0.08232
  7 Cu   -0.00511   -0.00827   -0.02744
  8 Cu    0.00339   -0.00112    0.00133
  9 Cu    0.00056   -0.00045    0.00361
 10 Cu   -0.00125   -0.00077    0.00155
 11 Cu   -0.00345   -0.00199    0.00333
 12 Cu    0.00027    0.00259    0.00459
 13 Cu   -0.00107    0.00516   -0.00021
 14 Cu    0.00081    0.00130    0.00317
 15 Cu    0.00265    0.00326   -0.00355
 16 Cu    0.00525   -0.00598    0.02419
 17 Cu    0.00696    0.00826    0.03927
 18 Cu    0.00085   -0.00392    0.05546
 19 Cu   -0.00450    0.01181    0.04455
 20 Cu    0.00040   -0.00140   -0.01908
 21 Cu    0.01031   -0.02245   -0.01394
 22 Cu   -0.03304   -0.01141   -0.06596
 23 Cu   -0.00228   -0.00183    0.00572
 24 Cu    0.00057    0.00126   -0.00005
 25 Cu    0.00191    0.00187    0.00398
 26 Cu    0.00341   -0.00059    0.00053
 27 Cu    0.00271   -0.00387    0.00037
 28 Cu    0.00415   -0.00232   -0.00360
 29 Cu    0.00193   -0.00659    0.00124
 30 Cu   -0.00356    0.00611    0.05705
 31 Cu   -0.00279   -0.00066    0.04600
 32 Cu    0.00245   -0.00035   -0.03704
 33 Cu   -0.01067    0.00688   -0.06396
 34 Cu   -0.00062   -0.00127    0.00122
 35 Cu    0.00366    0.00021    0.00412
 36 Cu    0.00303    0.00441    0.00146
 37 Cu    0.00021    0.00367    0.00073
 38 Cu   -0.00455   -0.00434    0.05529
 39 Cu   -0.00120    0.00761    0.05303
 40 Cu    0.00377    0.03461   -0.08623
 41 Cu   -0.00473    0.00321   -0.04064
 42 Cu    0.02027   -0.00849   -0.02593
 43 Cu    0.00185   -0.00017    0.00651
 44 Cu   -0.00120   -0.00029   -0.00217
 45 Cu    0.00101   -0.00150    0.00062
 46 Cu   -0.00247    0.00342   -0.00438
 47 Cu   -0.00177   -0.00545   -0.00344
 48 H     0.00771    0.00045   -0.00393
 49 H    -0.00301   -0.00213   -0.00238
 50 H    -0.00356    0.00934    0.00092
 51 H    -0.01277    0.00679   -0.00341
 52 H    -0.00332   -0.00189   -0.00289
 53 H     0.00017   -0.00093   -0.00014
 54 H    -0.00415    0.00161   -0.00773
 55 H     0.00139    0.00515   -0.00128
 56 H     0.00093    0.00415   -0.00010
 57 H     0.00303    0.00422   -0.00339
 58 H    -0.00168    0.00576   -0.00269
 59 H    -0.00301    0.00174    0.00711
 60 H     0.00864   -0.00679    0.01436
 61 H    -0.00107    0.00865   -0.00297
 62 H    -0.00356    0.00067    0.00043
 63 H    -0.00544   -0.00372    0.00066
 64 H     0.00210   -0.00644    0.00912
 65 O     0.02244    0.00218    0.00540
 66 O    -0.01906    0.01855    0.02528
 67 O    -0.01402    0.00496   -0.00247
 68 O    -0.00498    0.01869   -0.01956
 69 O    -0.01012   -0.01104    0.00455
 70 O    -0.01080    0.00538   -0.01136
 71 O    -0.01000    0.00158   -0.00477
 72 O    -0.00328   -0.00676    0.00282

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.164055    1.483753   14.183269    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454739    3.703814   14.193247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736075    1.482097   14.187975    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000359    3.713489   14.226133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308938    4.443972   16.284481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018950    2.213313   16.290668    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741487    4.440369   16.395723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449304    2.195457   16.271231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736430    5.924901   14.199195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019079    8.154010   14.191645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302613    5.926900   14.195137    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587140    8.158611   14.188928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574386    6.685461   16.269580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303900    8.910741   16.285215    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033606    6.683549   16.282130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302053    1.480693   14.186793    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602707    3.713901   14.204817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159478    4.448124   16.307342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592740    2.220636   16.271826    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159718    5.933923   14.174932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448686    8.138672   14.203986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733356    8.891560   16.265703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443966    6.677315   16.323335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159907    8.894957   16.261977    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289039    1.212472   20.030796    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999791    2.069382   19.144357    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878238    2.051743   21.039775    ( 0.0000,  0.0000,  0.0000)
  51 H      2.940908    4.242351   19.973058    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405815    5.204983   17.235177    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637342    3.561371   20.085031    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976999    4.676997   19.038703    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522557    1.267742   20.910719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265502    3.419763   20.310157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447850    5.896487   20.804917    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735634    6.640192   20.963064    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802140    8.693951   20.042626    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011518    8.873051   19.045592    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603584    7.814391   20.436842    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978764    8.440160   18.957427    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701320    5.591904   20.441165    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615123    7.190074   20.549175    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474165    2.097337   20.009081    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916500    4.205234   19.760124    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095936    8.670252   19.911406    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906567    2.129399   21.239032    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041838    6.773414   21.068783    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822004    8.713343   20.000614    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116290    4.453039   19.990068    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159653    6.403932   20.830348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:40:46  -4.58   +inf  -266.437201    3             
iter:   2  15:41:04  -5.35  -3.55  -266.436456    3             
iter:   3  15:41:22  -6.14  -3.63  -266.435670    2             
iter:   4  15:41:39  -6.24  -3.93  -266.435631    3             
iter:   5  15:41:57  -6.21  -4.09  -266.435509    2             
iter:   6  15:42:15  -6.90  -4.30  -266.435498    2             
iter:   7  15:42:33  -6.66  -4.33  -266.435517    2             
iter:   8  15:42:51  -7.92  -4.69  -266.435514    2             

Converged after 8 iterations.

