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

User:   hhkri@x108.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:11:39 2021
Arch:   x86_64
Pid:    9921
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:
  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: 266.11 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
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 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168908    1.504399   14.202602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447992    3.721499   14.196451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733924    1.503418   14.209894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016830    3.718903   14.201899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305567    4.479561   16.300895    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982728    2.292003   16.418140    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731759    4.450290   16.356601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439738    2.255723   16.331610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730798    5.932797   14.215512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016574    8.174546   14.193122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299112    5.945028   14.202301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582309    8.178409   14.192793    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585905    6.710848   16.290927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289179    8.945282   16.298724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014350    6.710043   16.285580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281624    1.506376   14.219653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581073    3.719851   14.192371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147206    4.480328   16.270457    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579124    2.249716   16.287422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162652    5.949390   14.191166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445828    8.174862   14.187525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726706    8.926307   16.277369    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440117    6.700729   16.284887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157082    8.931261   16.277667    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292626    1.238327   20.079466    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197040    2.112969   19.048869    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866654    2.089070   20.839175    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008130    4.074185   19.561926    ( 0.0000,  0.0000,  0.0000)
  52 H      4.055802    3.545502   17.835358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791666    3.549430   20.056126    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002619    4.722924   19.043787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520902    1.259522   20.748229    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338079    3.210980   19.976910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431502    5.800218   20.830825    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688059    6.493366   20.951540    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815180    8.667704   20.060395    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000071    8.746422   19.023167    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608303    7.836364   20.430917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969049    8.465180   18.993526    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664600    5.536370   20.242500    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525424    7.091796   20.532718    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499879    2.126069   19.992735    ( 0.0000,  0.0000,  0.0000)
  66 O      3.994683    3.974703   19.335069    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093139    8.661379   19.957110    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885634    2.154231   21.021171    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023653    6.655355   21.060571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831144    8.683188   19.996049    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307144    4.417641   19.936884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002887    6.264225   20.827367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:14  +0.56   +inf  -314.809521    3             
iter:   2  09:15:19  -1.46  -1.13  -302.625951    36            
iter:   3  09:16:25  -0.71  -1.17  -369.006456    37            
iter:   4  09:17:30  -0.37  -1.06  -320.354412    38            
iter:   5  09:18:35  -1.63  -1.40  -286.363089    35            
iter:   6  09:19:40  -1.78  -1.54  -273.563926    4             
iter:   7  09:20:46  -1.47  -1.66  -275.255266    36            
iter:   8  09:21:51  -1.95  -1.60  -271.063801    3             
iter:   9  09:22:56  -1.58  -1.73  -267.821747    35            
iter:  10  09:24:02  -2.20  -1.94  -267.750143    4             
iter:  11  09:25:07  -2.21  -1.93  -266.519465    4             
iter:  12  09:26:12  -3.09  -2.16  -266.458778    4             
iter:  13  09:27:18  -2.98  -2.24  -266.187713    3             
iter:  14  09:28:23  -2.47  -2.37  -266.246051    4             
iter:  15  09:29:28  -3.75  -2.73  -266.097081    3             
iter:  16  09:30:34  -4.17  -2.78  -266.053569    3             
iter:  17  09:31:39  -3.51  -2.82  -266.032495    3             
iter:  18  09:32:44  -4.73  -2.87  -266.024861    3             
iter:  19  09:33:50  -4.62  -2.98  -266.020525    3             
iter:  20  09:34:55  -4.70  -3.19  -266.016515    3             
iter:  21  09:36:00  -6.15  -3.33  -266.016189    2             
iter:  22  09:37:06  -4.79  -3.36  -266.016466    3             
iter:  23  09:38:11  -5.80  -3.59  -266.015633    2             
iter:  24  09:39:16  -5.74  -3.78  -266.015464    3             
iter:  25  09:40:22  -5.42  -3.80  -266.015864    3             
iter:  26  09:41:27  -6.28  -4.02  -266.015543    2             
iter:  27  09:42:32  -6.69  -4.12  -266.015451    2             
iter:  28  09:43:37  -6.72  -4.18  -266.015381    2             
iter:  29  09:44:43  -6.83  -4.33  -266.015443    2             
iter:  30  09:45:48  -7.98  -4.44  -266.015440    2             

Converged after 30 iterations.

Dipole moment: (36.106393, 25.029457, -0.688176) |e|*Ang

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

Kinetic:       -617.527922
Potential:     +463.005326
External:        +0.000000
XC:            -122.181760
Entropy (-ST):   -0.549952
Local:          +10.963891
--------------------------
Free energy:   -266.290416
Extrapolated:  -266.015440

Fermi level: -2.88378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15850    0.23494
  0   295     -3.06813    0.21584
  0   296     -3.03814    0.20600
  0   297     -2.91330    0.14332

  1   294     -3.24331    0.24332
  1   295     -3.15874    0.23497
  1   296     -3.11701    0.22788
  1   297     -2.99563    0.18843



Forces in eV/Ang:
  0 Cu   -0.00251    0.00595    0.04576
  1 Cu    0.00467   -0.00366    0.05080
  2 Cu   -0.00415   -0.00343    0.04605
  3 Cu    0.00151   -0.00323    0.05287
  4 Cu   -0.00024   -0.00023    0.00474
  5 Cu    0.00507    0.02583   -0.01623
  6 Cu   -0.00217   -0.00490   -0.01132
  7 Cu    0.00278    0.02329    0.00375
  8 Cu   -0.00125   -0.00051   -0.00321
  9 Cu    0.00023    0.00020   -0.00197
 10 Cu    0.00031   -0.00017   -0.00229
 11 Cu    0.00004   -0.00012   -0.00152
 12 Cu   -0.00003   -0.00084    0.00546
 13 Cu   -0.00133    0.00038    0.00702
 14 Cu   -0.00111   -0.00042    0.00348
 15 Cu   -0.00171   -0.00105    0.00166
 16 Cu   -0.00210    0.00359    0.05086
 17 Cu    0.00347    0.00672    0.04075
 18 Cu   -0.00046    0.00317    0.04950
 19 Cu    0.00530   -0.00177    0.04529
 20 Cu   -0.00473   -0.00030   -0.01132
 21 Cu   -0.00868    0.02415   -0.00586
 22 Cu   -0.00960    0.01862   -0.01083
 23 Cu   -0.00015    0.00006   -0.00150
 24 Cu   -0.00047   -0.00059   -0.00139
 25 Cu   -0.00126   -0.00104   -0.00047
 26 Cu   -0.00079   -0.00032   -0.00253
 27 Cu   -0.00051   -0.00183    0.00515
 28 Cu   -0.00121    0.00063    0.00509
 29 Cu   -0.00139    0.00024    0.00408
 30 Cu    0.00831    0.00172    0.04841
 31 Cu   -0.00425   -0.00706    0.03537
 32 Cu   -0.01675    0.03345    0.05457
 33 Cu   -0.00550    0.01698   -0.02725
 34 Cu   -0.00079   -0.00018   -0.00125
 35 Cu   -0.00160   -0.00020   -0.00058
 36 Cu   -0.00036   -0.00087    0.00481
 37 Cu   -0.00139   -0.00021    0.00556
 38 Cu    0.00448    0.00902    0.04357
 39 Cu   -0.00718    0.00028    0.04601
 40 Cu   -0.00768    0.01433   -0.02525
 41 Cu    0.00382   -0.01735    0.00367
 42 Cu    0.01360    0.01891   -0.02235
 43 Cu    0.00019   -0.00033   -0.00156
 44 Cu   -0.00027   -0.00060   -0.00195
 45 Cu   -0.00029   -0.00020    0.00521
 46 Cu   -0.00019   -0.00134    0.00502
 47 Cu   -0.00135   -0.00099    0.00557
 48 H     0.00232   -0.00541   -0.00047
 49 H     0.00222   -0.00331   -0.00447
 50 H     0.01097   -0.00775   -0.00110
 51 H     0.04645   -0.00815   -0.01436
 52 H     0.02738    0.00110   -0.00195
 53 H     0.00917   -0.01306   -0.00614
 54 H     0.01127   -0.00705   -0.00823
 55 H     0.00259   -0.00959   -0.00303
 56 H     0.02042   -0.01563    0.00512
 57 H     0.00900   -0.02704   -0.00715
 58 H     0.00650   -0.01811   -0.00032
 59 H     0.00876   -0.00690   -0.00037
 60 H     0.00310   -0.00398   -0.01734
 61 H     0.00361   -0.00848   -0.00094
 62 H    -0.00071   -0.00892   -0.00168
 63 H    -0.00426   -0.03126   -0.02014
 64 H     0.00881   -0.02204    0.00330
 65 O     0.00243   -0.00152   -0.00121
 66 O    -0.01031    0.01245    0.00012
 67 O    -0.00626   -0.00364   -0.00068
 68 O     0.00582   -0.00554    0.00143
 69 O    -0.00693   -0.00802   -0.00499
 70 O    -0.00599    0.00057    0.01311
 71 O    -0.00287    0.00970   -0.00108
 72 O     0.00132    0.01277    0.00956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168895    1.504394   14.202570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447994    3.721501   14.196431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733927    1.503416   14.209871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016830    3.718902   14.201884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305566    4.479552   16.300950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982715    2.292007   16.418210    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731748    4.450285   16.356635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439721    2.255712   16.331626    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730796    5.932798   14.215497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016569    8.174540   14.193108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299099    5.945018   14.202296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582301    8.178406   14.192768    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585900    6.710830   16.290979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289167    8.945288   16.298775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014336    6.710045   16.285621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281616    1.506374   14.219640    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581057    3.719849   14.192365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147203    4.480319   16.270505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579110    2.249714   16.287478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162654    5.949387   14.191150    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445825    8.174856   14.187506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726703    8.926305   16.277421    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440115    6.700716   16.284937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157068    8.931251   16.277723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292649    1.238273   20.079461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197063    2.112936   19.048824    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866764    2.088993   20.839163    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008594    4.074103   19.561781    ( 0.0000,  0.0000,  0.0000)
  52 H      4.056076    3.545519   17.835349    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791758    3.549299   20.056064    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002732    4.722853   19.043704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520927    1.259426   20.748198    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338284    3.210821   19.976961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431592    5.799947   20.830753    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688124    6.493185   20.951537    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815268    8.667635   20.060391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000102    8.746382   19.022994    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608339    7.836280   20.430907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969042    8.465091   18.993509    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664558    5.536058   20.242298    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525512    7.091576   20.532751    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499903    2.126054   19.992723    ( 0.0000,  0.0000,  0.0000)
  66 O      3.994579    3.974825   19.335068    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093077    8.661343   19.957103    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885692    2.154176   21.021184    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023722    6.655274   21.060521    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831084    8.683194   19.996180    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307116    4.417738   19.936873    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002900    6.264353   20.827463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:43  -5.25   +inf  -266.018249    3             
iter:   2  09:56:48  -5.01  -3.49  -266.017675    2             
iter:   3  09:57:54  -5.87  -3.57  -266.015458    2             
iter:   4  09:58:59  -6.97  -4.48  -266.015465    2             
iter:   5  10:00:04  -6.62  -4.58  -266.015533    2             
iter:   6  10:01:09  -7.82  -4.66  -266.015521    2             

Converged after 6 iterations.

Dipole moment: (36.112115, 25.028570, -0.690132) |e|*Ang

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

Kinetic:       -618.046311
Potential:     +463.551672
External:        +0.000000
XC:            -122.174456
Entropy (-ST):   -0.549943
Local:          +10.928545
--------------------------
Free energy:   -266.290493
Extrapolated:  -266.015521

Fermi level: -2.88505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15983    0.23495
  0   295     -3.06946    0.21586
  0   296     -3.03940    0.20599
  0   297     -2.91463    0.14335

  1   294     -3.24458    0.24332
  1   295     -3.16005    0.23498
  1   296     -3.11833    0.22789
  1   297     -2.99682    0.18839



Forces in eV/Ang:
  0 Cu   -0.00250    0.00603    0.04344
  1 Cu    0.00461   -0.00357    0.04838
  2 Cu   -0.00409   -0.00338    0.04382
  3 Cu    0.00159   -0.00314    0.05040
  4 Cu   -0.00026   -0.00028    0.00188
  5 Cu    0.00506    0.02585   -0.01866
  6 Cu   -0.00221   -0.00490   -0.01396
  7 Cu    0.00281    0.02332    0.00122
  8 Cu   -0.00175   -0.00105   -0.00062
  9 Cu    0.00045    0.00018    0.00126
 10 Cu    0.00038   -0.00028    0.00071
 11 Cu   -0.00056   -0.00039    0.00173
 12 Cu   -0.00136   -0.00043    0.00361
 13 Cu   -0.00097    0.00006    0.00514
 14 Cu   -0.00072    0.00099    0.00184
 15 Cu   -0.00180   -0.00157   -0.00088
 16 Cu   -0.00221    0.00353    0.04850
 17 Cu    0.00340    0.00666    0.03858
 18 Cu   -0.00043    0.00311    0.04711
 19 Cu    0.00526   -0.00189    0.04294
 20 Cu   -0.00456   -0.00046   -0.01381
 21 Cu   -0.00857    0.02425   -0.00862
 22 Cu   -0.00964    0.01870   -0.01316
 23 Cu   -0.00021   -0.00041    0.00106
 24 Cu   -0.00040   -0.00018    0.00074
 25 Cu   -0.00047   -0.00059    0.00130
 26 Cu   -0.00052   -0.00007    0.00068
 27 Cu   -0.00108   -0.00053    0.00273
 28 Cu   -0.00097    0.00011    0.00262
 29 Cu   -0.00131   -0.00023    0.00309
 30 Cu    0.00824    0.00179    0.04616
 31 Cu   -0.00428   -0.00700    0.03306
 32 Cu   -0.01680    0.03340    0.05223
 33 Cu   -0.00547    0.01707   -0.02976
 34 Cu   -0.00035   -0.00038    0.00123
 35 Cu   -0.00116   -0.00044    0.00112
 36 Cu    0.00039   -0.00081    0.00240
 37 Cu   -0.00141   -0.00068    0.00287
 38 Cu    0.00455    0.00894    0.04123
 39 Cu   -0.00708    0.00020    0.04371
 40 Cu   -0.00784    0.01427   -0.02774
 41 Cu    0.00378   -0.01749    0.00131
 42 Cu    0.01352    0.01901   -0.02511
 43 Cu   -0.00053   -0.00003    0.00025
 44 Cu   -0.00054   -0.00012    0.00073
 45 Cu   -0.00048   -0.00008    0.00307
 46 Cu    0.00036   -0.00115    0.00307
 47 Cu   -0.00136   -0.00129    0.00264
 48 H     0.00133   -0.00383    0.00050
 49 H     0.00322   -0.00332   -0.00100
 50 H     0.00781   -0.00784    0.00011
 51 H     0.03080   -0.00657   -0.01003
 52 H     0.02707    0.00146   -0.00193
 53 H     0.01242   -0.00807   -0.00609
 54 H     0.01202   -0.00751   -0.00719
 55 H     0.00385   -0.00671   -0.00145
 56 H     0.01713   -0.01009    0.00246
 57 H     0.00393   -0.01884   -0.00462
 58 H     0.00498   -0.01811    0.00037
 59 H     0.00586   -0.00714    0.00172
 60 H     0.00022   -0.00508   -0.00237
 61 H     0.00365   -0.00787   -0.00034
 62 H    -0.00057   -0.00895    0.00137
 63 H     0.00266   -0.01543   -0.00666
 64 H     0.00509   -0.01484    0.00239
 65 O     0.00480   -0.00162    0.00291
 66 O    -0.00686    0.00847   -0.00073
 67 O    -0.00655   -0.00461    0.00546
 68 O     0.00457   -0.00166   -0.00200
 69 O    -0.00411   -0.00994   -0.00339
 70 O    -0.00643    0.00177    0.01177
 71 O    -0.00265    0.00409    0.00321
 72 O     0.00115    0.00371    0.00803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168864    1.504377   14.202534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448001    3.721505   14.196428    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733934    1.503412   14.209859    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016825    3.718896   14.201890    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305551    4.479540   16.301039    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982692    2.292011   16.418330    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731730    4.450292   16.356687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439685    2.255685   16.331631    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730793    5.932794   14.215495    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016561    8.174533   14.193104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299083    5.945002   14.202307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582288    8.178402   14.192753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585883    6.710807   16.291055    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289145    8.945295   16.298850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014309    6.710045   16.285692    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281605    1.506368   14.219643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581030    3.719842   14.192373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147204    4.480302   16.270576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579082    2.249704   16.287560    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162650    5.949383   14.191139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445817    8.174849   14.187496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726695    8.926302   16.277503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440117    6.700691   16.285017    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157041    8.931228   16.277803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292685    1.238181   20.079463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197119    2.112869   19.048772    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866950    2.088836   20.839154    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009356    4.073955   19.561539    ( 0.0000,  0.0000,  0.0000)
  52 H      4.056625    3.545547   17.835314    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791980    3.549091   20.055941    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002968    4.722706   19.043550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520994    1.259265   20.748154    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338659    3.210567   19.977034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431717    5.799493   20.830637    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688238    6.492819   20.951538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815412    8.667493   20.060407    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000132    8.746289   19.022811    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608413    7.836115   20.430895    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969029    8.464911   18.993509    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664549    5.535605   20.242042    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525648    7.091212   20.532807    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499978    2.126022   19.992745    ( 0.0000,  0.0000,  0.0000)
  66 O      3.994410    3.975031   19.335060    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092947    8.661258   19.957158    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885795    2.154108   21.021174    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023831    6.655091   21.060439    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830958    8.683219   19.996430    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307061    4.417870   19.936899    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002924    6.264509   20.827639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:05  -5.55   +inf  -266.016081    2             
iter:   2  10:07:10  -5.75  -3.81  -266.015955    2             
iter:   3  10:08:15  -6.48  -3.96  -266.015527    2             
iter:   4  10:09:21  -6.55  -4.43  -266.015531    2             
iter:   5  10:10:26  -6.83  -4.65  -266.015577    2             
iter:   6  10:11:31  -7.52  -4.75  -266.015566    2             

Converged after 6 iterations.