Dipole moment: (29.956180, 26.435361, -1.102736) |e|*Ang

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

Kinetic:       -607.774479
Potential:     +455.814320
External:        +0.000000
XC:            -125.106189
Entropy (-ST):   -0.539374
Local:          +10.900520
--------------------------
Free energy:   -266.705201
Extrapolated:  -266.435514

Fermi level: -3.23131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51113    0.23565
  0   295     -3.40106    0.21130
  0   296     -3.34123    0.18753
  0   297     -3.25180    0.13776

  1   294     -3.64661    0.24613
  1   295     -3.52042    0.23685
  1   296     -3.45904    0.22674
  1   297     -3.34454    0.18907


No gap

Forces in eV/Ang:
  0 Cu    0.01238   -0.00222    0.03946
  1 Cu    0.00287   -0.00852    0.04266
  2 Cu   -0.00754   -0.00250    0.03528
  3 Cu    0.00049    0.00498    0.04607
  4 Cu    0.02758    0.00967   -0.04697
  5 Cu    0.00387   -0.02919   -0.00448
  6 Cu   -0.01217    0.03194    0.08449
  7 Cu   -0.00412   -0.00836   -0.02960
  8 Cu    0.00281    0.00211   -0.00157
  9 Cu    0.00003    0.00192   -0.00169
 10 Cu   -0.00220    0.00023   -0.00104
 11 Cu   -0.00167    0.00149   -0.00079
 12 Cu   -0.00329   -0.00124   -0.00070
 13 Cu    0.00263   -0.00026    0.00441
 14 Cu   -0.00002    0.00013    0.00018
 15 Cu   -0.00092   -0.00329    0.00200
 16 Cu    0.00523   -0.00657    0.02306
 17 Cu    0.00744    0.00888    0.03774
 18 Cu    0.00028   -0.00438    0.05397
 19 Cu   -0.00504    0.01235    0.04298
 20 Cu    0.00036   -0.00271   -0.02003
 21 Cu    0.01085   -0.02262   -0.01260
 22 Cu   -0.03334   -0.01186   -0.06447
 23 Cu    0.00059   -0.00250    0.00227
 24 Cu   -0.00026   -0.00109   -0.00167
 25 Cu    0.00069   -0.00101   -0.00218
 26 Cu    0.00347   -0.00015   -0.00467
 27 Cu   -0.00207    0.00057    0.00186
 28 Cu    0.00182    0.00200    0.00468
 29 Cu    0.00096    0.00047    0.00088
 30 Cu   -0.00346    0.00659    0.05403
 31 Cu   -0.00211   -0.00133    0.04358
 32 Cu    0.00253    0.00027   -0.03802
 33 Cu   -0.01090    0.00716   -0.06399
 34 Cu    0.00142    0.00100   -0.00394
 35 Cu    0.00077    0.00004   -0.00121
 36 Cu    0.00023    0.00048   -0.00327
 37 Cu   -0.00105   -0.00162   -0.00078
 38 Cu   -0.00397   -0.00504    0.05422
 39 Cu   -0.00112    0.00831    0.05146
 40 Cu    0.00324    0.03346   -0.08844
 41 Cu   -0.00451    0.00212   -0.04329
 42 Cu    0.02008   -0.00914   -0.02645
 43 Cu    0.00082   -0.00144   -0.00122
 44 Cu    0.00093    0.00061   -0.00450
 45 Cu    0.00292   -0.00053    0.00892
 46 Cu    0.00047    0.00353   -0.00077
 47 Cu    0.00030    0.00252    0.00348
 48 H     0.00351    0.00426   -0.00436
 49 H    -0.00048    0.00022   -0.00389
 50 H    -0.00850    0.01013   -0.00371
 51 H    -0.02253    0.00559    0.00461
 52 H    -0.00175   -0.00173   -0.00148
 53 H    -0.00500   -0.00051   -0.00175
 54 H    -0.00627    0.00044   -0.01420
 55 H     0.00127    0.00759   -0.00136
 56 H    -0.01266    0.01269   -0.00281
 57 H    -0.00326    0.00840   -0.00327
 58 H     0.00068    0.00392   -0.00173
 59 H    -0.00503    0.00471    0.00071
 60 H     0.00556   -0.01332    0.00306
 61 H    -0.00217    0.00972   -0.00314
 62 H    -0.00464    0.00267   -0.00622
 63 H    -0.00377    0.00285    0.00587
 64 H    -0.00309   -0.00001    0.00920
 65 O    -0.01157   -0.01102    0.01000
 66 O    -0.00813   -0.00330   -0.01595
 67 O     0.01356   -0.00691   -0.00837
 68 O     0.00541   -0.02158    0.02220
 69 O    -0.00975   -0.00798    0.00296
 70 O     0.00872    0.01389    0.00587
 71 O     0.00471   -0.00635    0.01217
 72 O     0.01521   -0.01314   -0.01239

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |      Cu          |  
 |    Cu    Cu    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     1.165177    1.482254   14.183089    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456313    3.702963   14.193923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737232    1.481278   14.187182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001862    3.713366   14.227862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313002    4.444555   16.287052    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020724    2.213427   16.291697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745158    4.440799   16.398701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451777    2.195728   16.270171    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737045    5.923676   14.199685    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019832    8.153010   14.191028    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303575    5.926415   14.196024    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587920    8.157315   14.188642    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577755    6.684414   16.270601    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305720    8.909041   16.284987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035877    6.682460   16.283286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303313    1.480380   14.187913    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604998    3.713800   14.206022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164045    4.448786   16.309023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595674    2.220673   16.272239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160968    5.932682   14.175484    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448994    8.137246   14.202461    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734132    8.890774   16.264275    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445931    6.678820   16.322170    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161339    8.893454   16.261271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286777    1.214219   20.025744    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003554    2.074947   19.136483    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871643    2.056823   21.026790    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913023    4.239349   19.980248    ( 0.0000,  0.0000,  0.0000)
  52 H      2.408977    5.207497   17.236164    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622768    3.563068   20.083323    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977005    4.673697   19.034245    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514715    1.275431   20.907337    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246845    3.422091   20.308083    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453456    5.901099   20.799769    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739813    6.638099   20.963874    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799545    8.699854   20.043623    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016279    8.848033   19.047199    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602005    7.821671   20.433759    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970216    8.441182   18.952260    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688886    5.581813   20.444856    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608538    7.177390   20.563368    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470844    2.098698   20.006049    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888634    4.208006   19.764211    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092291    8.674875   19.904671    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901907    2.135627   21.235851    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044185    6.775705   21.068262    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819490    8.714728   20.004836    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103626    4.454265   19.988927    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158992    6.390147   20.828225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:22  -3.33   +inf  -266.453272    3             
iter:   2  15:43:40  -4.23  -2.99  -266.446222    3             
iter:   3  15:43:57  -5.03  -3.08  -266.438375    3             
iter:   4  15:44:15  -4.99  -3.32  -266.436780    3             
iter:   5  15:44:33  -5.02  -3.45  -266.435813    3             
iter:   6  15:44:51  -5.66  -3.55  -266.435531    2             
iter:   7  15:45:08  -5.26  -3.76  -266.435523    3             
iter:   8  15:45:26  -6.54  -3.93  -266.435374    2             
iter:   9  15:45:44  -5.84  -4.00  -266.435200    2             
iter:  10  15:46:02  -6.70  -4.30  -266.435175    2             
iter:  11  15:46:20  -6.68  -4.42  -266.435142    2             
iter:  12  15:46:37  -7.32  -4.46  -266.435159    2             
iter:  13  15:46:55  -7.21  -4.66  -266.435149    2             
iter:  14  15:47:13  -7.72  -4.70  -266.435162    2             

Converged after 14 iterations.

Dipole moment: (29.495589, 27.158828, -1.105680) |e|*Ang

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

Kinetic:       -607.881271
Potential:     +455.899464
External:        +0.000000
XC:            -125.078061
Entropy (-ST):   -0.539402
Local:          +10.894407
--------------------------
Free energy:   -266.704863
Extrapolated:  -266.435162

Fermi level: -3.23371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51340    0.23563
  0   295     -3.40395    0.21146
  0   296     -3.34354    0.18748
  0   297     -3.25436    0.13786

  1   294     -3.64919    0.24614
  1   295     -3.52276    0.23684
  1   296     -3.46151    0.22676
  1   297     -3.34696    0.18907


No gap

Forces in eV/Ang:
  0 Cu    0.01306   -0.00222    0.03938
  1 Cu    0.00355   -0.00712    0.04351
  2 Cu   -0.00820   -0.00230    0.03472
  3 Cu    0.00044    0.00614    0.04644
  4 Cu    0.03080    0.01110   -0.04431
  5 Cu    0.00516   -0.02843   -0.00603
  6 Cu   -0.01167    0.03254    0.08991
  7 Cu   -0.00103   -0.00722   -0.02797
  8 Cu    0.00207    0.00604    0.00038
  9 Cu    0.00109    0.00049   -0.00386
 10 Cu    0.00180    0.00160    0.00489
 11 Cu    0.00094   -0.00237   -0.00285
 12 Cu   -0.00550   -0.00941   -0.00430
 13 Cu    0.00777   -0.00329   -0.00135
 14 Cu   -0.00228   -0.00094    0.00011
 15 Cu   -0.00200   -0.00652    0.00480
 16 Cu    0.00512   -0.00664    0.02386
 17 Cu    0.00661    0.00754    0.03768
 18 Cu    0.00114   -0.00425    0.05442
 19 Cu   -0.00440    0.01103    0.04341
 20 Cu    0.00036   -0.00483   -0.02047
 21 Cu    0.01264   -0.02452   -0.01006
 22 Cu   -0.03437   -0.01362   -0.06276
 23 Cu    0.00555    0.00000    0.00128
 24 Cu    0.00066    0.00162    0.00390
 25 Cu    0.00106   -0.00246   -0.00298
 26 Cu    0.00100    0.00260   -0.00213
 27 Cu   -0.00841    0.00346    0.00013
 28 Cu    0.00081    0.00887    0.00199
 29 Cu    0.00113    0.00469   -0.00301
 30 Cu   -0.00351    0.00662    0.05428
 31 Cu   -0.00283   -0.00008    0.04416
 32 Cu    0.00091    0.00099   -0.03604
 33 Cu   -0.01077    0.00754   -0.06132
 34 Cu   -0.00076    0.00021   -0.00512
 35 Cu   -0.00398   -0.00337   -0.00248
 36 Cu   -0.00637   -0.00479   -0.00261
 37 Cu   -0.00409   -0.00351    0.00154
 38 Cu   -0.00475   -0.00501    0.05425
 39 Cu   -0.00100    0.00701    0.05099
 40 Cu    0.00195    0.03082   -0.09040
 41 Cu   -0.00200   -0.00028   -0.04464
 42 Cu    0.02125   -0.01156   -0.02606
 43 Cu   -0.00162    0.00037   -0.00450
 44 Cu    0.00500    0.00678    0.00024
 45 Cu    0.01106    0.00388    0.00429
 46 Cu    0.00579   -0.00653    0.00644
 47 Cu   -0.00146    0.01232    0.00130
 48 H     0.00801    0.00256    0.00352
 49 H     0.00803   -0.00127    0.02346
 50 H    -0.00918    0.01257    0.01033
 51 H     0.00336    0.00466    0.00861
 52 H    -0.00269   -0.00304   -0.00115
 53 H     0.00647   -0.00411    0.00065
 54 H    -0.00977   -0.00235    0.00799
 55 H     0.00599    0.00202   -0.00216
 56 H    -0.02356    0.02044    0.00105
 57 H    -0.02864    0.01420    0.00606
 58 H    -0.00428   -0.00529   -0.00399
 59 H     0.01274   -0.00379   -0.02546
 60 H    -0.01203    0.00061    0.00986
 61 H    -0.00143    0.00319   -0.00219
 62 H     0.00564    0.00392   -0.01077
 63 H     0.00271    0.00263    0.00323
 64 H     0.00505    0.01381    0.00554
 65 O    -0.03440   -0.00490   -0.02127
 66 O     0.02329   -0.02963   -0.02124
 67 O     0.01519   -0.01159   -0.01009
 68 O     0.00598   -0.02169    0.02073
 69 O     0.00839   -0.00416   -0.00030
 70 O     0.01722   -0.01437    0.01720
 71 O     0.01513   -0.00526   -0.00696
 72 O    -0.00366    0.01209   -0.00361