Dipole moment: (36.123129, 25.026628, -0.689877) |e|*Ang

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

Kinetic:       -618.095772
Potential:     +463.592798
External:        +0.000000
XC:            -122.165816
Entropy (-ST):   -0.549961
Local:          +10.928204
--------------------------
Free energy:   -266.290546
Extrapolated:  -266.015566

Fermi level: -2.88552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16035    0.23496
  0   295     -3.06993    0.21586
  0   296     -3.03987    0.20599
  0   297     -2.91510    0.14335

  1   294     -3.24514    0.24333
  1   295     -3.16051    0.23498
  1   296     -3.11881    0.22789
  1   297     -2.99721    0.18835



Forces in eV/Ang:
  0 Cu   -0.00254    0.00592    0.04141
  1 Cu    0.00451   -0.00349    0.04643
  2 Cu   -0.00394   -0.00343    0.04182
  3 Cu    0.00165   -0.00307    0.04849
  4 Cu   -0.00035   -0.00010    0.00136
  5 Cu    0.00520    0.02592   -0.01923
  6 Cu   -0.00216   -0.00467   -0.01445
  7 Cu    0.00262    0.02335    0.00061
  8 Cu   -0.00146   -0.00081   -0.00043
  9 Cu   -0.00025    0.00004    0.00013
 10 Cu    0.00016   -0.00053    0.00026
 11 Cu    0.00006   -0.00036    0.00037
 12 Cu   -0.00062   -0.00037    0.00223
 13 Cu   -0.00109    0.00002    0.00424
 14 Cu   -0.00008   -0.00031    0.00032
 15 Cu   -0.00178   -0.00216   -0.00230
 16 Cu   -0.00228    0.00354    0.04663
 17 Cu    0.00344    0.00655    0.03670
 18 Cu   -0.00046    0.00315    0.04520
 19 Cu    0.00509   -0.00195    0.04094
 20 Cu   -0.00475   -0.00073   -0.01416
 21 Cu   -0.00864    0.02424   -0.00913
 22 Cu   -0.00958    0.01860   -0.01336
 23 Cu   -0.00025   -0.00003    0.00038
 24 Cu   -0.00032   -0.00021    0.00077
 25 Cu   -0.00019   -0.00058    0.00127
 26 Cu   -0.00049   -0.00043    0.00082
 27 Cu   -0.00114   -0.00038    0.00097
 28 Cu   -0.00096   -0.00000    0.00134
 29 Cu   -0.00044    0.00067    0.00131
 30 Cu    0.00814    0.00173    0.04410
 31 Cu   -0.00425   -0.00692    0.03097
 32 Cu   -0.01678    0.03355    0.05181
 33 Cu   -0.00544    0.01735   -0.03013
 34 Cu   -0.00037   -0.00032    0.00123
 35 Cu   -0.00110   -0.00019    0.00100
 36 Cu   -0.00100   -0.00069    0.00002
 37 Cu   -0.00126   -0.00090    0.00119
 38 Cu    0.00464    0.00897    0.03935
 39 Cu   -0.00696    0.00016    0.04173
 40 Cu   -0.00764    0.01401   -0.02813
 41 Cu    0.00375   -0.01764    0.00086
 42 Cu    0.01351    0.01896   -0.02563
 43 Cu   -0.00073   -0.00007    0.00019
 44 Cu   -0.00062   -0.00010    0.00061
 45 Cu   -0.00040   -0.00017    0.00200
 46 Cu   -0.00043   -0.00018    0.00080
 47 Cu   -0.00140   -0.00121    0.00119
 48 H     0.00092   -0.00361    0.00047
 49 H     0.00433   -0.00326    0.00219
 50 H     0.00509   -0.00748    0.00052
 51 H    -0.00076   -0.00342   -0.00256
 52 H     0.02697    0.00135   -0.00368
 53 H     0.01432   -0.00289   -0.00651
 54 H     0.01165   -0.00751   -0.00714
 55 H     0.00466   -0.00376   -0.00082
 56 H     0.01288   -0.00120   -0.00328
 57 H    -0.00216   -0.00758   -0.00199
 58 H    -0.00105   -0.01843   -0.00032
 59 H    -0.00299   -0.00693    0.00263
 60 H    -0.00306   -0.00632    0.01672
 61 H     0.00213   -0.00862    0.00019
 62 H    -0.00047   -0.00857    0.00408
 63 H     0.01266    0.00632    0.01124
 64 H    -0.00291   -0.00120   -0.00239
 65 O     0.00389   -0.00261   -0.00066
 66 O     0.03755   -0.00577    0.00588
 67 O    -0.00604   -0.00486    0.00163
 68 O     0.00627   -0.00297   -0.00554
 69 O     0.01119   -0.02369   -0.00528
 70 O     0.00797    0.00383   -0.01329
 71 O    -0.00665   -0.00271    0.00493
 72 O    -0.00193   -0.03996   -0.00794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168818    1.504352   14.202496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448004    3.721509   14.196426    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733942    1.503401   14.209851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016820    3.718887   14.201900    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305528    4.479524   16.301148    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982658    2.292014   16.418491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731712    4.450294   16.356736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439630    2.255633   16.331606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730786    5.932790   14.215498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016549    8.174523   14.193110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299066    5.944980   14.202332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582270    8.178393   14.192749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585854    6.710782   16.291137    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289113    8.945301   16.298935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014279    6.710052   16.285773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281591    1.506359   14.219660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580991    3.719834   14.192392    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147193    4.480278   16.270640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579040    2.249684   16.287649    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162637    5.949380   14.191131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445801    8.174842   14.187496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726683    8.926298   16.277601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440114    6.700666   16.285099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156999    8.931191   16.277889    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292728    1.238055   20.079470    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197224    2.112769   19.048752    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867180    2.088603   20.839151    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010031    4.073778   19.561284    ( 0.0000,  0.0000,  0.0000)
  52 H      4.057453    3.545609   17.835270    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792357    3.548868   20.055748    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003325    4.722480   19.043322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521110    1.259075   20.748103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.339158    3.210316   19.977057    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431803    5.798990   20.830508    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688329    6.492261   20.951535    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815505    8.667280   20.060454    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000122    8.746128   19.022853    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608506    7.835862   20.430886    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969012    8.464643   18.993560    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664699    5.535277   20.241948    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525735    7.090870   20.532828    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500094    2.125961   19.992756    ( 0.0000,  0.0000,  0.0000)
  66 O      3.994720    3.975138   19.335119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092756    8.661123   19.957228    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885964    2.154013   21.021093    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023790    6.654632   21.060299    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830944    8.683289   19.996491    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306931    4.417955   19.936982    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002921    6.264156   20.827699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:32  -5.64   +inf  -266.016701    2             
iter:   2  10:18:37  -5.46  -3.76  -266.016263    2             
iter:   3  10:19:42  -6.47  -3.77  -266.015617    2             
iter:   4  10:20:47  -6.81  -4.51  -266.015646    2             
iter:   5  10:21:53  -7.29  -4.75  -266.015670    2             
iter:   6  10:22:58  -8.12  -5.03  -266.015665    2             

Converged after 6 iterations.

Dipole moment: (36.125003, 25.024621, -0.691095) |e|*Ang

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

Kinetic:       -617.993584
Potential:     +463.498201
External:        +0.000000
XC:            -122.175391
Entropy (-ST):   -0.549975
Local:          +10.930097
--------------------------
Free energy:   -266.290653
Extrapolated:  -266.015665

Fermi level: -2.88582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16066    0.23495
  0   295     -3.07027    0.21587
  0   296     -3.04019    0.20600
  0   297     -2.91546    0.14339

  1   294     -3.24547    0.24333
  1   295     -3.16083    0.23498
  1   296     -3.11915    0.22790
  1   297     -2.99762    0.18840



Forces in eV/Ang:
  0 Cu   -0.00254    0.00596    0.04299
  1 Cu    0.00454   -0.00353    0.04794
  2 Cu   -0.00394   -0.00338    0.04330
  3 Cu    0.00165   -0.00311    0.04999
  4 Cu   -0.00031   -0.00015    0.00257
  5 Cu    0.00525    0.02589   -0.01804
  6 Cu   -0.00228   -0.00477   -0.01315
  7 Cu    0.00260    0.02333    0.00186
  8 Cu   -0.00122   -0.00068    0.00105
  9 Cu   -0.00021   -0.00015    0.00170
 10 Cu   -0.00003   -0.00044    0.00165
 11 Cu   -0.00016   -0.00042    0.00187
 12 Cu   -0.00083   -0.00045    0.00135
 13 Cu   -0.00110    0.00059    0.00280
 14 Cu   -0.00032   -0.00032    0.00059
 15 Cu   -0.00203   -0.00172   -0.00287
 16 Cu   -0.00229    0.00353    0.04819
 17 Cu    0.00343    0.00661    0.03816
 18 Cu   -0.00044    0.00318    0.04673
 19 Cu    0.00510   -0.00192    0.04248
 20 Cu   -0.00477   -0.00071   -0.01303
 21 Cu   -0.00869    0.02418   -0.00783
 22 Cu   -0.00963    0.01855   -0.01225
 23 Cu   -0.00026   -0.00002    0.00167
 24 Cu   -0.00042   -0.00026    0.00201
 25 Cu   -0.00017   -0.00045    0.00233
 26 Cu   -0.00047   -0.00039    0.00217
 27 Cu   -0.00086   -0.00044    0.00008
 28 Cu   -0.00069   -0.00014   -0.00002
 29 Cu   -0.00044    0.00023    0.00022
 30 Cu    0.00813    0.00180    0.04559
 31 Cu   -0.00427   -0.00697    0.03258
 32 Cu   -0.01682    0.03347    0.05281
 33 Cu   -0.00539    0.01731   -0.02894
 34 Cu   -0.00030   -0.00034    0.00222
 35 Cu   -0.00080   -0.00023    0.00223
 36 Cu   -0.00062   -0.00064   -0.00037
 37 Cu   -0.00077   -0.00067    0.00018
 38 Cu    0.00465    0.00897    0.04087
 39 Cu   -0.00695    0.00021    0.04326
 40 Cu   -0.00765    0.01412   -0.02702
 41 Cu    0.00374   -0.01762    0.00207
 42 Cu    0.01360    0.01894   -0.02438
 43 Cu   -0.00068   -0.00011    0.00162
 44 Cu   -0.00044   -0.00007    0.00201
 45 Cu   -0.00064   -0.00002    0.00006
 46 Cu   -0.00058   -0.00063    0.00017
 47 Cu   -0.00126   -0.00098    0.00006
 48 H     0.00073   -0.00384    0.00050
 49 H     0.00503   -0.00335    0.00349
 50 H     0.00384   -0.00753    0.00083
 51 H    -0.01344   -0.00219    0.00054
 52 H     0.02697    0.00172   -0.00457
 53 H     0.01409   -0.00311   -0.00649
 54 H     0.01271   -0.00855   -0.00637
 55 H     0.00562   -0.00120   -0.00029
 56 H     0.01121    0.00311   -0.00576
 57 H    -0.00294   -0.00687   -0.00203
 58 H    -0.00192   -0.01932   -0.00056
 59 H    -0.00619   -0.00694    0.00291
 60 H    -0.00292   -0.00670    0.01736
 61 H     0.00081   -0.00994    0.00074
 62 H    -0.00058   -0.00898    0.00536
 63 H     0.01331    0.00632    0.01198
 64 H    -0.00343   -0.00146   -0.00280
 65 O     0.00403   -0.00392   -0.00369
 66 O     0.05349   -0.01241    0.00163
 67 O    -0.00376   -0.00737   -0.00068
 68 O     0.00674   -0.00681   -0.00583
 69 O     0.01345   -0.02970   -0.00435
 70 O     0.01331    0.00016   -0.02006
 71 O    -0.00028   -0.00910   -0.00010
 72 O    -0.00288   -0.04966   -0.01253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168759    1.504320   14.202476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448004    3.721510   14.196448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733949    1.503385   14.209867    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016814    3.718872   14.201935    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305496    4.479503   16.301265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982612    2.292025   16.418673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731692    4.450289   16.356788    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439552    2.255563   16.331542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730777    5.932786   14.215523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016532    8.174511   14.193143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299048    5.944954   14.202386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582248    8.178380   14.192776    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585816    6.710752   16.291211    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289076    8.945304   16.299011    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014245    6.710061   16.285848    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281574    1.506345   14.219706    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580946    3.719823   14.192440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147174    4.480247   16.270692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578992    2.249657   16.287732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162616    5.949374   14.191147    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445781    8.174834   14.187523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726663    8.926294   16.277691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440104    6.700634   16.285175    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156943    8.931145   16.277968    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292776    1.237888   20.079483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197389    2.112633   19.048782    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867439    2.088291   20.839157    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010453    4.073586   19.561059    ( 0.0000,  0.0000,  0.0000)
  52 H      4.058569    3.545700   17.835189    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792892    3.548623   20.055485    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003823    4.722159   19.043028    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521291    1.258887   20.748052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.339762    3.210129   19.976998    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431840    5.798441   20.830363    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688384    6.491492   20.951525    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815504    8.666992   20.060536    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000073    8.745890   19.023130    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608601    7.835497   20.430887    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968989    8.464279   18.993679    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665018    5.535070   20.242028    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525765    7.090543   20.532808    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500252    2.125853   19.992716    ( 0.0000,  0.0000,  0.0000)
  66 O      3.995735    3.975058   19.335189    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092532    8.660900   19.957281    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886208    2.153835   21.020937    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023567    6.653808   21.060114    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831114    8.683356   19.996269    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306812    4.417906   19.937055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002878    6.263155   20.827582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:59  -5.79   +inf  -266.016257    3             
iter:   2  10:30:04  -5.81  -3.86  -266.016242    2             
iter:   3  10:31:09  -6.67  -3.94  -266.015869    2             
iter:   4  10:32:14  -6.90  -4.57  -266.015884    2             
iter:   5  10:33:20  -7.47  -4.68  -266.015880    2             

Converged after 5 iterations.