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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      |  
 |    |                  |  
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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     1.164466    1.483205   14.183204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455314    3.703503   14.193495    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736498    1.481798   14.187685    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000909    3.713444   14.226766    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310425    4.444185   16.285421    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019599    2.213355   16.291044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742830    4.440527   16.396813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450209    2.195556   16.270843    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736655    5.924453   14.199374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019354    8.153644   14.191419    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302965    5.926723   14.195462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587425    8.158137   14.188823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575618    6.685078   16.269953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304566    8.910119   16.285132    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034437    6.683150   16.282553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302514    1.480579   14.187203    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603545    3.713864   14.205258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161149    4.448366   16.307957    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593814    2.220649   16.271977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160175    5.933469   14.175134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448799    8.138150   14.203428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733640    8.891272   16.265181    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444684    6.677866   16.322909    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160431    8.894407   16.261719    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288211    1.213111   20.028948    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001168    2.071418   19.141477    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875825    2.053602   21.035024    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930706    4.241253   19.975688    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406972    5.205903   17.235538    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632010    3.561992   20.084406    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977001    4.675790   19.037072    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519688    1.270555   20.909482    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258677    3.420615   20.309398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.449901    5.898174   20.803034    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737163    6.639426   20.963360    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801191    8.696111   20.042991    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013260    8.863898   19.046180    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603006    7.817054   20.435714    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975637    8.440534   18.955537    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696771    5.588212   20.442515    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612714    7.185433   20.554367    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472950    2.097835   20.007971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.906305    4.206248   19.761619    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094602    8.671943   19.908942    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904862    2.131678   21.237868    ( 0.0000,  0.0000,  0.0000)
  69 O      0.042697    6.774252   21.068592    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821084    8.713850   20.002159    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111657    4.453488   19.989651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159411    6.398889   20.829572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:47:44  -3.74   +inf  -266.439538    3             
iter:   2  15:48:02  -4.85  -3.30  -266.438267    3             
iter:   3  15:48:20  -5.64  -3.39  -266.436800    2             
iter:   4  15:48:37  -5.25  -3.54  -266.436282    3             
iter:   5  15:48:55  -5.61  -3.67  -266.436045    3             
iter:   6  15:49:13  -6.07  -3.82  -266.435969    2             
iter:   7  15:49:31  -5.82  -4.01  -266.435798    3             
iter:   8  15:49:49  -6.65  -4.22  -266.435747    2             
iter:   9  15:50:07  -6.27  -4.26  -266.435794    2             
iter:  10  15:50:24  -7.22  -4.51  -266.435752    2             
iter:  11  15:50:42  -7.03  -4.56  -266.435789    2             
iter:  12  15:51:00  -7.36  -4.60  -266.435764    2             
iter:  13  15:51:18  -7.93  -4.89  -266.435759    2             

Converged after 13 iterations.

Dipole moment: (29.789043, 26.708701, -1.103954) |e|*Ang

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

Kinetic:       -607.719400
Potential:     +455.759209
External:        +0.000000
XC:            -125.106936
Entropy (-ST):   -0.539382
Local:          +10.901060
--------------------------
Free energy:   -266.705450
Extrapolated:  -266.435759

Fermi level: -3.23213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51189    0.23564
  0   295     -3.40207    0.21136
  0   296     -3.34203    0.18752
  0   297     -3.25266    0.13778

  1   294     -3.64755    0.24614
  1   295     -3.52122    0.23685
  1   296     -3.45989    0.22675
  1   297     -3.34538    0.18907


No gap

Forces in eV/Ang:
  0 Cu    0.01244   -0.00299    0.03939
  1 Cu    0.00305   -0.00803    0.04319
  2 Cu   -0.00775   -0.00317    0.03509
  3 Cu    0.00032    0.00530    0.04631
  4 Cu    0.02882    0.01073   -0.04596
  5 Cu    0.00421   -0.02955   -0.00514
  6 Cu   -0.01185    0.03262    0.08655
  7 Cu   -0.00287   -0.00852   -0.02892
  8 Cu    0.00206    0.00333    0.00051
  9 Cu    0.00026    0.00150   -0.00156
 10 Cu   -0.00035    0.00051    0.00226
 11 Cu   -0.00062    0.00017   -0.00089
 12 Cu   -0.00389   -0.00411   -0.00291
 13 Cu    0.00436   -0.00239    0.00137
 14 Cu   -0.00097    0.00036    0.00078
 15 Cu   -0.00092   -0.00501    0.00263
 16 Cu    0.00530   -0.00590    0.02391
 17 Cu    0.00734    0.00854    0.03811
 18 Cu    0.00036   -0.00355    0.05464
 19 Cu   -0.00490    0.01200    0.04360
 20 Cu    0.00038   -0.00397   -0.02015
 21 Cu    0.01147   -0.02267   -0.01163
 22 Cu   -0.03369   -0.01198   -0.06396
 23 Cu    0.00263   -0.00105    0.00193
 24 Cu    0.00046   -0.00030    0.00126
 25 Cu    0.00060   -0.00102   -0.00188
 26 Cu    0.00207    0.00079   -0.00266
 27 Cu   -0.00469    0.00144    0.00007
 28 Cu    0.00030    0.00474    0.00276
 29 Cu    0.00113    0.00262   -0.00103
 30 Cu   -0.00334    0.00587    0.05432
 31 Cu   -0.00218   -0.00096    0.04412
 32 Cu    0.00199   -0.00010   -0.03731
 33 Cu   -0.01095    0.00771   -0.06316
 34 Cu    0.00057    0.00024   -0.00290
 35 Cu   -0.00094   -0.00113   -0.00056
 36 Cu   -0.00361   -0.00177   -0.00398
 37 Cu   -0.00249   -0.00230   -0.00041
 38 Cu   -0.00414   -0.00429    0.05466
 39 Cu   -0.00118    0.00786    0.05156
 40 Cu    0.00276    0.03202   -0.08950
 41 Cu   -0.00358    0.00062   -0.04398
 42 Cu    0.02052   -0.00946   -0.02651
 43 Cu   -0.00019   -0.00047   -0.00169
 44 Cu    0.00240    0.00255   -0.00166
 45 Cu    0.00661    0.00140    0.00692
 46 Cu    0.00294   -0.00035    0.00232
 47 Cu   -0.00017    0.00620    0.00195
 48 H     0.00633    0.00261   -0.00108
 49 H     0.00245   -0.00047    0.00655
 50 H    -0.00748    0.01099    0.00280
 51 H    -0.00954    0.00493    0.00592
 52 H    -0.00213   -0.00240   -0.00068
 53 H     0.00064   -0.00242   -0.00125
 54 H    -0.00776   -0.00000   -0.00543
 55 H     0.00304    0.00511   -0.00124
 56 H    -0.01431    0.01366   -0.00097
 57 H    -0.01332    0.00867    0.00065
 58 H    -0.00059    0.00082   -0.00261
 59 H     0.00259   -0.00012   -0.00890
 60 H    -0.00109   -0.00541    0.00202
 61 H    -0.00187    0.00668   -0.00303
 62 H    -0.00046    0.00299   -0.00710
 63 H    -0.00158    0.00348    0.00464
 64 H    -0.00035    0.00710    0.00565
 65 O    -0.01297   -0.00367   -0.00300
 66 O     0.01409   -0.02259   -0.01467
 67 O     0.00254   -0.00655   -0.00235
 68 O    -0.00171   -0.01607    0.00378
 69 O    -0.00717   -0.00586   -0.00155
 70 O     0.01749   -0.00962    0.00665
 71 O     0.00225    0.00017    0.00622
 72 O    -0.00925    0.00670    0.01131

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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      |  
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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     1.164818    1.483481   14.183393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455423    3.703603   14.193359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736632    1.481839   14.188001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000767    3.713362   14.226925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309999    4.444074   16.285410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019989    2.213392   16.291297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742741    4.440606   16.397243    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450307    2.195326   16.270851    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736949    5.924289   14.199658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019621    8.153686   14.191498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303145    5.926690   14.195366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587801    8.158262   14.188596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575404    6.685248   16.269918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304858    8.910473   16.285272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034586    6.683318   16.282477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302631    1.480556   14.187210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603527    3.713687   14.205314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160573    4.448223   16.307301    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593660    2.220593   16.271968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160260    5.933410   14.175017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449113    8.138318   14.203108    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734271    8.891348   16.265714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444828    6.677912   16.322980    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160552    8.894733   16.261708    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289103    1.213256   20.028554    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001201    2.071425   19.141724    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875227    2.054743   21.035554    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929388    4.242009   19.975988    ( 0.0000,  0.0000,  0.0000)
  52 H      2.406122    5.205323   17.234911    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631848    3.561671   20.084213    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976373    4.675704   19.036963    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519535    1.270700   20.909594    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256574    3.421145   20.309574    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448972    5.898503   20.802927    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736634    6.639364   20.963163    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801861    8.696114   20.042673    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013679    8.862072   19.046890    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602609    7.817824   20.435291    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974959    8.440432   18.954830    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695788    5.587978   20.442764    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612606    7.185600   20.555515    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472819    2.097510   20.008178    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904900    4.205926   19.760752    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094328    8.671990   19.908193    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904155    2.132017   21.237708    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041898    6.774344   21.068777    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821767    8.713050   20.002962    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110934    4.453527   19.989620    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158289    6.398307   20.830672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:51:49  -5.39   +inf  -266.436051    3             
iter:   2  15:52:07  -6.49  -4.06  -266.435986    2             
iter:   3  15:52:25  -7.00  -4.21  -266.435942    2             
iter:   4  15:52:42  -6.78  -4.28  -266.435939    2             
iter:   5  15:53:00  -7.14  -4.50  -266.435918    2             
iter:   6  15:53:18  -7.45  -4.69  -266.435915    2             

Converged after 6 iterations.

Dipole moment: (29.838189, 26.734117, -1.104106) |e|*Ang

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

Kinetic:       -607.777160
Potential:     +455.811720
External:        +0.000000
XC:            -125.103037
Entropy (-ST):   -0.539394
Local:          +10.902259
--------------------------
Free energy:   -266.705612
Extrapolated:  -266.435915

Fermi level: -3.23251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51236    0.23565
  0   295     -3.40246    0.21137
  0   296     -3.34234    0.18749
  0   297     -3.25318    0.13788

  1   294     -3.64775    0.24613
  1   295     -3.52162    0.23685
  1   296     -3.46026    0.22675
  1   297     -3.34577    0.18908


No gap

Forces in eV/Ang:
  0 Cu    0.01281   -0.00240    0.03854
  1 Cu    0.00324   -0.00768    0.04278
  2 Cu   -0.00793   -0.00238    0.03369
  3 Cu    0.00041    0.00559    0.04562
  4 Cu    0.02998    0.00992   -0.04630
  5 Cu    0.00500   -0.02814   -0.00527
  6 Cu   -0.01251    0.03235    0.08591
  7 Cu   -0.00289   -0.00726   -0.02844
  8 Cu    0.00139    0.00069   -0.00131
  9 Cu    0.00088    0.00077    0.00036
 10 Cu   -0.00023   -0.00035    0.00056
 11 Cu    0.00001   -0.00027   -0.00298
 12 Cu   -0.00012   -0.00031   -0.00166
 13 Cu   -0.00064   -0.00125   -0.00060
 14 Cu   -0.00214    0.00127    0.00013
 15 Cu   -0.00059   -0.00265    0.00320
 16 Cu    0.00523   -0.00646    0.02315
 17 Cu    0.00693    0.00802    0.03644
 18 Cu    0.00078   -0.00411    0.05375
 19 Cu   -0.00478    0.01152    0.04259
 20 Cu   -0.00042   -0.00371   -0.02062
 21 Cu    0.01165   -0.02375   -0.01202
 22 Cu   -0.03453   -0.01344   -0.06518
 23 Cu   -0.00017    0.00123    0.00208
 24 Cu   -0.00149   -0.00027    0.00086
 25 Cu    0.00090   -0.00083   -0.00064
 26 Cu    0.00220   -0.00072    0.00085
 27 Cu    0.00086    0.00066    0.00030
 28 Cu    0.00125   -0.00109    0.00039
 29 Cu   -0.00137    0.00074    0.00057
 30 Cu   -0.00354    0.00654    0.05334
 31 Cu   -0.00246   -0.00045    0.04350
 32 Cu    0.00150    0.00180   -0.03764
 33 Cu   -0.01162    0.00725   -0.06452
 34 Cu   -0.00070    0.00026   -0.00594
 35 Cu   -0.00150    0.00057   -0.00258
 36 Cu    0.00006    0.00158    0.00009
 37 Cu    0.00204   -0.00016    0.00016
 38 Cu   -0.00447   -0.00495    0.05334
 39 Cu   -0.00090    0.00739    0.05009
 40 Cu    0.00319    0.03207   -0.08996
 41 Cu   -0.00249    0.00029   -0.04343
 42 Cu    0.02166   -0.00974   -0.02717
 43 Cu    0.00092    0.00219    0.00239
 44 Cu    0.00168    0.00060    0.00468
 45 Cu   -0.00059   -0.00158    0.00324
 46 Cu    0.00041    0.00179    0.00199
 47 Cu    0.00322   -0.00042    0.00014
 48 H     0.00263    0.00566   -0.00161
 49 H    -0.00081   -0.00169    0.00331
 50 H    -0.00605    0.01014    0.00264
 51 H    -0.00677    0.00754    0.00175
 52 H    -0.00284   -0.00160   -0.00040
 53 H     0.00032   -0.00223   -0.00088
 54 H    -0.00883   -0.00014   -0.00432
 55 H     0.00294    0.00096   -0.00296
 56 H    -0.01064    0.00565    0.00162
 57 H    -0.01199    0.00394   -0.00030
 58 H    -0.00745   -0.00030   -0.00122
 59 H     0.00346   -0.00234   -0.00382
 60 H     0.00596   -0.00787   -0.00318
 61 H    -0.00248    0.00513   -0.00324
 62 H    -0.00119    0.00209   -0.00844
 63 H    -0.00315    0.00661    0.00453
 64 H    -0.00263    0.00314    0.00729
 65 O    -0.00977   -0.00420    0.00180
 66 O    -0.00600   -0.00702   -0.01166
 67 O     0.01220   -0.01072   -0.00849
 68 O     0.00001   -0.01266    0.01579
 69 O    -0.00256    0.00076   -0.00367
 70 O     0.00031    0.00464    0.00495
 71 O     0.00551   -0.00299    0.00278
 72 O     0.00565   -0.00444   -0.00469