Dipole moment: (36.115128, 25.022315, -0.691219) |e|*Ang

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

Kinetic:       -617.950401
Potential:     +463.461964
External:        +0.000000
XC:            -122.185653
Entropy (-ST):   -0.549977
Local:          +10.933199
--------------------------
Free energy:   -266.290869
Extrapolated:  -266.015880

Fermi level: -2.88605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16085    0.23495
  0   295     -3.07054    0.21588
  0   296     -3.04046    0.20602
  0   297     -2.91574    0.14342

  1   294     -3.24568    0.24333
  1   295     -3.16106    0.23498
  1   296     -3.11940    0.22790
  1   297     -2.99785    0.18840



Forces in eV/Ang:
  0 Cu   -0.00252    0.00599    0.04267
  1 Cu    0.00448   -0.00352    0.04758
  2 Cu   -0.00392   -0.00337    0.04297
  3 Cu    0.00171   -0.00310    0.04957
  4 Cu   -0.00028   -0.00021    0.00243
  5 Cu    0.00531    0.02584   -0.01798
  6 Cu   -0.00229   -0.00479   -0.01305
  7 Cu    0.00265    0.02328    0.00200
  8 Cu   -0.00101   -0.00062    0.00110
  9 Cu   -0.00015   -0.00017    0.00209
 10 Cu   -0.00026   -0.00029    0.00169
 11 Cu   -0.00054   -0.00038    0.00182
 12 Cu   -0.00139   -0.00056   -0.00129
 13 Cu   -0.00216    0.00169    0.00064
 14 Cu   -0.00115   -0.00079   -0.00022
 15 Cu   -0.00197   -0.00072   -0.00477
 16 Cu   -0.00230    0.00356    0.04791
 17 Cu    0.00341    0.00657    0.03785
 18 Cu   -0.00044    0.00315    0.04639
 19 Cu    0.00511   -0.00196    0.04224
 20 Cu   -0.00475   -0.00075   -0.01291
 21 Cu   -0.00857    0.02420   -0.00785
 22 Cu   -0.00970    0.01857   -0.01215
 23 Cu   -0.00043   -0.00024    0.00159
 24 Cu   -0.00035   -0.00016    0.00139
 25 Cu   -0.00004   -0.00026    0.00180
 26 Cu   -0.00037   -0.00033    0.00174
 27 Cu   -0.00011   -0.00052   -0.00297
 28 Cu   -0.00018   -0.00022   -0.00365
 29 Cu   -0.00104   -0.00048   -0.00278
 30 Cu    0.00810    0.00180    0.04534
 31 Cu   -0.00428   -0.00689    0.03238
 32 Cu   -0.01697    0.03338    0.05289
 33 Cu   -0.00545    0.01740   -0.02886
 34 Cu   -0.00022   -0.00045    0.00166
 35 Cu   -0.00041   -0.00026    0.00167
 36 Cu    0.00087   -0.00076   -0.00272
 37 Cu    0.00026   -0.00056   -0.00297
 38 Cu    0.00465    0.00899    0.04058
 39 Cu   -0.00694    0.00015    0.04297
 40 Cu   -0.00776    0.01411   -0.02699
 41 Cu    0.00379   -0.01755    0.00206
 42 Cu    0.01351    0.01894   -0.02443
 43 Cu   -0.00057   -0.00012    0.00151
 44 Cu   -0.00054    0.00002    0.00179
 45 Cu   -0.00127    0.00021   -0.00338
 46 Cu   -0.00063   -0.00150   -0.00238
 47 Cu   -0.00102   -0.00070   -0.00315
 48 H     0.00030   -0.00384    0.00027
 49 H     0.00428   -0.00347    0.00114
 50 H     0.00403   -0.00761    0.00063
 51 H     0.00365   -0.00405   -0.00197
 52 H     0.02769    0.00189   -0.00525
 53 H     0.01030   -0.00846   -0.00561
 54 H     0.01342   -0.00994   -0.00454
 55 H     0.00611   -0.00053   -0.00063
 56 H     0.01437    0.00087   -0.00396
 57 H     0.00286   -0.01852   -0.00510
 58 H     0.00346   -0.02061   -0.00039
 59 H     0.00027   -0.00653    0.00136
 60 H     0.00155   -0.00543   -0.00466
 61 H     0.00003   -0.01137    0.00116
 62 H    -0.00103   -0.00978    0.00309
 63 H     0.00314   -0.01875   -0.00711
 64 H     0.00510   -0.01905    0.00154
 65 O     0.00508   -0.00579   -0.00419
 66 O     0.05630   -0.01840   -0.00114
 67 O     0.00079   -0.00871   -0.00044
 68 O     0.00773   -0.01314   -0.00289
 69 O     0.00749   -0.02689   -0.00151
 70 O     0.01085   -0.00603   -0.00866
 71 O     0.01178   -0.01157   -0.00735
 72 O    -0.00194   -0.02975   -0.00553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168690    1.504281   14.202476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448002    3.721509   14.196500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733952    1.503366   14.209908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016799    3.718853   14.201995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305445    4.479474   16.301350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982536    2.292061   16.418847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731656    4.450272   16.356831    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439450    2.255487   16.331409    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730762    5.932779   14.215570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016512    8.174498   14.193195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299031    5.944927   14.202464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582221    8.178363   14.192828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585780    6.710718   16.291231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289039    8.945303   16.299022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014198    6.710062   16.285872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281556    1.506326   14.219773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580899    3.719810   14.192509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147172    4.480207   16.270697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578952    2.249624   16.287760    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162588    5.949368   14.191185    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445755    8.174827   14.187576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726625    8.926294   16.277719    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440084    6.700582   16.285206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156877    8.931092   16.277989    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292825    1.237677   20.079500    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197606    2.112455   19.048826    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867736    2.087890   20.839173    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010889    4.073348   19.560824    ( 0.0000,  0.0000,  0.0000)
  52 H      4.060013    3.545818   17.835043    ( 0.0000,  0.0000,  0.0000)
  53 H      0.793536    3.548269   20.055159    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004484    4.721711   19.042691    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521551    1.258710   20.747996    ( 0.0000,  0.0000,  0.0000)
  56 H      4.340534    3.209973   19.976880    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431918    5.797653   20.830152    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688488    6.490473   20.951509    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815508    8.666629   20.060632    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000053    8.745589   19.023305    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608688    7.834989   20.430907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968952    8.463796   18.993835    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665355    5.534587   20.241987    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525874    7.089946   20.532814    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500475    2.125663   19.992613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.997543    3.974692   19.335231    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092343    8.660560   19.957322    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886551    2.153466   21.020750    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023248    6.652640   21.059923    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831440    8.683320   19.995932    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306892    4.417677   19.937004    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002807    6.261781   20.827388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:40:26  -5.61   +inf  -266.016210    3             
iter:   2  10:41:31  -6.66  -4.18  -266.016152    2             
iter:   3  10:42:36  -7.06  -4.23  -266.016088    2             
iter:   4  10:43:41  -6.36  -4.46  -266.016087    2             
iter:   5  10:44:46  -7.44  -4.64  -266.016063    2             

Converged after 5 iterations.

Dipole moment: (36.097742, 25.018843, -0.691002) |e|*Ang

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

Kinetic:       -617.838672
Potential:     +463.368917
External:        +0.000000
XC:            -122.203171
Entropy (-ST):   -0.549994
Local:          +10.931861
--------------------------
Free energy:   -266.291060
Extrapolated:  -266.016063

Fermi level: -2.88621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16105    0.23496
  0   295     -3.07069    0.21588
  0   296     -3.04063    0.20602
  0   297     -2.91590    0.14342

  1   294     -3.24584    0.24333
  1   295     -3.16122    0.23498
  1   296     -3.11956    0.22790
  1   297     -2.99797    0.18839



Forces in eV/Ang:
  0 Cu   -0.00251    0.00599    0.04185
  1 Cu    0.00444   -0.00356    0.04680
  2 Cu   -0.00389   -0.00339    0.04218
  3 Cu    0.00178   -0.00314    0.04877
  4 Cu   -0.00020   -0.00026    0.00158
  5 Cu    0.00536    0.02579   -0.01875
  6 Cu   -0.00230   -0.00485   -0.01374
  7 Cu    0.00270    0.02324    0.00128
  8 Cu   -0.00077   -0.00051    0.00037
  9 Cu   -0.00016   -0.00018    0.00139
 10 Cu   -0.00034   -0.00023    0.00101
 11 Cu   -0.00063   -0.00028    0.00105
 12 Cu   -0.00191   -0.00050   -0.00116
 13 Cu   -0.00229    0.00207    0.00066
 14 Cu   -0.00081   -0.00066   -0.00057
 15 Cu   -0.00175   -0.00070   -0.00486
 16 Cu   -0.00231    0.00356    0.04714
 17 Cu    0.00338    0.00658    0.03705
 18 Cu   -0.00043    0.00310    0.04558
 19 Cu    0.00511   -0.00194    0.04147
 20 Cu   -0.00478   -0.00076   -0.01353
 21 Cu   -0.00847    0.02423   -0.00856
 22 Cu   -0.00978    0.01860   -0.01280
 23 Cu   -0.00045   -0.00034    0.00095
 24 Cu   -0.00028   -0.00018    0.00045
 25 Cu   -0.00007   -0.00013    0.00082
 26 Cu   -0.00040   -0.00031    0.00066
 27 Cu   -0.00004   -0.00052   -0.00301
 28 Cu   -0.00037   -0.00048   -0.00376
 29 Cu   -0.00124   -0.00066   -0.00260
 30 Cu    0.00806    0.00178    0.04459
 31 Cu   -0.00430   -0.00690    0.03160
 32 Cu   -0.01713    0.03332    0.05219
 33 Cu   -0.00555    0.01744   -0.02956
 34 Cu   -0.00029   -0.00046    0.00062
 35 Cu   -0.00026   -0.00020    0.00061
 36 Cu    0.00110   -0.00052   -0.00304
 37 Cu    0.00045   -0.00051   -0.00347
 38 Cu    0.00465    0.00899    0.03978
 39 Cu   -0.00692    0.00016    0.04220
 40 Cu   -0.00784    0.01412   -0.02774
 41 Cu    0.00384   -0.01747    0.00131
 42 Cu    0.01346    0.01899   -0.02525
 43 Cu   -0.00046   -0.00010    0.00064
 44 Cu   -0.00052    0.00002    0.00088
 45 Cu   -0.00127   -0.00007   -0.00340
 46 Cu   -0.00037   -0.00146   -0.00223
 47 Cu   -0.00068   -0.00072   -0.00336
 48 H     0.00037   -0.00477   -0.00001
 49 H     0.00270   -0.00401   -0.00408
 50 H     0.00621   -0.00878    0.00015
 51 H     0.04678   -0.00830   -0.01015
 52 H     0.02942    0.00141   -0.00582
 53 H     0.00650   -0.01519   -0.00506
 54 H     0.01415   -0.01099   -0.00460
 55 H     0.00543   -0.00533   -0.00222
 56 H     0.02232   -0.01009    0.00357
 57 H     0.01029   -0.03444   -0.00927
 58 H     0.01055   -0.02220    0.00021
 59 H     0.01283   -0.00650   -0.00021
 60 H     0.00605   -0.00433   -0.02936
 61 H     0.00063   -0.01172    0.00085
 62 H    -0.00158   -0.01118   -0.00103
 63 H    -0.00885   -0.04697   -0.02987
 64 H     0.01500   -0.03805    0.00710
 65 O     0.00745   -0.00611   -0.00047
 66 O     0.01978   -0.00939   -0.00023
 67 O     0.00545   -0.01222    0.00333
 68 O     0.00907   -0.01672    0.00346
 69 O    -0.01093   -0.01550    0.00372
 70 O    -0.00532   -0.01441    0.02070
 71 O     0.03040   -0.01087   -0.01581
 72 O     0.00163    0.02229    0.01379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168615    1.504238   14.202481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447997    3.721504   14.196570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733948    1.503346   14.209961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016777    3.718831   14.202066    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305368    4.479441   16.301409    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982432    2.292126   16.419014    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731610    4.450245   16.356861    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439331    2.255408   16.331212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730741    5.932768   14.215628    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016489    8.174482   14.193249    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299015    5.944900   14.202547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582191    8.178342   14.192885    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585747    6.710678   16.291202    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288999    8.945294   16.298972    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014137    6.710052   16.285853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281535    1.506301   14.219843    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580852    3.719794   14.192582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147187    4.480163   16.270653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578923    2.249586   16.287731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162556    5.949360   14.191229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445723    8.174821   14.187637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726571    8.926293   16.277690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440060    6.700512   16.285199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156806    8.931033   16.277955    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292874    1.237412   20.079515    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197844    2.112233   19.048801    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868100    2.087392   20.839188    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012017    4.073001   19.560448    ( 0.0000,  0.0000,  0.0000)
  52 H      4.061776    3.545963   17.834847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794220    3.547711   20.054786    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005303    4.721136   19.042316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521869    1.258468   20.747910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.341580    3.209669   19.976829    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432151    5.796402   20.829816    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688749    6.489206   20.951499    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815713    8.666201   20.060714    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000131    8.745251   19.023001    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608776    7.834348   20.430937    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968894    8.463186   18.993959    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665520    5.533415   20.241478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526207    7.088811   20.532931    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500793    2.125396   19.992513    ( 0.0000,  0.0000,  0.0000)
  66 O      3.999480    3.974209   19.335259    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092259    8.660063   19.957411    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887001    2.152873   21.020636    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023133    6.651344   21.059811    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831650    8.683061   19.995954    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307445    4.417300   19.936708    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002768    6.260895   20.827432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:49  -5.39   +inf  -266.017085    2             
iter:   2  10:52:54  -5.80  -3.84  -266.016709    2             
iter:   3  10:53:59  -6.58  -3.95  -266.016416    2             
iter:   4  10:55:04  -6.07  -4.44  -266.016380    2             
iter:   5  10:56:10  -7.45  -4.65  -266.016370    2             

Converged after 5 iterations.

Dipole moment: (36.094433, 25.013137, -0.690834) |e|*Ang

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

Kinetic:       -617.843283
Potential:     +463.377897
External:        +0.000000
XC:            -122.200320
Entropy (-ST):   -0.549992
Local:          +10.924331
--------------------------
Free energy:   -266.291366
Extrapolated:  -266.016370

Fermi level: -2.88604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16075    0.23494
  0   295     -3.07050    0.21587
  0   296     -3.04050    0.20603
  0   297     -2.91566    0.14338

  1   294     -3.24568    0.24333
  1   295     -3.16099    0.23497
  1   296     -3.11935    0.22790
  1   297     -2.99783    0.18840



Forces in eV/Ang:
  0 Cu   -0.00253    0.00599    0.04246
  1 Cu    0.00438   -0.00357    0.04751
  2 Cu   -0.00385   -0.00340    0.04289
  3 Cu    0.00182   -0.00316    0.04944
  4 Cu   -0.00011   -0.00030    0.00169
  5 Cu    0.00546    0.02576   -0.01861
  6 Cu   -0.00232   -0.00484   -0.01339
  7 Cu    0.00274    0.02321    0.00155
  8 Cu   -0.00067   -0.00042   -0.00118
  9 Cu   -0.00021   -0.00017   -0.00056
 10 Cu   -0.00012   -0.00030   -0.00065
 11 Cu   -0.00036   -0.00027   -0.00092
 12 Cu   -0.00180   -0.00037   -0.00150
 13 Cu   -0.00211    0.00142    0.00038
 14 Cu   -0.00054   -0.00050   -0.00130
 15 Cu   -0.00150   -0.00132   -0.00455
 16 Cu   -0.00229    0.00355    0.04793
 17 Cu    0.00338    0.00656    0.03781
 18 Cu   -0.00043    0.00303    0.04628
 19 Cu    0.00510   -0.00193    0.04219
 20 Cu   -0.00484   -0.00085   -0.01314
 21 Cu   -0.00833    0.02422   -0.00829
 22 Cu   -0.00989    0.01858   -0.01247
 23 Cu   -0.00027   -0.00030   -0.00071
 24 Cu   -0.00014   -0.00009   -0.00110
 25 Cu   -0.00012   -0.00008   -0.00088
 26 Cu   -0.00061   -0.00037   -0.00104
 27 Cu   -0.00039   -0.00033   -0.00261
 28 Cu   -0.00089   -0.00066   -0.00312
 29 Cu   -0.00107    0.00006   -0.00224
 30 Cu    0.00803    0.00179    0.04534
 31 Cu   -0.00430   -0.00689    0.03229
 32 Cu   -0.01732    0.03332    0.05240
 33 Cu   -0.00567    0.01756   -0.02933
 34 Cu   -0.00057   -0.00039   -0.00100
 35 Cu   -0.00047   -0.00007   -0.00123
 36 Cu    0.00055   -0.00032   -0.00311
 37 Cu    0.00014   -0.00070   -0.00364
 38 Cu    0.00464    0.00898    0.04046
 39 Cu   -0.00689    0.00017    0.04290
 40 Cu   -0.00791    0.01404   -0.02752
 41 Cu    0.00391   -0.01743    0.00155
 42 Cu    0.01338    0.01897   -0.02516
 43 Cu   -0.00055   -0.00009   -0.00102
 44 Cu   -0.00041   -0.00000   -0.00081
 45 Cu   -0.00085   -0.00036   -0.00253
 46 Cu   -0.00014   -0.00069   -0.00190
 47 Cu   -0.00053   -0.00085   -0.00277
 48 H     0.00202   -0.00768    0.00019
 49 H     0.00235   -0.00472   -0.00645
 50 H     0.00980   -0.01055   -0.00014
 51 H     0.07426   -0.01024   -0.01577
 52 H     0.03032    0.00067   -0.00700
 53 H     0.00774   -0.01416   -0.00566
 54 H     0.01438   -0.01027   -0.00769
 55 H     0.00302   -0.01471   -0.00434
 56 H     0.02657   -0.02010    0.01067
 57 H     0.00914   -0.03399   -0.00946
 58 H     0.00662   -0.02238    0.00046
 59 H     0.01516   -0.00687    0.00103
 60 H     0.00314   -0.00553   -0.01905
 61 H     0.00177   -0.01025    0.00042
 62 H    -0.00150   -0.01167   -0.00196
 63 H    -0.00505   -0.03518   -0.02245
 64 H     0.00976   -0.02722    0.00508
 65 O     0.00890   -0.00227    0.00551
 66 O    -0.04193    0.01535    0.00393
 67 O     0.00536   -0.01611    0.00819
 68 O     0.00962   -0.00786    0.00900
 69 O    -0.02204   -0.00651    0.00710
 70 O    -0.02249   -0.01585    0.03578
 71 O     0.03797   -0.00776   -0.01686
 72 O     0.00448    0.04893    0.02476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168536    1.504192   14.202466    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447989    3.721498   14.196623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733944    1.503322   14.210000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016750    3.718807   14.202117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305268    4.479403   16.301440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982304    2.292206   16.419169    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731561    4.450207   16.356865    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439197    2.255314   16.330959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730717    5.932753   14.215667    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016466    8.174467   14.193280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298999    5.944874   14.202607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582155    8.178317   14.192921    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585711    6.710635   16.291135    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288950    8.945276   16.298880    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014063    6.710042   16.285801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281507    1.506272   14.219890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580802    3.719779   14.192628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147210    4.480117   16.270567    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578898    2.249540   16.287648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162518    5.949352   14.191253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445688    8.174816   14.187681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726509    8.926287   16.277626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440037    6.700437   16.285165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156733    8.930965   16.277882    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292948    1.237053   20.079531    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198099    2.111959   19.048675    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868582    2.086780   20.839196    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014201    4.072518   19.559846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.063840    3.546162   17.834661    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794959    3.546983   20.054358    ( 0.0000,  0.0000,  0.0000)
  54 H      1.006269    4.720454   19.041854    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522201    1.258021   20.747761    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342944    3.209061   19.976942    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432505    5.794737   20.829363    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689089    6.487710   20.951497    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816137    8.665707   20.060805    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000251    8.744858   19.022425    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608886    7.833612   20.430970    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968819    8.462455   18.994039    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665590    5.531810   20.240660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526661    7.087361   20.533115    ( 0.0000,  0.0000,  0.0000)
  65 O      7.501217    2.125121   19.992510    ( 0.0000,  0.0000,  0.0000)
  66 O      4.000557    3.973994   19.335321    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092269    8.659363   19.957621    ( 0.0000,  0.0000,  0.0000)
  68 O      4.887554    2.152220   21.020671    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023378    6.650071   21.059823    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831485    8.682579   19.996540    ( 0.0000,  0.0000,  0.0000)
  71 O      1.308548    4.416835   19.936172    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002800    6.260871   20.827863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:16  -5.08   +inf  -266.018924    2             
iter:   2  11:04:21  -5.21  -3.56  -266.018025    2             
iter:   3  11:05:26  -6.06  -3.64  -266.016804    2             
iter:   4  11:06:31  -5.51  -4.32  -266.016917    2             
iter:   5  11:07:37  -6.91  -4.43  -266.016844    2             
iter:   6  11:08:42  -6.46  -4.55  -266.016727    2             
iter:   7  11:09:47  -6.79  -4.75  -266.016705    2             
iter:   8  11:10:53  -8.05  -4.94  -266.016703    2             

Converged after 8 iterations.