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        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |      Cu          |  
 |    Cu    Cu    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     1.166228    1.484584   14.184149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455858    3.704002   14.192814    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737169    1.482005   14.189264    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000199    3.713034   14.227561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308293    4.443631   16.285365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021550    2.213541   16.292308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742385    4.440921   16.398965    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450702    2.194407   16.270885    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738124    5.923634   14.200794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020688    8.153855   14.191811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303865    5.926558   14.194984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589306    8.158762   14.187689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574547    6.685928   16.269777    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306028    8.911887   16.285833    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035181    6.683987   16.282175    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303098    1.480467   14.187239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603452    3.712982   14.205537    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158273    4.447651   16.304677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593044    2.220366   16.271932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160601    5.933174   14.174547    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450370    8.138986   14.201827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736796    8.891651   16.267845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445404    6.678098   16.323265    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161035    8.896035   16.261666    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292667    1.213836   20.026980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001333    2.071453   19.142713    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872837    2.059311   21.037675    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924114    4.245030   19.977188    ( 0.0000,  0.0000,  0.0000)
  52 H      2.402725    5.203004   17.232403    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631196    3.560387   20.083440    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973857    4.675362   19.036525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518924    1.271281   20.910042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248162    3.423266   20.310275    ( 0.0000,  0.0000,  0.0000)
  57 H      0.445255    5.899820   20.802499    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734518    6.639117   20.962375    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804540    8.696128   20.041401    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015356    8.854769   19.049733    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601017    7.820902   20.433599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972250    8.440026   18.952002    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691854    5.587041   20.443757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612174    7.186268   20.560107    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472294    2.096212   20.009007    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899277    4.204636   19.757284    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093229    8.672179   19.905198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901326    2.133374   21.237067    ( 0.0000,  0.0000,  0.0000)
  69 O      0.038703    6.774712   21.069517    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824496    8.709849   20.006175    ( 0.0000,  0.0000,  0.0000)
  71 O      1.108043    4.453686   19.989498    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153804    6.395980   20.835072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:53:49  -4.21   +inf  -266.437343    3             
iter:   2  15:54:07  -5.43  -3.53  -266.436572    2             
iter:   3  15:54:24  -5.94  -3.61  -266.436271    2             
iter:   4  15:54:42  -5.34  -3.69  -266.436045    3             
iter:   5  15:55:00  -6.00  -3.95  -266.435732    2             
iter:   6  15:55:18  -6.10  -4.12  -266.435790    2             
iter:   7  15:55:36  -6.36  -4.29  -266.435781    2             
iter:   8  15:55:54  -6.79  -4.50  -266.435747    2             
iter:   9  15:56:12  -6.95  -4.57  -266.435717    2             
iter:  10  15:56:29  -7.95  -4.69  -266.435717    2             

Converged after 10 iterations.

Dipole moment: (30.034208, 26.832176, -1.106131) |e|*Ang

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

Kinetic:       -607.625237
Potential:     +455.683657
External:        +0.000000
XC:            -125.124608
Entropy (-ST):   -0.539369
Local:          +10.900155
--------------------------
Free energy:   -266.705401
Extrapolated:  -266.435717

Fermi level: -3.23361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51336    0.23564
  0   295     -3.40358    0.21137
  0   296     -3.34332    0.18743
  0   297     -3.25473    0.13815

  1   294     -3.64842    0.24611
  1   295     -3.52272    0.23685
  1   296     -3.46133    0.22674
  1   297     -3.34693    0.18911


No gap

Forces in eV/Ang:
  0 Cu    0.01257   -0.00275    0.03959
  1 Cu    0.00293   -0.00761    0.04330
  2 Cu   -0.00789   -0.00288    0.03503
  3 Cu    0.00038    0.00577    0.04696
  4 Cu    0.02982    0.00898   -0.04482
  5 Cu    0.00544   -0.02586   -0.00445
  6 Cu   -0.01244    0.03304    0.08838
  7 Cu   -0.00365   -0.00739   -0.02584
  8 Cu   -0.00533   -0.00254   -0.00689
  9 Cu    0.00043   -0.00173    0.00330
 10 Cu    0.00290   -0.00107   -0.00256
 11 Cu    0.00439   -0.00120   -0.00404
 12 Cu    0.00414    0.00019    0.00025
 13 Cu   -0.00575    0.00004    0.00190
 14 Cu   -0.00231   -0.00605   -0.00115
 15 Cu    0.00125    0.00597    0.00797
 16 Cu    0.00537   -0.00618    0.02399
 17 Cu    0.00726    0.00818    0.03804
 18 Cu    0.00035   -0.00380    0.05496
 19 Cu   -0.00480    0.01164    0.04374
 20 Cu    0.00015   -0.00382   -0.02069
 21 Cu    0.01149   -0.02396   -0.01006
 22 Cu   -0.03383   -0.01437   -0.06541
 23 Cu   -0.00353    0.00534   -0.00447
 24 Cu   -0.00112    0.00078    0.00044
 25 Cu    0.00024   -0.00166   -0.00015
 26 Cu   -0.00239   -0.00003    0.00647
 27 Cu    0.00410    0.00106   -0.00155
 28 Cu    0.00135   -0.00454    0.00077
 29 Cu    0.00002   -0.00048    0.00397
 30 Cu   -0.00336    0.00582    0.05442
 31 Cu   -0.00216   -0.00040    0.04439
 32 Cu    0.00354    0.00327   -0.03596
 33 Cu   -0.01173    0.00743   -0.06357
 34 Cu   -0.00049    0.00071   -0.00531
 35 Cu   -0.00505    0.00229   -0.00759
 36 Cu    0.00348   -0.00208    0.00609
 37 Cu    0.00441    0.00176    0.00608
 38 Cu   -0.00418   -0.00441    0.05470
 39 Cu   -0.00123    0.00738    0.05168
 40 Cu    0.00381    0.03117   -0.09316
 41 Cu   -0.00073   -0.00171   -0.04237
 42 Cu    0.02284   -0.00868   -0.02698
 43 Cu    0.00171    0.00550    0.00163
 44 Cu    0.00196   -0.00174    0.01550
 45 Cu   -0.00680    0.00011   -0.00305
 46 Cu   -0.00324    0.00223   -0.00085
 47 Cu    0.00402   -0.00524   -0.00139
 48 H    -0.01813    0.01271   -0.00134
 49 H    -0.01193   -0.00618   -0.01489
 50 H     0.00086   -0.00113   -0.00368
 51 H     0.01592    0.01146   -0.01771
 52 H    -0.00030    0.00298    0.00467
 53 H    -0.00310    0.00011    0.00212
 54 H    -0.00707   -0.00164    0.00180
 55 H     0.00642   -0.01315   -0.01040
 56 H     0.01902   -0.02819    0.00975
 57 H     0.00167   -0.01834   -0.00317
 58 H    -0.03033   -0.00286    0.00628
 59 H     0.00369   -0.01176    0.02291
 60 H     0.03399   -0.00281   -0.02695
 61 H    -0.00079   -0.00074   -0.00412
 62 H    -0.00037    0.00260    0.00023
 63 H    -0.00743    0.01787   -0.00018
 64 H    -0.01347   -0.01302    0.00324
 65 O     0.01437   -0.00430    0.02299
 66 O    -0.05427    0.03840   -0.00092
 67 O     0.04106   -0.00787   -0.02383
 68 O    -0.01135    0.00551    0.03448
 69 O     0.00785    0.04150   -0.00827
 70 O    -0.04957    0.04348   -0.00269
 71 O     0.00884   -0.00529   -0.00406
 72 O     0.03707   -0.01707   -0.03877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    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     1.165276    1.483839   14.183638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455564    3.703732   14.193182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736807    1.481893   14.188411    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000582    3.713255   14.227132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309444    4.443930   16.285396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020496    2.213440   16.291625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742625    4.440708   16.397802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450435    2.195028   16.270862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737331    5.924076   14.200027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019967    8.153741   14.191599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303379    5.926647   14.195242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588290    8.158424   14.188302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575126    6.685469   16.269872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305238    8.910932   16.285454    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034779    6.683535   16.282379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302783    1.480527   14.187220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603502    3.713458   14.205386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159826    4.448037   16.306449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593460    2.220519   16.271956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160371    5.933333   14.174864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449521    8.138535   14.202692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735091    8.891446   16.266406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445015    6.677973   16.323073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160709    8.895156   16.261695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290260    1.213444   20.028043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001244    2.071434   19.142045    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874451    2.056227   21.036243    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927674    4.242990   19.976378    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405019    5.204570   17.234096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631636    3.561254   20.083962    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975555    4.675593   19.036820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519337    1.270889   20.909740    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253841    3.421834   20.309802    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447765    5.898931   20.802788    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735946    6.639284   20.962907    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802731    8.696118   20.042260    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014224    8.859700   19.047814    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602092    7.818824   20.434741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974079    8.440300   18.953911    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694510    5.587674   20.443086    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612465    7.185817   20.557007    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472648    2.097088   20.008448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903073    4.205507   19.759626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093971    8.672051   19.907220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903236    2.132458   21.237500    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040860    6.774464   21.069018    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822653    8.712010   20.004006    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109995    4.453579   19.989581    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156832    6.397551   20.832101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:57:01  -4.54   +inf  -266.437932    3             
iter:   2  15:57:18  -5.20  -3.50  -266.437286    3             
iter:   3  15:57:36  -6.02  -3.60  -266.436176    2             
iter:   4  15:57:54  -5.81  -3.88  -266.436085    3             
iter:   5  15:58:12  -6.43  -4.12  -266.436061    2             
iter:   6  15:58:29  -6.61  -4.22  -266.436061    2             
iter:   7  15:58:47  -6.57  -4.39  -266.436009    2             
iter:   8  15:59:05  -7.35  -4.65  -266.435993    2             
iter:   9  15:59:23  -7.31  -4.70  -266.435995    2             
iter:  10  15:59:41  -8.20  -4.88  -266.435995    2             

Converged after 10 iterations.

Dipole moment: (29.901292, 26.767458, -1.104418) |e|*Ang

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

Kinetic:       -607.670013
Potential:     +455.723312
External:        +0.000000
XC:            -125.116075
Entropy (-ST):   -0.539392
Local:          +10.896477
--------------------------
Free energy:   -266.705691
Extrapolated:  -266.435995

Fermi level: -3.23268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.51240    0.23563
  0   295     -3.40265    0.21138
  0   296     -3.34254    0.18750
  0   297     -3.25351    0.13797

  1   294     -3.64778    0.24612
  1   295     -3.52173    0.23684
  1   296     -3.46042    0.22675
  1   297     -3.34593    0.18908