Dipole moment: (36.119007, 25.004916, -0.692763) |e|*Ang

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

Kinetic:       -617.814865
Potential:     +463.343934
External:        +0.000000
XC:            -122.195664
Entropy (-ST):   -0.549998
Local:          +10.924891
--------------------------
Free energy:   -266.291702
Extrapolated:  -266.016703

Fermi level: -2.88710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16185    0.23494
  0   295     -3.07144    0.21584
  0   296     -3.04145    0.20599
  0   297     -2.91663    0.14332

  1   294     -3.24688    0.24334
  1   295     -3.16204    0.23497
  1   296     -3.12038    0.22789
  1   297     -2.99897    0.18844



Forces in eV/Ang:
  0 Cu   -0.00262    0.00586    0.04403
  1 Cu    0.00477   -0.00365    0.04893
  2 Cu   -0.00411   -0.00346    0.04440
  3 Cu    0.00147   -0.00324    0.05117
  4 Cu   -0.00054   -0.00007    0.00338
  5 Cu    0.00529    0.02580   -0.01784
  6 Cu   -0.00229   -0.00495   -0.01275
  7 Cu    0.00249    0.02331    0.00195
  8 Cu   -0.00022    0.00019   -0.00173
  9 Cu   -0.00043   -0.00031   -0.00186
 10 Cu   -0.00006    0.00013   -0.00085
 11 Cu    0.00007   -0.00059   -0.00124
 12 Cu    0.00022   -0.00010    0.00176
 13 Cu   -0.00081    0.00017    0.00287
 14 Cu    0.00099   -0.00093   -0.00157
 15 Cu   -0.00161   -0.00236   -0.00312
 16 Cu   -0.00224    0.00348    0.04919
 17 Cu    0.00350    0.00683    0.03914
 18 Cu   -0.00044    0.00329    0.04775
 19 Cu    0.00511   -0.00180    0.04338
 20 Cu   -0.00493   -0.00086   -0.01282
 21 Cu   -0.00897    0.02420   -0.00706
 22 Cu   -0.00968    0.01841   -0.01181
 23 Cu   -0.00040    0.00005   -0.00091
 24 Cu   -0.00092   -0.00062   -0.00032
 25 Cu   -0.00065   -0.00084    0.00009
 26 Cu   -0.00040   -0.00098   -0.00064
 27 Cu   -0.00134   -0.00128    0.00033
 28 Cu   -0.00228   -0.00016    0.00133
 29 Cu    0.00022    0.00087    0.00128
 30 Cu    0.00838    0.00177    0.04655
 31 Cu   -0.00431   -0.00729    0.03345
 32 Cu   -0.01699    0.03330    0.05245
 33 Cu   -0.00533    0.01748   -0.02824
 34 Cu   -0.00132    0.00071    0.00004
 35 Cu   -0.00088    0.00010    0.00012
 36 Cu   -0.00321   -0.00036   -0.00136
 37 Cu   -0.00164    0.00022   -0.00006
 38 Cu    0.00459    0.00901    0.04174
 39 Cu   -0.00702    0.00045    0.04424
 40 Cu   -0.00747    0.01421   -0.02678
 41 Cu    0.00349   -0.01771    0.00268
 42 Cu    0.01376    0.01881   -0.02358
 43 Cu   -0.00013   -0.00044   -0.00069
 44 Cu   -0.00005   -0.00069   -0.00072
 45 Cu    0.00001   -0.00044    0.00235
 46 Cu   -0.00079    0.00041   -0.00024
 47 Cu   -0.00032   -0.00127    0.00061
 48 H     0.00417   -0.01059    0.00060
 49 H     0.00395   -0.00398    0.00034
 50 H     0.01245   -0.00959   -0.00067
 51 H     0.03296   -0.00528   -0.00489
 52 H     0.02981   -0.00112   -0.00827
 53 H     0.01276    0.00107   -0.00523
 54 H     0.00970   -0.00641   -0.00883
 55 H     0.00056   -0.01848   -0.00558
 56 H     0.02014   -0.01339    0.00774
 57 H    -0.00285   -0.00685   -0.00294
 58 H    -0.01240   -0.02037   -0.00156
 59 H    -0.00422   -0.00553    0.00233
 60 H    -0.00599   -0.00742    0.03293
 61 H     0.00080   -0.00851    0.00108
 62 H    -0.00063   -0.00842    0.00392
 63 H     0.02032    0.02429    0.02563
 64 H    -0.01527    0.01654   -0.01052
 65 O     0.00139    0.00480   -0.00028
 66 O     0.00058    0.00751    0.00594
 67 O    -0.00218   -0.01006    0.00109
 68 O     0.00608    0.01193    0.00551
 69 O     0.02746   -0.02815   -0.00282
 70 O     0.01341    0.00187   -0.03541
 71 O     0.00498   -0.01396    0.00132
 72 O     0.00207   -0.08848   -0.01828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168451    1.504148   14.202417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447973    3.721485   14.196641    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733938    1.503302   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016724    3.718770   14.202146    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305168    4.479360   16.301508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982162    2.292287   16.419376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731530    4.450142   16.356837    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439029    2.255173   16.330642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730686    5.932739   14.215686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016426    8.174438   14.193307    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298971    5.944832   14.202669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582110    8.178275   14.192945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585649    6.710566   16.291076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288857    8.945252   16.298816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013993    6.710045   16.285775    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281456    1.506255   14.219935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580737    3.719766   14.192677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147176    4.480062   16.270459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578838    2.249498   16.287569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162478    5.949334   14.191264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445652    8.174796   14.187711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726447    8.926274   16.277611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440000    6.700368   16.285128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156654    8.930873   16.277822    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293097    1.236501   20.079560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198432    2.111615   19.048551    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869287    2.086002   20.839184    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016970    4.071926   19.559126    ( 0.0000,  0.0000,  0.0000)
  52 H      4.066440    3.546460   17.834530    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795934    3.546280   20.053833    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007413    4.719658   19.041227    ( 0.0000,  0.0000,  0.0000)
  55 H      4.522536    1.257238   20.747505    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344677    3.208175   19.977181    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432803    5.792955   20.828858    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689197    6.485843   20.951465    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816480    8.665116   20.060937    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000259    8.744330   19.022470    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609013    7.832730   20.431019    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968734    8.461577   18.994190    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666045    5.530689   20.240318    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526823    7.086241   20.533098    ( 0.0000,  0.0000,  0.0000)
  65 O      7.501658    2.124939   19.992504    ( 0.0000,  0.0000,  0.0000)
  66 O      4.001627    3.973877   19.335439    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092239    8.658484   19.957849    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888210    2.151807   21.020801    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023106    6.648278   21.059784    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831574    8.682141   19.996459    ( 0.0000,  0.0000,  0.0000)
  71 O      1.309746    4.416107   19.935661    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002861    6.259194   20.827952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:14:40  -5.40   +inf  -266.017332    2             
iter:   2  11:15:45  -6.60  -4.15  -266.017222    2             
iter:   3  11:16:50  -6.89  -4.23  -266.017209    2             
iter:   4  11:17:55  -6.20  -4.27  -266.017180    2             
iter:   5  11:19:01  -7.11  -4.50  -266.017137    2             
iter:   6  11:20:06  -6.89  -4.68  -266.017132    2             
iter:   7  11:21:11  -7.10  -4.85  -266.017153    2             
iter:   8  11:22:17  -8.12  -5.03  -266.017145    2             

Converged after 8 iterations.

Dipole moment: (36.110687, 24.994494, -0.693937) |e|*Ang

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

Kinetic:       -617.842368
Potential:     +463.366011
External:        +0.000000
XC:            -122.192915
Entropy (-ST):   -0.549987
Local:          +10.927120
--------------------------
Free energy:   -266.292138
Extrapolated:  -266.017145

Fermi level: -2.88798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16283    0.23496
  0   295     -3.07232    0.21584
  0   296     -3.04228    0.20598
  0   297     -2.91749    0.14331

  1   294     -3.24773    0.24333
  1   295     -3.16297    0.23498
  1   296     -3.12129    0.22790
  1   297     -2.99988    0.18845



Forces in eV/Ang:
  0 Cu   -0.00267    0.00606    0.04340
  1 Cu    0.00435   -0.00355    0.04837
  2 Cu   -0.00377   -0.00340    0.04375
  3 Cu    0.00186   -0.00318    0.05031
  4 Cu   -0.00036   -0.00034    0.00296
  5 Cu    0.00547    0.02568   -0.01748
  6 Cu   -0.00229   -0.00492   -0.01218
  7 Cu    0.00269    0.02318    0.00266
  8 Cu   -0.00087   -0.00053   -0.00115
  9 Cu   -0.00007   -0.00013    0.00007
 10 Cu    0.00013   -0.00009    0.00013
 11 Cu   -0.00028   -0.00039    0.00002
 12 Cu   -0.00093   -0.00021    0.00095
 13 Cu   -0.00157    0.00096    0.00325
 14 Cu   -0.00030   -0.00005    0.00015
 15 Cu   -0.00203   -0.00154   -0.00243
 16 Cu   -0.00229    0.00353    0.04886
 17 Cu    0.00350    0.00661    0.03871
 18 Cu   -0.00050    0.00304    0.04722
 19 Cu    0.00503   -0.00196    0.04310
 20 Cu   -0.00478   -0.00095   -0.01194
 21 Cu   -0.00832    0.02423   -0.00693
 22 Cu   -0.00996    0.01845   -0.01130
 23 Cu   -0.00026   -0.00044    0.00008
 24 Cu   -0.00031   -0.00029   -0.00033
 25 Cu   -0.00035   -0.00042    0.00003
 26 Cu   -0.00061   -0.00044   -0.00042
 27 Cu   -0.00069   -0.00081    0.00025
 28 Cu   -0.00108   -0.00028    0.00014
 29 Cu   -0.00078   -0.00015    0.00014
 30 Cu    0.00810    0.00189    0.04622
 31 Cu   -0.00429   -0.00691    0.03320
 32 Cu   -0.01746    0.03312    0.05322
 33 Cu   -0.00561    0.01773   -0.02809
 34 Cu   -0.00089   -0.00006    0.00001
 35 Cu   -0.00085   -0.00004   -0.00030
 36 Cu   -0.00035   -0.00044   -0.00026
 37 Cu   -0.00068   -0.00045    0.00035
 38 Cu    0.00471    0.00901    0.04127
 39 Cu   -0.00695    0.00021    0.04369
 40 Cu   -0.00794    0.01413   -0.02634
 41 Cu    0.00374   -0.01744    0.00271
 42 Cu    0.01332    0.01880   -0.02385
 43 Cu   -0.00055   -0.00020   -0.00029
 44 Cu   -0.00045   -0.00036   -0.00012
 45 Cu   -0.00065   -0.00014    0.00003
 46 Cu   -0.00042   -0.00091   -0.00007
 47 Cu   -0.00088   -0.00113    0.00039
 48 H     0.00166   -0.00568    0.00059
 49 H     0.00586   -0.00363    0.00626
 50 H     0.01011   -0.00876    0.00004
 51 H    -0.02688   -0.00092    0.00859
 52 H     0.02838   -0.00024   -0.01030
 53 H     0.01529    0.00527   -0.00510
 54 H     0.01132   -0.00742   -0.00471
 55 H     0.00689   -0.00100   -0.00013
 56 H     0.01171    0.00018   -0.00117
 57 H    -0.00360   -0.00320   -0.00235
 58 H    -0.00679   -0.01833   -0.00052
 59 H    -0.01219   -0.00537    0.00338
 60 H    -0.00460   -0.00683    0.02698
 61 H    -0.00020   -0.01027    0.00259
 62 H    -0.00038   -0.00749    0.00724
 63 H     0.01592    0.01514    0.01882
 64 H    -0.00649    0.00203   -0.00463
 65 O     0.00131   -0.00379   -0.00596
 66 O     0.07600   -0.01848   -0.00474
 67 O    -0.00259   -0.00723   -0.00275
 68 O     0.00001   -0.00660   -0.00477
 69 O     0.02245   -0.03249   -0.00501
 70 O     0.02359    0.00140   -0.02684
 71 O    -0.00622   -0.01576   -0.00234
 72 O    -0.00258   -0.06272   -0.01657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168344    1.504092   14.202341    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447956    3.721469   14.196660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733935    1.503280   14.210052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016692    3.718724   14.202177    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305044    4.479310   16.301601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981985    2.292387   16.419653    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731493    4.450067   16.356810    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438811    2.254995   16.330267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730649    5.932717   14.215705    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016378    8.174403   14.193326    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298935    5.944780   14.202730    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582051    8.178222   14.192959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585573    6.710476   16.291024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288740    8.945222   16.298758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013903    6.710042   16.285754    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281387    1.506235   14.219978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580654    3.719753   14.192719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147135    4.479996   16.270350    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578761    2.249446   16.287501    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162426    5.949312   14.191269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445607    8.174768   14.187740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726371    8.926259   16.277599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439954    6.700277   16.285092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156553    8.930754   16.277773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293279    1.235827   20.079603    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198901    2.111195   19.048565    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870211    2.085038   20.839168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019097    4.071305   19.558575    ( 0.0000,  0.0000,  0.0000)
  52 H      4.069656    3.546861   17.834356    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797251    3.545701   20.053195    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008807    4.718699   19.040496    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523019    1.256444   20.747246    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346665    3.207269   19.977375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433017    5.791114   20.828303    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689152    6.483576   20.951423    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816546    8.664408   20.061144    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000164    8.743651   19.023123    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609138    7.831628   20.431123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968643    8.460542   18.994502    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666861    5.529932   20.240394    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526836    7.085179   20.532974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502120    2.124674   19.992363    ( 0.0000,  0.0000,  0.0000)
  66 O      4.004399    3.973303   19.335400    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092151    8.657452   19.958013    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888853    2.151258   21.020817    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022329    6.645761   21.059634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832198    8.681742   19.995773    ( 0.0000,  0.0000,  0.0000)
  71 O      1.310806    4.415023   19.935095    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002855    6.256114   20.827669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:26:03  -5.12   +inf  -266.018041    3             
iter:   2  11:27:08  -6.29  -4.01  -266.017899    2             
iter:   3  11:28:13  -6.79  -4.06  -266.017766    2             
iter:   4  11:29:19  -5.67  -4.23  -266.017815    2             
iter:   5  11:30:24  -6.74  -4.36  -266.017674    2             
iter:   6  11:31:29  -6.63  -4.60  -266.017635    2             
iter:   7  11:32:34  -6.89  -4.83  -266.017656    2             
iter:   8  11:33:40  -8.00  -4.88  -266.017649    2             

Converged after 8 iterations.