No gap

Forces in eV/Ang:
  0 Cu    0.01280   -0.00292    0.03928
  1 Cu    0.00321   -0.00769    0.04280
  2 Cu   -0.00781   -0.00305    0.03459
  3 Cu    0.00056    0.00560    0.04587
  4 Cu    0.02931    0.01015   -0.04605
  5 Cu    0.00502   -0.02874   -0.00456
  6 Cu   -0.01253    0.03274    0.08574
  7 Cu   -0.00333   -0.00846   -0.02814
  8 Cu   -0.00020    0.00020   -0.00378
  9 Cu   -0.00003    0.00077   -0.00104
 10 Cu    0.00039   -0.00104   -0.00159
 11 Cu    0.00125    0.00048   -0.00343
 12 Cu   -0.00157   -0.00052   -0.00434
 13 Cu   -0.00039   -0.00126   -0.00120
 14 Cu   -0.00208   -0.00107   -0.00244
 15 Cu    0.00053   -0.00063    0.00161
 16 Cu    0.00513   -0.00597    0.02336
 17 Cu    0.00692    0.00810    0.03751
 18 Cu    0.00079   -0.00365    0.05413
 19 Cu   -0.00478    0.01162    0.04321
 20 Cu    0.00048   -0.00393   -0.02077
 21 Cu    0.01137   -0.02301   -0.01181
 22 Cu   -0.03371   -0.01234   -0.06515
 23 Cu   -0.00014    0.00225   -0.00073
 24 Cu   -0.00039   -0.00077    0.00022
 25 Cu    0.00074   -0.00065   -0.00131
 26 Cu    0.00094   -0.00045   -0.00013
 27 Cu   -0.00024    0.00146   -0.00248
 28 Cu    0.00065   -0.00095   -0.00019
 29 Cu   -0.00027    0.00156   -0.00164
 30 Cu   -0.00365    0.00598    0.05396
 31 Cu   -0.00258   -0.00054    0.04354
 32 Cu    0.00268    0.00075   -0.03743
 33 Cu   -0.01095    0.00793   -0.06399
 34 Cu    0.00028   -0.00012   -0.00496
 35 Cu   -0.00182    0.00131   -0.00432
 36 Cu    0.00292    0.00204   -0.00024
 37 Cu    0.00072   -0.00136   -0.00128
 38 Cu   -0.00441   -0.00443    0.05391
 39 Cu   -0.00092    0.00754    0.05110
 40 Cu    0.00334    0.03178   -0.09074
 41 Cu   -0.00237   -0.00004   -0.04338
 42 Cu    0.02177   -0.00889   -0.02686
 43 Cu    0.00096    0.00245   -0.00114
 44 Cu    0.00237    0.00054    0.00465
 45 Cu    0.00068   -0.00186   -0.00216
 46 Cu    0.00013    0.00038   -0.00199
 47 Cu    0.00241   -0.00005   -0.00070
 48 H    -0.00744    0.00631   -0.00049
 49 H    -0.00323   -0.00279   -0.00382
 50 H    -0.00231    0.00243   -0.00097
 51 H     0.00523    0.00513   -0.00462
 52 H    -0.00091    0.00013    0.00172
 53 H    -0.00079   -0.00085    0.00102
 54 H    -0.00540   -0.00026   -0.00187
 55 H     0.00577   -0.00349   -0.00502
 56 H     0.00749   -0.00672    0.00411
 57 H    -0.00422   -0.00405   -0.00040
 58 H    -0.01184   -0.00109    0.00242
 59 H     0.00243   -0.00707    0.00701
 60 H     0.01427    0.00186   -0.01274
 61 H    -0.00082    0.00230   -0.00328
 62 H     0.00076    0.00263   -0.00205
 63 H    -0.00215    0.01116    0.00263
 64 H    -0.00684   -0.00151    0.00115
 65 O     0.00026    0.00219    0.00257
 66 O    -0.01843   -0.00050   -0.00077
 67 O     0.00728   -0.00818   -0.00883
 68 O    -0.00019   -0.00045    0.02436
 69 O    -0.00237    0.00423   -0.00610
 70 O    -0.01144   -0.00110   -0.00204
 71 O     0.00352   -0.00320    0.00152
 72 O     0.00572   -0.00053    0.00574

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   145.765   145.763   0.6% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    935.632   935.632   3.7% ||
Hamiltonian:                               125.480     0.708   0.0% |
 Atomic:                                     7.353     1.099   0.0% |
  XC Correction:                             6.254     6.254   0.0% |
 Calculate atomic Hamiltonians:             75.567    75.567   0.3% |
 Communicate:                                8.380     8.380   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.295     0.295   0.0% |
 XC 3D grid:                                33.177    33.177   0.1% |
LCAO initialization:                        43.422     0.159   0.0% |
 LCAO eigensolver:                           6.810     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.491     6.491   0.0% |
  Orbital Layouts:                           0.183     0.183   0.0% |
  Potential matrix:                          0.115     0.115   0.0% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              34.174    34.174   0.1% |
 Set positions (LCAO WFS):                   2.279     1.959   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.161     0.161   0.0% |
  mktci:                                     0.156     0.156   0.0% |
PWDescriptor:                                0.082     0.082   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               24013.149   318.733   1.3% ||
 Davidson:                               19912.288  5959.007  23.4% |--------|
  Apply H:                                1597.323  1558.439   6.1% |-|
   HMM T:                                   38.884    38.884   0.2% |
  Subspace diag:                          3022.780     0.193   0.0% |
   calc_h_matrix:                         2047.044   465.489   1.8% ||
    Apply H:                              1581.555  1542.260   6.1% |-|
     HMM T:                                 39.295    39.295   0.2% |
   diagonalize:                            118.225   118.225   0.5% |
   rotate_psi:                             857.318   857.318   3.4% ||
  calc. matrices:                         6561.477  3412.701  13.4% |----|
   Apply H:                               3148.776  3070.824  12.1% |----|
    HMM T:                                  77.952    77.952   0.3% |
  diagonalize:                            1000.054  1000.054   3.9% |-|
  rotate_psi:                             1771.647  1771.647   7.0% |--|
 Density:                                 1985.309     0.036   0.0% |
  Atomic density matrices:                  14.755    14.755   0.1% |
  Mix:                                    1075.655  1075.655   4.2% |-|
  Multipole moments:                         1.776     1.776   0.0% |
  Pseudo density:                          893.087   893.054   3.5% ||
   Symmetrize density:                       0.033     0.033   0.0% |
 Hamiltonian:                             1647.088     9.415   0.0% |
  Atomic:                                   96.144    13.464   0.1% |
   XC Correction:                           82.680    82.680   0.3% |
  Calculate atomic Hamiltonians:           999.402   999.402   3.9% |-|
  Communicate:                              93.884    93.884   0.4% |
  Poisson:                                   3.925     3.925   0.0% |
  XC 3D grid:                              444.319   444.319   1.7% ||
 Orthonormalize:                           149.731     0.020   0.0% |
  calc_s_matrix:                            16.140    16.140   0.1% |
  inverse-cholesky:                          5.273     5.273   0.0% |
  projections:                              96.877    96.877   0.4% |
  rotate_psi_s:                             31.422    31.422   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     170.086   170.086   0.7% |
-------------------------------------------------------------------
Total:                                             25433.684 100.0%

Date: Wed Aug 25 15:59:51 2021