Dipole moment: (36.068198, 24.983858, -0.692998) |e|*Ang

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

Kinetic:       -617.823763
Potential:     +463.354641
External:        +0.000000
XC:            -122.201472
Entropy (-ST):   -0.549999
Local:          +10.927946
--------------------------
Free energy:   -266.292648
Extrapolated:  -266.017649

Fermi level: -2.88750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16231    0.23495
  0   295     -3.07178    0.21582
  0   296     -3.04179    0.20597
  0   297     -2.91695    0.14328

  1   294     -3.24730    0.24334
  1   295     -3.16247    0.23497
  1   296     -3.12077    0.22789
  1   297     -2.99937    0.18844



Forces in eV/Ang:
  0 Cu   -0.00257    0.00580    0.04346
  1 Cu    0.00497   -0.00358    0.04822
  2 Cu   -0.00423   -0.00345    0.04386
  3 Cu    0.00141   -0.00318    0.05050
  4 Cu   -0.00068   -0.00003    0.00282
  5 Cu    0.00530    0.02575   -0.01834
  6 Cu   -0.00226   -0.00512   -0.01339
  7 Cu    0.00250    0.02327    0.00138
  8 Cu   -0.00006    0.00010   -0.00244
  9 Cu   -0.00037   -0.00040   -0.00286
 10 Cu   -0.00023    0.00016   -0.00149
 11 Cu    0.00005   -0.00050   -0.00215
 12 Cu    0.00085   -0.00011    0.00016
 13 Cu    0.00031   -0.00017    0.00084
 14 Cu    0.00045   -0.00029   -0.00112
 15 Cu   -0.00245   -0.00259   -0.00293
 16 Cu   -0.00221    0.00337    0.04848
 17 Cu    0.00344    0.00678    0.03848
 18 Cu   -0.00035    0.00333    0.04697
 19 Cu    0.00514   -0.00188    0.04266
 20 Cu   -0.00500   -0.00096   -0.01336
 21 Cu   -0.00906    0.02416   -0.00743
 22 Cu   -0.00975    0.01829   -0.01238
 23 Cu   -0.00043    0.00011   -0.00160
 24 Cu   -0.00100   -0.00070   -0.00095
 25 Cu   -0.00087   -0.00074   -0.00069
 26 Cu   -0.00021   -0.00071   -0.00136
 27 Cu   -0.00111   -0.00078    0.00004
 28 Cu   -0.00136   -0.00009    0.00034
 29 Cu    0.00072    0.00096   -0.00104
 30 Cu    0.00847    0.00183    0.04592
 31 Cu   -0.00445   -0.00727    0.03287
 32 Cu   -0.01720    0.03317    0.05154
 33 Cu   -0.00540    0.01762   -0.02874
 34 Cu   -0.00123    0.00073   -0.00063
 35 Cu   -0.00087   -0.00003   -0.00076
 36 Cu   -0.00358   -0.00012   -0.00107
 37 Cu   -0.00169   -0.00028   -0.00032
 38 Cu    0.00447    0.00900    0.04088
 39 Cu   -0.00699    0.00044    0.04359
 40 Cu   -0.00752    0.01430   -0.02737
 41 Cu    0.00340   -0.01774    0.00235
 42 Cu    0.01378    0.01867   -0.02401
 43 Cu    0.00017   -0.00025   -0.00152
 44 Cu   -0.00011   -0.00075   -0.00149
 45 Cu   -0.00042   -0.00055   -0.00244
 46 Cu   -0.00139    0.00039   -0.00100
 47 Cu   -0.00066   -0.00128    0.00016
 48 H    -0.00236    0.00169   -0.00019
 49 H     0.00394   -0.00382   -0.00017
 50 H    -0.00036   -0.00729    0.00205
 51 H    -0.00832   -0.00337    0.00455
 52 H     0.02885   -0.00149   -0.00880
 53 H     0.00739   -0.01063   -0.00343
 54 H     0.01347   -0.00940   -0.00242
 55 H     0.01121    0.01099    0.00339
 56 H     0.01238   -0.00050   -0.00089
 57 H     0.01063   -0.02883   -0.00940
 58 H     0.01869   -0.01679    0.00221
 59 H     0.00843   -0.00539    0.00100
 60 H     0.00639   -0.00333   -0.03475
 61 H     0.00124   -0.01225    0.00294
 62 H    -0.00099   -0.00916    0.00070
 63 H    -0.01412   -0.05233   -0.03561
 64 H     0.02384   -0.05178    0.01360
 65 O     0.00650   -0.01543    0.00166
 66 O     0.04543   -0.01744    0.00054
 67 O     0.00059   -0.00698    0.00521
 68 O     0.00636   -0.02304   -0.00789
 69 O    -0.02308   -0.00949    0.00045
 70 O    -0.00999   -0.00929    0.04231
 71 O     0.01112   -0.00204   -0.01172
 72 O    -0.00055    0.06363    0.02229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168232    1.504036   14.202196    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447928    3.721442   14.196600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733926    1.503263   14.210043    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016660    3.718663   14.202153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304936    4.479252   16.301705    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981816    2.292478   16.419950    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731468    4.449972   16.356745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438520    2.254741   16.329802    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730600    5.932698   14.215676    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016303    8.174346   14.193320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298875    5.944707   14.202772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581985    8.178149   14.192938    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585465    6.710362   16.290975    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288584    8.945187   16.298714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013832    6.710061   16.285707    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281285    1.506234   14.220001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580547    3.719739   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146999    4.479923   16.270218    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578631    2.249386   16.287429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162379    5.949282   14.191232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445559    8.174717   14.187729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726283    8.926232   16.277526    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439871    6.700195   16.285033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156433    8.930597   16.277731    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293391    1.235208   20.079641    ( 0.0000,  0.0000,  0.0000)
  49 H      7.199484    2.110674   19.048568    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871113    2.083890   20.839204    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020961    4.070573   19.558103    ( 0.0000,  0.0000,  0.0000)
  52 H      4.073642    3.547393   17.834248    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798768    3.544828   20.052461    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010570    4.717486   19.039698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.523802    1.255966   20.747081    ( 0.0000,  0.0000,  0.0000)
  56 H      4.348991    3.206304   19.977514    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433523    5.788484   20.827491    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689628    6.480856   20.951442    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816847    8.663558   20.061375    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000248    8.742884   19.022809    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609302    7.830206   20.431302    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968528    8.459267   18.994828    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667287    5.527755   20.239470    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527505    7.082703   20.533222    ( 0.0000,  0.0000,  0.0000)
  65 O      7.502750    2.123986   19.992270    ( 0.0000,  0.0000,  0.0000)
  66 O      4.008393    3.972188   19.335298    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092081    8.656239   19.958319    ( 0.0000,  0.0000,  0.0000)
  68 O      4.889658    2.150094   21.020599    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022195    6.642992   21.059501    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832543    8.681094   19.996261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.312184    4.413882   19.934201    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002820    6.254816   20.828009    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:37:27  -5.00   +inf  -266.019386    3             
iter:   2  11:38:32  -5.59  -3.73  -266.018923    2             
iter:   3  11:39:37  -6.56  -3.78  -266.018482    2             
iter:   4  11:40:42  -5.44  -4.20  -266.018607    2             
iter:   5  11:41:47  -6.40  -4.27  -266.018372    2             
iter:   6  11:42:52  -6.11  -4.54  -266.018379    2             
iter:   7  11:43:58  -7.12  -4.64  -266.018352    2             
iter:   8  11:45:03  -7.71  -4.83  -266.018347    2             

Converged after 8 iterations.

Dipole moment: (36.074104, 24.970759, -0.693544) |e|*Ang

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

Kinetic:       -617.809926
Potential:     +463.339094
External:        +0.000000
XC:            -122.195999
Entropy (-ST):   -0.549989
Local:          +10.923479
--------------------------
Free energy:   -266.293341
Extrapolated:  -266.018347

Fermi level: -2.88757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16240    0.23495
  0   295     -3.07188    0.21583
  0   296     -3.04190    0.20599
  0   297     -2.91703    0.14328

  1   294     -3.24732    0.24333
  1   295     -3.16257    0.23498
  1   296     -3.12087    0.22789
  1   297     -2.99952    0.18847



Forces in eV/Ang:
  0 Cu   -0.00279    0.00591    0.04396
  1 Cu    0.00444   -0.00356    0.04884
  2 Cu   -0.00377   -0.00340    0.04430
  3 Cu    0.00174   -0.00319    0.05089
  4 Cu   -0.00063   -0.00024    0.00281
  5 Cu    0.00571    0.02554   -0.01783
  6 Cu   -0.00237   -0.00500   -0.01230
  7 Cu    0.00233    0.02312    0.00245
  8 Cu   -0.00087   -0.00059   -0.00142
  9 Cu   -0.00010   -0.00008   -0.00093
 10 Cu    0.00008   -0.00015   -0.00044
 11 Cu   -0.00019   -0.00025   -0.00104
 12 Cu    0.00007   -0.00009   -0.00229
 13 Cu   -0.00087   -0.00072   -0.00119
 14 Cu   -0.00209    0.00036   -0.00083
 15 Cu   -0.00252   -0.00142   -0.00236
 16 Cu   -0.00225    0.00343    0.04940
 17 Cu    0.00360    0.00667    0.03918
 18 Cu   -0.00056    0.00315    0.04784
 19 Cu    0.00486   -0.00190    0.04350
 20 Cu   -0.00512   -0.00120   -0.01218
 21 Cu   -0.00873    0.02420   -0.00682
 22 Cu   -0.00990    0.01826   -0.01140
 23 Cu   -0.00023   -0.00046   -0.00104
 24 Cu   -0.00040   -0.00013   -0.00080
 25 Cu   -0.00047   -0.00050   -0.00066
 26 Cu   -0.00058   -0.00010   -0.00053
 27 Cu   -0.00069   -0.00025   -0.00137
 28 Cu   -0.00070   -0.00006   -0.00136
 29 Cu   -0.00037    0.00058   -0.00058
 30 Cu    0.00823    0.00190    0.04662
 31 Cu   -0.00426   -0.00705    0.03365
 32 Cu   -0.01757    0.03305    0.05254
 33 Cu   -0.00549    0.01801   -0.02829
 34 Cu   -0.00080   -0.00013   -0.00011
 35 Cu   -0.00093   -0.00005   -0.00097
 36 Cu   -0.00029   -0.00082   -0.00184
 37 Cu   -0.00048   -0.00097   -0.00294
 38 Cu    0.00473    0.00902    0.04171
 39 Cu   -0.00687    0.00034    0.04428
 40 Cu   -0.00757    0.01409   -0.02671
 41 Cu    0.00344   -0.01757    0.00257
 42 Cu    0.01348    0.01869   -0.02394
 43 Cu   -0.00038   -0.00029   -0.00110
 44 Cu   -0.00032   -0.00029   -0.00100
 45 Cu   -0.00047   -0.00007    0.00096
 46 Cu   -0.00074   -0.00088   -0.00003
 47 Cu   -0.00128   -0.00071   -0.00057
 48 H     0.00228   -0.00583    0.00039
 49 H     0.00300   -0.00445   -0.00375
 50 H    -0.00274   -0.00709    0.00261
 51 H     0.05967   -0.00903   -0.00992
 52 H     0.02904   -0.00149   -0.00900
 53 H     0.00263   -0.01968   -0.00250
 54 H     0.01058   -0.00617   -0.01214
 55 H     0.00213   -0.01042   -0.00295
 56 H     0.01897   -0.01279    0.00744
 57 H     0.00706   -0.02123   -0.00763
 58 H     0.00822   -0.01835    0.00103
 59 H     0.01195   -0.00548    0.00114
 60 H     0.00082   -0.00545   -0.00346
 61 H     0.00376   -0.01009    0.00130
 62 H    -0.00024   -0.00937    0.00064
 63 H     0.00222   -0.01769   -0.00681
 64 H     0.00109   -0.01269   -0.00025
 65 O     0.00346   -0.00470    0.00467
 66 O    -0.04320    0.00739    0.01051
 67 O    -0.00257   -0.01053    0.00606
 68 O     0.01929    0.00125    0.00373
 69 O    -0.00346   -0.01602   -0.00145
 70 O    -0.01267   -0.00253    0.00183
 71 O     0.02278    0.00608   -0.00295
 72 O     0.00358   -0.02224    0.00260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168086    1.503959   14.202002    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447897    3.721412   14.196510    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733920    1.503241   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016621    3.718592   14.202100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304821    4.479185   16.301742    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981620    2.292539   16.420203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731373    4.449872   16.356639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438136    2.254434   16.329247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730543    5.932665   14.215607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016213    8.174283   14.193291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298801    5.944617   14.202792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581900    8.178074   14.192901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585335    6.710233   16.290885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288405    8.945148   16.298632    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013744    6.710092   16.285644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281161    1.506226   14.220018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580411    3.719723   14.192733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146859    4.479820   16.270033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578480    2.249294   16.287269    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162319    5.949242   14.191161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445501    8.174656   14.187688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726180    8.926206   16.277493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439766    6.700080   16.284979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156268    8.930415   16.277674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293571    1.234406   20.079693    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200175    2.110015   19.048437    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871914    2.082529   20.839316    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024748    4.069519   19.557234    ( 0.0000,  0.0000,  0.0000)
  52 H      4.078552    3.548114   17.834272    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800371    3.543311   20.051642    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012680    4.716074   19.038498    ( 0.0000,  0.0000,  0.0000)
  55 H      4.524640    1.255158   20.746819    ( 0.0000,  0.0000,  0.0000)
  56 H      4.351942    3.204851   19.977858    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434259    5.785166   20.826430    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690376    6.477544   20.951495    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817543    8.662535   20.061641    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000360    8.741942   19.022381    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609597    7.828475   20.431515    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968408    8.457701   18.995170    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667794    5.525039   20.238305    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528203    7.079835   20.533454    ( 0.0000,  0.0000,  0.0000)
  65 O      7.503480    2.123151   19.992332    ( 0.0000,  0.0000,  0.0000)
  66 O      4.010925    3.971233   19.335437    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091930    8.654695   19.958822    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891077    2.149005   21.020477    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022176    6.639701   21.059326    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832476    8.680375   19.996807    ( 0.0000,  0.0000,  0.0000)
  71 O      1.314331    4.412933   19.933202    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002884    6.252797   20.828440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:51  -5.00   +inf  -266.019254    3             
iter:   2  11:49:56  -6.44  -4.04  -266.019184    3             
iter:   3  11:51:01  -6.25  -4.13  -266.019168    3             
iter:   4  11:52:06  -6.33  -4.15  -266.019160    2             
iter:   5  11:53:12  -6.76  -4.11  -266.019056    2             
iter:   6  11:54:17  -6.88  -4.53  -266.019045    2             
iter:   7  11:55:22  -6.72  -4.69  -266.019087    2             
iter:   8  11:56:27  -7.86  -4.81  -266.019071    2             

Converged after 8 iterations.

Dipole moment: (36.092316, 24.951378, -0.695609) |e|*Ang

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

Kinetic:       -617.904452
Potential:     +463.423713
External:        +0.000000
XC:            -122.187596
Entropy (-ST):   -0.549971
Local:          +10.924249
--------------------------
Free energy:   -266.294056
Extrapolated:  -266.019071

Fermi level: -2.88920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16424    0.23498
  0   295     -3.07347    0.21582
  0   296     -3.04339    0.20593
  0   297     -2.91857    0.14323

  1   294     -3.24900    0.24334
  1   295     -3.16430    0.23499
  1   296     -3.12253    0.22790
  1   297     -3.00116    0.18848



Forces in eV/Ang:
  0 Cu   -0.00263    0.00581    0.04381
  1 Cu    0.00498   -0.00350    0.04849
  2 Cu   -0.00419   -0.00351    0.04423
  3 Cu    0.00152   -0.00312    0.05069
  4 Cu   -0.00072   -0.00024    0.00326
  5 Cu    0.00532    0.02556   -0.01762
  6 Cu   -0.00217   -0.00541   -0.01262
  7 Cu    0.00272    0.02312    0.00228
  8 Cu   -0.00105   -0.00059   -0.00116
  9 Cu   -0.00025   -0.00032   -0.00069
 10 Cu   -0.00027    0.00025   -0.00045
 11 Cu   -0.00009   -0.00025   -0.00012
 12 Cu   -0.00093   -0.00079    0.00396
 13 Cu    0.00100    0.00114    0.00314
 14 Cu    0.00147   -0.00039    0.00216
 15 Cu   -0.00261   -0.00136   -0.00100
 16 Cu   -0.00221    0.00340    0.04890
 17 Cu    0.00347    0.00676    0.03883
 18 Cu   -0.00034    0.00335    0.04720
 19 Cu    0.00512   -0.00200    0.04305
 20 Cu   -0.00485   -0.00104   -0.01241
 21 Cu   -0.00880    0.02422   -0.00663
 22 Cu   -0.01006    0.01829   -0.01177
 23 Cu   -0.00017   -0.00029   -0.00030
 24 Cu   -0.00009   -0.00059   -0.00041
 25 Cu   -0.00062   -0.00043    0.00006
 26 Cu   -0.00037   -0.00008    0.00001
 27 Cu   -0.00119   -0.00085    0.00216
 28 Cu   -0.00062    0.00032    0.00236
 29 Cu    0.00034   -0.00072    0.00283
 30 Cu    0.00850    0.00191    0.04645
 31 Cu   -0.00457   -0.00717    0.03344
 32 Cu   -0.01775    0.03278    0.05215
 33 Cu   -0.00573    0.01782   -0.02811
 34 Cu   -0.00025    0.00000    0.00018
 35 Cu   -0.00086   -0.00041   -0.00009
 36 Cu   -0.00259   -0.00068    0.00218
 37 Cu   -0.00197    0.00007    0.00239
 38 Cu    0.00448    0.00909    0.04100
 39 Cu   -0.00701    0.00038    0.04379
 40 Cu   -0.00797    0.01450   -0.02664
 41 Cu    0.00340   -0.01766    0.00274
 42 Cu    0.01362    0.01858   -0.02350
 43 Cu   -0.00034   -0.00007   -0.00031
 44 Cu   -0.00082   -0.00045   -0.00056
 45 Cu   -0.00011   -0.00027    0.00280
 46 Cu   -0.00096   -0.00086    0.00184
 47 Cu   -0.00169   -0.00087    0.00182
 48 H     0.00687   -0.01369    0.00155
 49 H     0.00593   -0.00424    0.00420
 50 H     0.02163   -0.00873   -0.00113
 51 H     0.01476   -0.00638    0.00026
 52 H     0.02913   -0.00229   -0.00851
 53 H     0.01575    0.00414   -0.00551
 54 H     0.01056   -0.00679   -0.00964
 55 H     0.00148   -0.01215   -0.00288
 56 H     0.01336   -0.00532    0.00194
 57 H    -0.00322   -0.00306   -0.00328
 58 H    -0.01361   -0.02114   -0.00120
 59 H    -0.01190   -0.00574    0.00426
 60 H    -0.00582   -0.00798    0.03751
 61 H     0.00306   -0.00927    0.00100
 62 H     0.00015   -0.00832    0.00800
 63 H     0.01986    0.01973    0.02479
 64 H    -0.01490    0.01661   -0.00897
 65 O    -0.00156    0.00783   -0.00647
 66 O     0.02048   -0.00707   -0.00172
 67 O    -0.00530   -0.01258   -0.00190
 68 O    -0.00816    0.00674    0.00597
 69 O     0.03255   -0.03268   -0.00378
 70 O     0.02342    0.00236   -0.04339
 71 O    -0.00495   -0.02038   -0.00160
 72 O    -0.00010   -0.09147   -0.02232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167897    1.503859   14.201763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447856    3.721370   14.196394    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733903    1.503229   14.209990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016579    3.718510   14.202047    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304666    4.479085   16.301933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981462    2.292640   16.420570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731332    4.449749   16.356606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437649    2.254072   16.328648    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730480    5.932624   14.215524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016121    8.174196   14.193248    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298704    5.944510   14.202814    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581799    8.177995   14.192866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585160    6.710070   16.290879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288203    8.945118   16.298642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013668    6.710092   16.285691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281030    1.506216   14.220038    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580244    3.719693   14.192722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146624    4.479688   16.269937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578250    2.249204   16.287204    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162247    5.949198   14.191079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445413    8.174576   14.187628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726073    8.926172   16.277570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439625    6.699930   16.284999    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156037    8.930198   16.277687    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294004    1.233096   20.079804    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201094    2.109203   19.048458    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873520    2.080856   20.839380    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029053    4.068211   19.556333    ( 0.0000,  0.0000,  0.0000)
  52 H      4.084527    3.548896   17.834247    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802564    3.541954   20.050616    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015183    4.714413   19.036937    ( 0.0000,  0.0000,  0.0000)
  55 H      4.525521    1.253905   20.746447    ( 0.0000,  0.0000,  0.0000)
  56 H      4.355388    3.203155   19.978250    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434869    5.781747   20.825250    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690611    6.473450   20.951503    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817789    8.661303   20.062063    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000255    8.740703   19.023364    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610010    7.826412   20.431760    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968297    8.455837   18.995807    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669052    5.523096   20.238062    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528334    7.077613   20.533344    ( 0.0000,  0.0000,  0.0000)
  65 O      7.504141    2.122617   19.992152    ( 0.0000,  0.0000,  0.0000)
  66 O      4.014203    3.969960   19.335443    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091581    8.652690   19.959250    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892171    2.148193   21.020557    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020933    6.635192   21.059014    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833292    8.679752   19.995722    ( 0.0000,  0.0000,  0.0000)
  71 O      1.316299    4.411215   19.932139    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002931    6.247353   20.828034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:21  -4.75   +inf  -266.020488    3             
iter:   2  12:02:26  -5.95  -3.81  -266.020284    3             
iter:   3  12:03:31  -6.59  -3.90  -266.020065    2             
iter:   4  12:04:36  -5.65  -4.03  -266.019987    3             
iter:   5  12:05:42  -6.46  -4.14  -266.019878    2             
iter:   6  12:06:47  -6.52  -4.34  -266.019809    2             
iter:   7  12:07:52  -6.31  -4.48  -266.019860    2             
iter:   8  12:08:58  -7.44  -4.66  -266.019827    2             

Converged after 8 iterations.

Dipole moment: (36.032196, 24.925309, -0.694260) |e|*Ang

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

Kinetic:       -617.808522
Potential:     +463.350591
External:        +0.000000
XC:            -122.212411
Entropy (-ST):   -0.549985
Local:          +10.925508
--------------------------
Free energy:   -266.294820
Extrapolated:  -266.019827

Fermi level: -2.88865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16372    0.23499
  0   295     -3.07296    0.21583
  0   296     -3.04293    0.20597
  0   297     -2.91807    0.14325

  1   294     -3.24841    0.24334
  1   295     -3.16377    0.23500
  1   296     -3.12203    0.22791
  1   297     -3.00055    0.18845



Forces in eV/Ang:
  0 Cu   -0.00298    0.00593    0.04268
  1 Cu    0.00437   -0.00361    0.04763
  2 Cu   -0.00369   -0.00349    0.04290
  3 Cu    0.00187   -0.00332    0.04957
  4 Cu   -0.00063   -0.00046    0.00048
  5 Cu    0.00604    0.02533   -0.01967
  6 Cu   -0.00228   -0.00522   -0.01408
  7 Cu    0.00234    0.02296    0.00102
  8 Cu   -0.00097   -0.00113   -0.00088
  9 Cu    0.00008    0.00027    0.00070
 10 Cu   -0.00013   -0.00084    0.00005
 11 Cu   -0.00072    0.00024   -0.00111
 12 Cu   -0.00260   -0.00071   -0.00057
 13 Cu   -0.00208    0.00117    0.00052
 14 Cu   -0.00108   -0.00070   -0.00073
 15 Cu   -0.00147   -0.00092   -0.00260
 16 Cu   -0.00217    0.00339    0.04841
 17 Cu    0.00369    0.00673    0.03791
 18 Cu   -0.00058    0.00306    0.04671
 19 Cu    0.00481   -0.00191    0.04236
 20 Cu   -0.00520   -0.00146   -0.01363
 21 Cu   -0.00842    0.02425   -0.00852
 22 Cu   -0.01015    0.01816   -0.01304
 23 Cu   -0.00027   -0.00044   -0.00017
 24 Cu   -0.00024    0.00032   -0.00063
 25 Cu   -0.00007    0.00011   -0.00118
 26 Cu   -0.00069    0.00013   -0.00075
 27 Cu   -0.00009    0.00044   -0.00110
 28 Cu    0.00015   -0.00032   -0.00187
 29 Cu   -0.00135   -0.00016   -0.00313
 30 Cu    0.00835    0.00200    0.04536
 31 Cu   -0.00433   -0.00710    0.03252
 32 Cu   -0.01831    0.03282    0.05034
 33 Cu   -0.00588    0.01851   -0.03029
 34 Cu   -0.00042   -0.00128   -0.00117
 35 Cu   -0.00053    0.00002   -0.00211
 36 Cu    0.00200   -0.00065   -0.00130
 37 Cu    0.00056   -0.00173   -0.00047
 38 Cu    0.00470    0.00908    0.04032
 39 Cu   -0.00690    0.00044    0.04307
 40 Cu   -0.00788    0.01403   -0.02864
 41 Cu    0.00345   -0.01739    0.00079
 42 Cu    0.01316    0.01861   -0.02606
 43 Cu   -0.00055   -0.00020   -0.00090
 44 Cu   -0.00017    0.00022   -0.00040
 45 Cu   -0.00122    0.00038   -0.00501
 46 Cu   -0.00022   -0.00144   -0.00231
 47 Cu   -0.00116   -0.00033   -0.00114
 48 H    -0.00347    0.00248    0.00038
 49 H     0.00240   -0.00487   -0.00686
 50 H     0.00351   -0.00667    0.00254
 51 H    -0.02009   -0.00660    0.00658
 52 H     0.02747   -0.00170   -0.00895
 53 H     0.01115   -0.00548   -0.00588
 54 H     0.01623   -0.01361    0.00106
 55 H     0.00863    0.00703    0.00293
 56 H     0.00890   -0.00075   -0.00273
 57 H     0.01566   -0.04072   -0.01382
 58 H     0.01841   -0.02127    0.00231
 59 H     0.01179   -0.00577    0.00166
 60 H     0.01081   -0.00264   -0.05733
 61 H     0.00097   -0.01611    0.00366
 62 H    -0.00207   -0.01218   -0.00337
 63 H    -0.02160   -0.07463   -0.05187
 64 H     0.03355   -0.06934    0.02089
 65 O     0.01106   -0.01794    0.00850
 66 O     0.05252   -0.01971   -0.00899
 67 O     0.00350   -0.00443    0.01045
 68 O     0.00551   -0.02148   -0.00573
 69 O    -0.03149    0.00429    0.00589
 70 O    -0.01852   -0.01488    0.07039
 71 O     0.00300   -0.00836   -0.01867
 72 O    -0.00235    0.10812    0.03262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167663    1.503707   14.201484    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447817    3.721338   14.196309    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733881    1.503181   14.209963    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016504    3.718438   14.201950    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304390    4.478948   16.302106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.981213    2.292788   16.420954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731244    4.449583   16.356527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437091    2.253666   16.327926    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730404    5.932565   14.215429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016017    8.174122   14.193181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298605    5.944407   14.202785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581668    8.177922   14.192800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584981    6.709922   16.290826    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288007    8.945072   16.298575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013530    6.710081   16.285604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280882    1.506149   14.220004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580055    3.719663   14.192621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146480    4.479525   16.269791    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578040    2.249038   16.287124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162151    5.949146   14.190959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445318    8.174505   14.187554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725911    8.926158   16.277435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439475    6.699717   16.284922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155754    8.929964   16.277654    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294280    1.231903   20.079932    ( 0.0000,  0.0000,  0.0000)
  49 H      7.202125    2.108186   19.048173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875266    2.078913   20.839543    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032447    4.066594   19.555668    ( 0.0000,  0.0000,  0.0000)
  52 H      4.091672    3.549781   17.834161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805243    3.540359   20.049331    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018390    4.712162   19.035422    ( 0.0000,  0.0000,  0.0000)
  55 H      4.526766    1.252971   20.746197    ( 0.0000,  0.0000,  0.0000)
  56 H      4.359218    3.201373   19.978495    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436162    5.776559   20.823469    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691651    6.468440   20.951612    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818551    8.659825   20.062556    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000625    8.739354   19.021839    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610470    7.823667   20.432158    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968099    8.453456   18.996292    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669371    5.517928   20.235539    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529927    7.072384   20.534141    ( 0.0000,  0.0000,  0.0000)
  65 O      7.505273    2.121304   19.992345    ( 0.0000,  0.0000,  0.0000)
  66 O      4.019748    3.967763   19.334974    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091389    8.650505   19.960132    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893488    2.146470   21.020358    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021070    6.630880   21.058964    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833300    8.678488   19.997714    ( 0.0000,  0.0000,  0.0000)
  71 O      1.318412    4.409128   19.930254    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002860    6.246651   20.829060    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:53  -4.54   +inf  -266.021902    3             
iter:   2  12:14:58  -5.63  -3.64  -266.021314    3             
iter:   3  12:16:03  -6.32  -3.68  -266.020973    2             
iter:   4  12:17:08  -5.36  -3.88  -266.020832    3             
iter:   5  12:18:14  -6.18  -3.97  -266.020640    3             
iter:   6  12:19:19  -6.13  -4.15  -266.020569    2             
iter:   7  12:20:24  -6.47  -4.37  -266.020508    2             
iter:   8  12:21:29  -7.68  -4.45  -266.020497    2             

Converged after 8 iterations.

Dipole moment: (36.067949, 24.892804, -0.696775) |e|*Ang

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

Kinetic:       -617.762827
Potential:     +463.287174
External:        +0.000000
XC:            -122.177386
Entropy (-ST):   -0.550014
Local:          +10.907550
--------------------------
Free energy:   -266.295504
Extrapolated:  -266.020497

Fermi level: -2.89042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16573    0.23502
  0   295     -3.07475    0.21583
  0   296     -3.04460    0.20593
  0   297     -2.91983    0.14325

  1   294     -3.25031    0.24334
  1   295     -3.16567    0.23501
  1   296     -3.12388    0.22792
  1   297     -3.00244    0.18851



Forces in eV/Ang:
  0 Cu   -0.00268    0.00563    0.04194
  1 Cu    0.00505   -0.00343    0.04643
  2 Cu   -0.00417   -0.00361    0.04263
  3 Cu    0.00158   -0.00304    0.04868
  4 Cu   -0.00087   -0.00041    0.00173
  5 Cu    0.00575    0.02531   -0.01908
  6 Cu   -0.00245   -0.00589   -0.01414
  7 Cu    0.00252    0.02292    0.00101
  8 Cu   -0.00082   -0.00025    0.00118
  9 Cu   -0.00036   -0.00039    0.00213
 10 Cu   -0.00060    0.00036    0.00134
 11 Cu   -0.00046   -0.00035    0.00093
 12 Cu   -0.00051   -0.00041   -0.00091
 13 Cu   -0.00020   -0.00082   -0.00105
 14 Cu   -0.00046   -0.00037   -0.00263
 15 Cu   -0.00172   -0.00144   -0.00341
 16 Cu   -0.00220    0.00333    0.04689
 17 Cu    0.00347    0.00671    0.03703
 18 Cu   -0.00031    0.00343    0.04512
 19 Cu    0.00498   -0.00206    0.04106
 20 Cu   -0.00513   -0.00118   -0.01366
 21 Cu   -0.00900    0.02437   -0.00797
 22 Cu   -0.01025    0.01839   -0.01329
 23 Cu   -0.00055   -0.00016    0.00125
 24 Cu   -0.00006   -0.00035    0.00115
 25 Cu    0.00001   -0.00017    0.00162
 26 Cu   -0.00016   -0.00028    0.00159
 27 Cu   -0.00049   -0.00092   -0.00139
 28 Cu   -0.00127   -0.00005    0.00104
 29 Cu   -0.00057    0.00042    0.00234
 30 Cu    0.00852    0.00190    0.04480
 31 Cu   -0.00471   -0.00717    0.03149
 32 Cu   -0.01843    0.03229    0.05018
 33 Cu   -0.00572    0.01814   -0.02954
 34 Cu    0.00009   -0.00023    0.00117
 35 Cu   -0.00029   -0.00043    0.00218
 36 Cu   -0.00135   -0.00081   -0.00569
 37 Cu   -0.00036    0.00021   -0.00282
 38 Cu    0.00445    0.00920    0.03864
 39 Cu   -0.00685    0.00046    0.04185
 40 Cu   -0.00807    0.01462   -0.02804
 41 Cu    0.00330   -0.01762    0.00131
 42 Cu    0.01369    0.01855   -0.02486
 43 Cu   -0.00035   -0.00022    0.00207
 44 Cu   -0.00082   -0.00039    0.00128
 45 Cu   -0.00028   -0.00026    0.00774
 46 Cu   -0.00053   -0.00047    0.00081
 47 Cu   -0.00042   -0.00040    0.00077
 48 H     0.00432   -0.01272    0.00299
 49 H     0.00834   -0.00614    0.01213
 50 H    -0.00978   -0.00584    0.00510
 51 H     0.04944   -0.01263   -0.00794
 52 H     0.02818   -0.00396   -0.01047
 53 H    -0.00054   -0.02519   -0.00459
 54 H     0.00670   -0.00541   -0.02831
 55 H    -0.00290   -0.01831   -0.00421
 56 H     0.01829   -0.01791    0.00985
 57 H    -0.01644    0.02061    0.00269
 58 H    -0.01431   -0.02347   -0.00068
 59 H    -0.01094   -0.00670    0.00515
 60 H    -0.01587   -0.01255    0.09202
 61 H     0.00224   -0.01275    0.00204
 62 H     0.00146   -0.00987    0.01599
 63 H     0.04748    0.07743    0.07337
 64 H    -0.04759    0.07053   -0.02863
 65 O    -0.00475    0.00053   -0.01452
 66 O    -0.03777    0.01768    0.01611
 67 O    -0.00258   -0.01563   -0.01294
 68 O     0.03174    0.00833    0.00312
 69 O     0.04568   -0.06337   -0.01013
 70 O     0.02785    0.00821   -0.10539
 71 O     0.03518    0.00431    0.00888
 72 O     0.00493   -0.21427   -0.05397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167378    1.503538   14.201259    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447758    3.721286   14.196326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733829    1.503151   14.210007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016407    3.718344   14.201904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304073    4.478781   16.302249    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980951    2.292889   16.421276    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731132    4.449371   16.356293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436433    2.253178   16.327012    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730299    5.932504   14.215384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015910    8.174028   14.193174    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298507    5.944293   14.202835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581527    8.177834   14.192816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584777    6.709720   16.290711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287746    8.945018   16.298569    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013359    6.710081   16.285637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280745    1.506064   14.220022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579853    3.719613   14.192631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146275    4.479315   16.269377    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577801    2.248881   16.286917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162037    5.949080   14.190944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445184    8.174413   14.187548    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725735    8.926135   16.277692    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439301    6.699477   16.284895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155445    8.929706   16.277664    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294758    1.230094   20.080209    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203586    2.106878   19.048468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876514    2.076717   20.839922    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038231    4.064302   19.554502    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100174    3.550852   17.834264    ( 0.0000,  0.0000,  0.0000)
  53 H      0.807908    3.537522   20.047809    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021936    4.709647   19.032504    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527842    1.251162   20.745715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363956    3.198583   19.979171    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436644    5.772385   20.821819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691994    6.462276   20.951687    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818779    8.658023   20.063297    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000220    8.737389   19.024836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611053    7.820325   20.432642    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967978    8.450613   18.997554    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672038    5.516624   20.236587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529172    7.070651   20.533520    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506153    2.120024   19.991829    ( 0.0000,  0.0000,  0.0000)
  66 O      4.023400    3.966285   19.335120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091075    8.647571   19.960375    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896334    2.145205   21.020258    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018963    6.623446   21.058424    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834682    8.677642   19.994528    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322295    4.407236   19.928786    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002999    6.235432   20.827442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:23  -4.20   +inf  -266.026313    3             
iter:   2  12:27:28  -4.91  -3.30  -266.024169    3             
iter:   3  12:28:33  -5.50  -3.41  -266.022021    3             
iter:   4  12:29:38  -5.04  -3.62  -266.020762    3             
iter:   5  12:30:43  -5.76  -3.71  -266.020235    2             
iter:   6  12:31:48  -5.82  -3.85  -266.020085    2             
iter:   7  12:32:54  -6.26  -4.22  -266.020182    2             
iter:   8  12:33:59  -6.54  -4.28  -266.020212    2             
iter:   9  12:35:04  -6.34  -4.29  -266.020089    2             
iter:  10  12:36:10  -7.37  -4.47  -266.020114    2             
iter:  11  12:37:15  -7.30  -4.66  -266.020080    2             
iter:  12  12:38:20  -7.20  -4.77  -266.020101    2             
iter:  13  12:39:25  -7.81  -4.85  -266.020078    2             

Converged after 13 iterations.

Dipole moment: (35.953946, 24.844709, -0.692018) |e|*Ang

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

Kinetic:       -617.587618
Potential:     +463.181447
External:        +0.000000
XC:            -122.262673
Entropy (-ST):   -0.550000
Local:          +10.923766
--------------------------
Free energy:   -266.295078
Extrapolated:  -266.020078

Fermi level: -2.88680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16215    0.23503
  0   295     -3.07111    0.21583
  0   296     -3.04104    0.20595
  0   297     -2.91619    0.14324

  1   294     -3.24648    0.24333
  1   295     -3.16207    0.23502
  1   296     -3.12027    0.22793
  1   297     -2.99886    0.18853



Forces in eV/Ang:
  0 Cu   -0.00299    0.00588    0.04223
  1 Cu    0.00452   -0.00352    0.04708
  2 Cu   -0.00376   -0.00351    0.04264
  3 Cu    0.00191   -0.00327    0.04911
  4 Cu   -0.00098   -0.00053    0.00065
  5 Cu    0.00621    0.02526   -0.01946
  6 Cu   -0.00242   -0.00571   -0.01451
  7 Cu    0.00225    0.02295    0.00092
  8 Cu   -0.00085   -0.00098   -0.00079
  9 Cu   -0.00029   -0.00039    0.00008
 10 Cu   -0.00086   -0.00086   -0.00003
 11 Cu   -0.00089   -0.00009   -0.00078
 12 Cu   -0.00437   -0.00187    0.00319
 13 Cu    0.00008    0.00248    0.00273
 14 Cu    0.00343    0.00091    0.00129
 15 Cu   -0.00246   -0.00294   -0.00393
 16 Cu   -0.00213    0.00333    0.04795
 17 Cu    0.00368    0.00669    0.03749
 18 Cu   -0.00050    0.00308    0.04619
 19 Cu    0.00479   -0.00196    0.04184
 20 Cu   -0.00526   -0.00163   -0.01372
 21 Cu   -0.00862    0.02421   -0.00842
 22 Cu   -0.01034    0.01808   -0.01348
 23 Cu   -0.00054   -0.00012   -0.00053
 24 Cu   -0.00073    0.00011   -0.00029
 25 Cu   -0.00020    0.00000   -0.00081
 26 Cu   -0.00034   -0.00005   -0.00063
 27 Cu   -0.00046    0.00010    0.00068
 28 Cu   -0.00110   -0.00033    0.00042
 29 Cu   -0.00194   -0.00029    0.00071
 30 Cu    0.00843    0.00208    0.04500
 31 Cu   -0.00451   -0.00709    0.03220
 32 Cu   -0.01898    0.03241    0.04938
 33 Cu   -0.00590    0.01880   -0.02994
 34 Cu   -0.00024   -0.00098   -0.00119
 35 Cu   -0.00031   -0.00059   -0.00146
 36 Cu    0.00010   -0.00066    0.00022
 37 Cu   -0.00063   -0.00101    0.00075
 38 Cu    0.00458    0.00915    0.03949
 39 Cu   -0.00688    0.00046    0.04256
 40 Cu   -0.00814    0.01409   -0.02872
 41 Cu    0.00322   -0.01751    0.00068
 42 Cu    0.01315    0.01831   -0.02569
 43 Cu   -0.00053   -0.00016   -0.00104
 44 Cu   -0.00036    0.00045    0.00045
 45 Cu   -0.00129   -0.00101   -0.00227
 46 Cu    0.00025    0.00011    0.00087
 47 Cu   -0.00041   -0.00116   -0.00027
 48 H    -0.00339    0.00313   -0.00049
 49 H    -0.00557   -0.00459   -0.02704
 50 H     0.05039   -0.00618   -0.00729
 51 H    -0.03531   -0.00512    0.00618
 52 H     0.02012   -0.00241   -0.00500
 53 H     0.02150    0.02360   -0.00917
 54 H     0.01703   -0.01790    0.02206
 55 H     0.01560    0.02655    0.00840
 56 H    -0.00315    0.01385   -0.01391
 57 H     0.04309   -0.08901   -0.02747
 58 H     0.03673   -0.01678    0.00260
 59 H     0.03535   -0.00373   -0.00594
 60 H     0.02917    0.00707   -0.18453
 61 H     0.00585   -0.00707   -0.00171
 62 H    -0.00451   -0.01441   -0.03008
 63 H    -0.09001   -0.20828   -0.16898
 64 H     0.10017   -0.18887    0.06031
 65 O     0.01988   -0.01108    0.03210
 66 O     0.06635   -0.04038    0.00435
 67 O     0.00655   -0.00813    0.04489
 68 O    -0.05786   -0.03609   -0.00068
 69 O    -0.08444    0.07053    0.02041
 70 O    -0.06777   -0.02520    0.22351
 71 O    -0.03176   -0.02908   -0.03131
 72 O    -0.00273    0.39402    0.12100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167368    1.503528   14.201250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447755    3.721282   14.196326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733821    1.503143   14.210007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016398    3.718342   14.201897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304029    4.478761   16.302282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980951    2.292912   16.421300    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731164    4.449375   16.356301    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436407    2.253149   16.326970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730293    5.932504   14.215377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015903    8.174028   14.193172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298505    5.944292   14.202828    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581523    8.177833   14.192810    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584773    6.709719   16.290719    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287736    8.945014   16.298574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013340    6.710077   16.285645    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280743    1.506054   14.220009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579850    3.719608   14.192617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146276    4.479308   16.269381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577793    2.248871   16.286926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162031    5.949079   14.190934    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445180    8.174417   14.187553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725723    8.926126   16.277673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439303    6.699477   16.284904    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155440    8.929694   16.277662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294724    1.230124   20.080205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203537    2.106836   19.048208    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876990    2.076663   20.839846    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037892    4.064243   19.554542    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100364    3.550893   17.834334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808116    3.537744   20.047719    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022102    4.709475   19.032710    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527987    1.251418   20.745789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363931    3.198692   19.979031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437053    5.771536   20.821557    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692344    6.462114   20.951712    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819115    8.657987   20.063241    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000498    8.737455   19.023084    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611111    7.820261   20.432624    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967937    8.450479   18.997267    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671187    5.514654   20.234976    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530123    7.068860   20.534091    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506339    2.119919   19.992135    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024028    3.965874   19.335131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091138    8.647495   19.960801    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895781    2.144869   21.020244    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019765    6.624111   21.058619    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834040    8.677405   19.996651    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322002    4.406957   19.928484    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002968    6.239172   20.828593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:41:09  -4.90   +inf  -266.023449    3             
iter:   2  12:42:14  -5.85  -3.72  -266.022896    3             
iter:   3  12:43:19  -6.20  -3.83  -266.022660    3             
iter:   4  12:44:25  -5.99  -3.92  -266.022475    3             
iter:   5  12:45:30  -5.93  -3.99  -266.022399    2             
iter:   6  12:46:35  -6.30  -4.23  -266.022320    2             
iter:   7  12:47:40  -6.68  -4.50  -266.022260    2             
iter:   8  12:48:46  -7.54  -4.57  -266.022250    2             

Converged after 8 iterations.

Dipole moment: (36.009807, 24.844136, -0.694248) |e|*Ang

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

Kinetic:       -617.671739
Potential:     +463.223775
External:        +0.000000
XC:            -122.209252
Entropy (-ST):   -0.550027
Local:          +10.909980
--------------------------
Free energy:   -266.297263
Extrapolated:  -266.022250

Fermi level: -2.88913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16442    0.23502
  0   295     -3.07347    0.21584
  0   296     -3.04337    0.20595
  0   297     -2.91851    0.14323

  1   294     -3.24894    0.24334
  1   295     -3.16437    0.23501
  1   296     -3.12259    0.22792
  1   297     -3.00113    0.18850



Forces in eV/Ang:
  0 Cu   -0.00281    0.00571    0.04039
  1 Cu    0.00480   -0.00347    0.04498
  2 Cu   -0.00399   -0.00359    0.04100
  3 Cu    0.00177   -0.00315    0.04710
  4 Cu   -0.00100   -0.00055    0.00065
  5 Cu    0.00611    0.02513   -0.01954
  6 Cu   -0.00256   -0.00601   -0.01505
  7 Cu    0.00222    0.02279    0.00055
  8 Cu   -0.00064   -0.00074   -0.00060
  9 Cu   -0.00032   -0.00046   -0.00014
 10 Cu   -0.00100   -0.00054   -0.00058
 11 Cu   -0.00078   -0.00023   -0.00111
 12 Cu   -0.00320   -0.00216   -0.00015
 13 Cu    0.00049    0.00386   -0.00077
 14 Cu    0.00370   -0.00072   -0.00343
 15 Cu   -0.00290   -0.00167   -0.00831
 16 Cu   -0.00219    0.00333    0.04557
 17 Cu    0.00352    0.00668    0.03548
 18 Cu   -0.00035    0.00326    0.04394
 19 Cu    0.00487   -0.00202    0.03967
 20 Cu   -0.00544   -0.00138   -0.01405
 21 Cu   -0.00899    0.02440   -0.00875
 22 Cu   -0.01036    0.01831   -0.01397
 23 Cu   -0.00071   -0.00006   -0.00065
 24 Cu   -0.00065   -0.00011   -0.00076
 25 Cu   -0.00034   -0.00004   -0.00023
 26 Cu   -0.00011   -0.00019   -0.00052
 27 Cu   -0.00019   -0.00096   -0.00363
 28 Cu   -0.00023    0.00012   -0.00317
 29 Cu   -0.00073   -0.00109   -0.00256
 30 Cu    0.00848    0.00194    0.04314
 31 Cu   -0.00465   -0.00717    0.02994
 32 Cu   -0.01886    0.03223    0.04918
 33 Cu   -0.00575    0.01843   -0.03015
 34 Cu   -0.00022   -0.00065   -0.00090
 35 Cu   -0.00036   -0.00067   -0.00036
 36 Cu   -0.00136   -0.00101   -0.00547
 37 Cu   -0.00044    0.00018   -0.00327
 38 Cu    0.00449    0.00918    0.03711
 39 Cu   -0.00679    0.00047    0.04051
 40 Cu   -0.00796    0.01443   -0.02877
 41 Cu    0.00320   -0.01749    0.00076
 42 Cu    0.01354    0.01852   -0.02577
 43 Cu   -0.00021    0.00002   -0.00040
 44 Cu   -0.00065    0.00025   -0.00018
 45 Cu   -0.00112   -0.00078   -0.00199
 46 Cu   -0.00114   -0.00080   -0.00349
 47 Cu   -0.00131   -0.00079   -0.00405
 48 H     0.00059   -0.00544    0.00203
 49 H     0.00150   -0.00489   -0.00171
 50 H     0.01160   -0.00444   -0.00006
 51 H    -0.00485   -0.00687    0.00165
 52 H     0.02132   -0.00354   -0.00938
 53 H     0.00949    0.00397   -0.00573
 54 H     0.00882   -0.01025    0.00103
 55 H     0.00297   -0.00208    0.00115
 56 H     0.00373   -0.00132   -0.00063
 57 H     0.00676   -0.01970   -0.00737
 58 H     0.00324   -0.01557    0.00050
 59 H    -0.00046   -0.00433    0.00104
 60 H     0.00025   -0.00323   -0.01273
 61 H     0.00341   -0.00712    0.00026
 62 H    -0.00009   -0.00832    0.00145
 63 H    -0.00605   -0.02452   -0.01553
 64 H     0.01265   -0.03063    0.00839
 65 O     0.00433   -0.00327    0.00365
 66 O     0.02135   -0.00530    0.01285
 67 O     0.00113   -0.01438    0.00598
 68 O    -0.00210   -0.00698    0.00088
 69 O    -0.00855   -0.00796    0.00251
 70 O    -0.00487   -0.00604    0.02502
 71 O    -0.00031   -0.01583   -0.01349
 72 O    -0.00241    0.03238    0.01104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167349    1.503508   14.201233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447748    3.721273   14.196324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733801    1.503129   14.210002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016380    3.718337   14.201880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303945    4.478714   16.302313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.292978   16.421311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731239    4.449361   16.356260    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436343    2.253098   16.326823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730279    5.932504   14.215359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015888    8.174026   14.193161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298499    5.944291   14.202818    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581518    8.177830   14.192800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584766    6.709704   16.290682    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287722    8.945011   16.298543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013311    6.710057   16.285621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280740    1.506036   14.219985    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579843    3.719594   14.192602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146263    4.479286   16.269321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577777    2.248863   16.286897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162024    5.949077   14.190921    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445169    8.174423   14.187556    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725697    8.926110   16.277635    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439291    6.699466   16.284872    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155418    8.929672   16.277612    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294699    1.230085   20.080227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203519    2.106740   19.047950    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877557    2.076568   20.839765    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037521    4.064089   19.554567    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100798    3.550994   17.834479    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808425    3.537990   20.047562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022365    4.709193   19.032903    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528148    1.251628   20.745860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363961    3.198737   19.978882    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437505    5.770526   20.821228    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692701    6.461771   20.951741    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819413    8.657902   20.063202    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000753    8.737474   19.021351    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611209    7.820122   20.432607    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967900    8.450260   18.997025    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670352    5.512592   20.233324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531132    7.066876   20.534706    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506555    2.119785   19.992455    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024851    3.965395   19.335249    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091210    8.647253   19.961258    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895250    2.144491   21.020229    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020591    6.624605   21.058827    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833404    8.677121   19.998870    ( 0.0000,  0.0000,  0.0000)
  71 O      1.321747    4.406503   19.928039    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002901    6.242936   20.829767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:29  -4.81   +inf  -266.023143    3             
iter:   2  12:51:35  -5.32  -3.51  -266.022027    3             
iter:   3  12:52:40  -6.01  -3.63  -266.021152    2             
iter:   4  12:53:45  -5.82  -3.91  -266.020827    3             
iter:   5  12:54:51  -5.94  -4.02  -266.020723    2             
iter:   6  12:55:56  -6.40  -4.43  -266.020717    2             
iter:   7  12:57:01  -6.19  -4.39  -266.020700    2             
iter:   8  12:58:06  -7.68  -4.71  -266.020676    2             

Converged after 8 iterations.

Dipole moment: (36.068480, 24.842664, -0.699593) |e|*Ang

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

Kinetic:       -618.026628
Potential:     +463.503935
External:        +0.000000
XC:            -122.136287
Entropy (-ST):   -0.550006
Local:          +10.913308
--------------------------
Free energy:   -266.295679
Extrapolated:  -266.020676

Fermi level: -2.89234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16774    0.23503
  0   295     -3.07664    0.21582
  0   296     -3.04655    0.20594
  0   297     -2.92170    0.14322

  1   294     -3.25209    0.24333
  1   295     -3.16762    0.23502
  1   296     -3.12582    0.22793
  1   297     -3.00439    0.18852



Forces in eV/Ang:
  0 Cu   -0.00333    0.00605    0.04378
  1 Cu    0.00397   -0.00383    0.04906
  2 Cu   -0.00337   -0.00347    0.04412
  3 Cu    0.00210   -0.00361    0.05091
  4 Cu   -0.00095   -0.00067   -0.00020
  5 Cu    0.00617    0.02536   -0.02013
  6 Cu   -0.00213   -0.00538   -0.01403
  7 Cu    0.00226    0.02314    0.00070
  8 Cu   -0.00164   -0.00074   -0.00017
  9 Cu   -0.00060   -0.00013    0.00109
 10 Cu   -0.00037   -0.00090    0.00078
 11 Cu   -0.00016    0.00002   -0.00021
 12 Cu   -0.00368   -0.00176    0.00213
 13 Cu   -0.00067    0.00295    0.00320
 14 Cu    0.00149    0.00054    0.00218
 15 Cu   -0.00289   -0.00102   -0.00305
 16 Cu   -0.00204    0.00340    0.05055
 17 Cu    0.00396    0.00695    0.03944
 18 Cu   -0.00083    0.00279    0.04858
 19 Cu    0.00465   -0.00167    0.04387
 20 Cu   -0.00505   -0.00195   -0.01374
 21 Cu   -0.00800    0.02402   -0.00869
 22 Cu   -0.01030    0.01781   -0.01316
 23 Cu   -0.00023   -0.00071    0.00013
 24 Cu   -0.00026    0.00033    0.00001
 25 Cu    0.00041   -0.00055   -0.00053
 26 Cu   -0.00073    0.00014    0.00001
 27 Cu   -0.00044   -0.00084   -0.00009
 28 Cu   -0.00047   -0.00019    0.00030
 29 Cu   -0.00189   -0.00129    0.00188
 30 Cu    0.00838    0.00215    0.04665
 31 Cu   -0.00415   -0.00720    0.03442
 32 Cu   -0.01900    0.03267    0.04944
 33 Cu   -0.00622    0.01914   -0.03015
 34 Cu    0.00017   -0.00078   -0.00069
 35 Cu   -0.00059   -0.00033   -0.00146
 36 Cu    0.00164   -0.00145   -0.00104
 37 Cu    0.00046   -0.00030    0.00066
 38 Cu    0.00482    0.00911    0.04204
 39 Cu   -0.00701    0.00068    0.04446
 40 Cu   -0.00830    0.01374   -0.02909
 41 Cu    0.00312   -0.01743   -0.00014
 42 Cu    0.01247    0.01820   -0.02643
 43 Cu   -0.00137   -0.00070   -0.00081
 44 Cu   -0.00039    0.00067    0.00076
 45 Cu   -0.00089   -0.00029    0.00396
 46 Cu    0.00022   -0.00181    0.00141
 47 Cu   -0.00129   -0.00042    0.00040
 48 H     0.00498   -0.01407    0.00441
 49 H     0.00923   -0.00477    0.02382
 50 H    -0.02990   -0.00238    0.00771
 51 H     0.03393   -0.01050   -0.00599
 52 H     0.02182   -0.00290   -0.01263
 53 H    -0.00545   -0.02142   -0.00301
 54 H    -0.00039   -0.00270   -0.02443
 55 H    -0.01052   -0.03185   -0.00645
 56 H     0.01164   -0.01986    0.01333
 57 H    -0.02933    0.05042    0.01285
 58 H    -0.03293   -0.01317   -0.00187
 59 H    -0.03553   -0.00466    0.00940
 60 H    -0.02665   -0.01327    0.15713
 61 H    -0.00121   -0.00878    0.00325
 62 H     0.00358   -0.00251    0.03100
 63 H     0.07669    0.15640    0.13606
 64 H    -0.08353    0.14163   -0.04924
 65 O    -0.01094    0.00385   -0.02621
 66 O    -0.03017    0.02349    0.00354
 67 O    -0.00385   -0.01441   -0.03209
 68 O     0.05688    0.02312    0.00237
 69 O     0.07400   -0.08480   -0.01621
 70 O     0.06196    0.01435   -0.17425
 71 O     0.02923    0.00528    0.00980
 72 O     0.00820   -0.35051   -0.09339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167344    1.503506   14.201233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447746    3.721273   14.196326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733801    1.503127   14.210004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016380    3.718337   14.201879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303935    4.478709   16.302319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980954    2.292985   16.421318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731242    4.449361   16.356264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436335    2.253095   16.326815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730279    5.932502   14.215359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015887    8.174027   14.193162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298500    5.944290   14.202817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581516    8.177830   14.192800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584764    6.709702   16.290682    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287721    8.945010   16.298544    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013307    6.710054   16.285626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280741    1.506034   14.219983    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579842    3.719594   14.192598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146267    4.479283   16.269319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577777    2.248863   16.286899    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162021    5.949075   14.190919    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445168    8.174424   14.187558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725695    8.926110   16.277645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439292    6.699462   16.284876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155414    8.929671   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294710    1.230052   20.080237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203542    2.106729   19.048006    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877485    2.076564   20.839782    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037600    4.064062   19.554548    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100850    3.551003   17.834479    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808413    3.537938   20.047554    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022365    4.709186   19.032844    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528122    1.251553   20.745844    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363990    3.198684   19.978912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437436    5.770645   20.821259    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692623    6.461739   20.951736    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819329    8.657891   20.063224    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000690    8.737442   19.021723    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611207    7.820102   20.432614    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967908    8.450254   18.997099    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670534    5.512965   20.233645    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530934    7.067213   20.534588    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506528    2.119795   19.992393    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024779    3.965444   19.335250    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091201    8.647219   19.961181    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895384    2.144548   21.020233    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020415    6.624402   21.058789    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833552    8.677155   19.998457    ( 0.0000,  0.0000,  0.0000)
  71 O      1.321819    4.406515   19.928061    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002919    6.242104   20.829546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:50  -4.97   +inf  -266.022900    3             
iter:   2  13:00:56  -6.09  -4.06  -266.021966    2             
iter:   3  13:02:01  -6.33  -4.22  -266.021660    2             
iter:   4  13:03:07  -5.63  -4.32  -266.021350    2             
iter:   5  13:04:12  -7.18  -4.64  -266.021332    2             
iter:   6  13:05:18  -6.92  -4.80  -266.021320    2             
iter:   7  13:06:23  -7.06  -4.75  -266.021307    2             
iter:   8  13:07:28  -7.68  -4.94  -266.021316    2             

Converged after 8 iterations.

Dipole moment: (36.056006, 24.841685, -0.699523) |e|*Ang

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

Kinetic:       -618.009450
Potential:     +463.485461
External:        +0.000000
XC:            -122.149743
Entropy (-ST):   -0.549981
Local:          +10.927407
--------------------------
Free energy:   -266.296307
Extrapolated:  -266.021316

Fermi level: -2.89244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16783    0.23503
  0   295     -3.07674    0.21583
  0   296     -3.04661    0.20593
  0   297     -2.92178    0.14320

  1   294     -3.25222    0.24334
  1   295     -3.16774    0.23502
  1   296     -3.12593    0.22793
  1   297     -3.00447    0.18851



Forces in eV/Ang:
  0 Cu   -0.00294    0.00593    0.04267
  1 Cu    0.00472   -0.00341    0.04742
  2 Cu   -0.00391   -0.00346    0.04309
  3 Cu    0.00178   -0.00314    0.04951
  4 Cu   -0.00105   -0.00052    0.00137
  5 Cu    0.00603    0.02534   -0.01877
  6 Cu   -0.00245   -0.00581   -0.01397
  7 Cu    0.00225    0.02304    0.00150
  8 Cu   -0.00085   -0.00069    0.00009
  9 Cu   -0.00016   -0.00038    0.00082
 10 Cu   -0.00072   -0.00038    0.00082
 11 Cu   -0.00085   -0.00027    0.00013
 12 Cu   -0.00312   -0.00169    0.00329
 13 Cu    0.00035    0.00271    0.00238
 14 Cu    0.00286   -0.00004    0.00151
 15 Cu   -0.00267   -0.00192   -0.00408
 16 Cu   -0.00207    0.00325    0.04813
 17 Cu    0.00366    0.00663    0.03772
 18 Cu   -0.00047    0.00310    0.04644
 19 Cu    0.00489   -0.00208    0.04216
 20 Cu   -0.00519   -0.00155   -0.01321
 21 Cu   -0.00873    0.02408   -0.00778
 22 Cu   -0.01034    0.01800   -0.01307
 23 Cu   -0.00057   -0.00027    0.00053
 24 Cu   -0.00064   -0.00012    0.00084
 25 Cu   -0.00028   -0.00026    0.00055
 26 Cu   -0.00033   -0.00017    0.00053
 27 Cu   -0.00046   -0.00061    0.00055
 28 Cu   -0.00056   -0.00013   -0.00047
 29 Cu   -0.00103   -0.00079   -0.00034
 30 Cu    0.00854    0.00215    0.04533
 31 Cu   -0.00456   -0.00703    0.03246
 32 Cu   -0.01885    0.03241    0.04986
 33 Cu   -0.00583    0.01866   -0.02941
 34 Cu   -0.00029   -0.00058    0.00006
 35 Cu   -0.00040   -0.00061    0.00000
 36 Cu   -0.00049   -0.00070    0.00091
 37 Cu   -0.00066   -0.00033    0.00150
 38 Cu    0.00449    0.00908    0.03964
 39 Cu   -0.00694    0.00038    0.04286
 40 Cu   -0.00815    0.01426   -0.02807
 41 Cu    0.00312   -0.01753    0.00142
 42 Cu    0.01323    0.01817   -0.02498
 43 Cu   -0.00040   -0.00021    0.00020
 44 Cu   -0.00047    0.00018    0.00126
 45 Cu   -0.00096   -0.00049   -0.00254
 46 Cu   -0.00059   -0.00094   -0.00024
 47 Cu   -0.00114   -0.00100   -0.00096
 48 H     0.00433   -0.01204    0.00368
 49 H     0.00800   -0.00410    0.01854
 50 H    -0.02295   -0.00251    0.00663
 51 H     0.02977   -0.01065   -0.00662
 52 H     0.02177   -0.00360   -0.01010
 53 H    -0.00417   -0.01920   -0.00438
 54 H     0.00046   -0.00452   -0.02118
 55 H    -0.00831   -0.02645   -0.00487
 56 H     0.00994   -0.01807    0.01041
 57 H    -0.02248    0.03835    0.00975
 58 H    -0.02657   -0.01170   -0.00141
 59 H    -0.02723   -0.00439    0.00890
 60 H    -0.01945   -0.01115    0.12439
 61 H    -0.00171   -0.00869    0.00293
 62 H     0.00219   -0.00352    0.02404
 63 H     0.06211    0.12226    0.10887
 64 H    -0.06512    0.10971   -0.03814
 65 O    -0.00593    0.00317   -0.02262
 66 O    -0.02859    0.01366   -0.00386
 67 O    -0.00217   -0.01312   -0.02449
 68 O     0.04724    0.01689    0.00196
 69 O     0.06085   -0.07112   -0.01298
 70 O     0.05468    0.00675   -0.13916
 71 O     0.02576    0.00120    0.00466
 72 O     0.00723   -0.29244   -0.07720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167338    1.503503   14.201232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447745    3.721271   14.196330    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733798    1.503124   14.210009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016377    3.718336   14.201880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303918    4.478700   16.302333    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980953    2.292998   16.421331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731253    4.449360   16.356271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436321    2.253087   16.326796    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730277    5.932500   14.215360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015885    8.174027   14.193164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298500    5.944287   14.202817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581513    8.177830   14.192801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584762    6.709698   16.290683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287718    8.945009   16.298544    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013299    6.710048   16.285629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280741    1.506030   14.219982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579840    3.719591   14.192595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146270    4.479277   16.269320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577776    2.248861   16.286905    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162017    5.949073   14.190918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445166    8.174426   14.187563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725691    8.926108   16.277647    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439291    6.699455   16.284879    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155408    8.929667   16.277612    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294732    1.229991   20.080257    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203585    2.106708   19.048105    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877360    2.076554   20.839813    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037750    4.064007   19.554510    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100954    3.551010   17.834467    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808392    3.537841   20.047535    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022366    4.709167   19.032734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528076    1.251416   20.745815    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364043    3.198586   19.978965    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437313    5.770853   20.821311    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692483    6.461679   20.951729    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819181    8.657870   20.063268    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000582    8.737384   19.022389    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611201    7.820061   20.432628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967922    8.450240   18.997228    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670864    5.513626   20.234222    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530582    7.067807   20.534381    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506488    2.119811   19.992277    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024637    3.965520   19.335237    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091187    8.647154   19.961048    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895629    2.144645   21.020240    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020096    6.624031   21.058721    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833829    8.677204   19.997716    ( 0.0000,  0.0000,  0.0000)
  71 O      1.321953    4.406528   19.928093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002954    6.240579   20.829142    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:12  -5.80   +inf  -266.022325    2             
iter:   2  13:10:17  -6.83  -4.17  -266.022242    2             
iter:   3  13:11:22  -7.12  -4.28  -266.022229    2             
iter:   4  13:12:27  -6.17  -4.31  -266.022102    3             
iter:   5  13:13:33  -6.94  -4.31  -266.022106    2             
iter:   6  13:14:38  -7.08  -4.63  -266.022114    2             
iter:   7  13:15:43  -8.05  -4.89  -266.022109    2             

Converged after 7 iterations.

Dipole moment: (36.034146, 24.840949, -0.698491) |e|*Ang

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

Kinetic:       -617.986481
Potential:     +463.476975
External:        +0.000000
XC:            -122.166635
Entropy (-ST):   -0.549970
Local:          +10.929018
--------------------------
Free energy:   -266.297094
Extrapolated:  -266.022109

Fermi level: -2.89144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16679    0.23503
  0   295     -3.07574    0.21582
  0   296     -3.04563    0.20593
  0   297     -2.92077    0.14320

  1   294     -3.25117    0.24333
  1   295     -3.16674    0.23502
  1   296     -3.12493    0.22793
  1   297     -3.00349    0.18852



Forces in eV/Ang:
  0 Cu   -0.00296    0.00590    0.04338
  1 Cu    0.00457   -0.00346    0.04812
  2 Cu   -0.00377   -0.00348    0.04370
  3 Cu    0.00194   -0.00321    0.05018
  4 Cu   -0.00101   -0.00052    0.00139
  5 Cu    0.00616    0.02528   -0.01870
  6 Cu   -0.00255   -0.00576   -0.01380
  7 Cu    0.00216    0.02300    0.00164
  8 Cu   -0.00089   -0.00085    0.00011
  9 Cu   -0.00004   -0.00030    0.00085
 10 Cu   -0.00054   -0.00062    0.00097
 11 Cu   -0.00081   -0.00025    0.00021
 12 Cu   -0.00303   -0.00161    0.00359
 13 Cu    0.00034    0.00251    0.00268
 14 Cu    0.00258    0.00019    0.00221
 15 Cu   -0.00268   -0.00198   -0.00330
 16 Cu   -0.00221    0.00330    0.04890
 17 Cu    0.00364    0.00668    0.03838
 18 Cu   -0.00045    0.00312    0.04720
 19 Cu    0.00477   -0.00204    0.04291
 20 Cu   -0.00529   -0.00159   -0.01313
 21 Cu   -0.00875    0.02410   -0.00770
 22 Cu   -0.01038    0.01800   -0.01296
 23 Cu   -0.00049   -0.00007    0.00059
 24 Cu   -0.00072   -0.00011    0.00110
 25 Cu   -0.00035   -0.00014    0.00062
 26 Cu   -0.00044   -0.00017    0.00068
 27 Cu   -0.00051   -0.00039    0.00117
 28 Cu   -0.00036   -0.00025   -0.00022
 29 Cu   -0.00090   -0.00063   -0.00060
 30 Cu    0.00841    0.00214    0.04598
 31 Cu   -0.00458   -0.00707    0.03323
 32 Cu   -0.01890    0.03240    0.04992
 33 Cu   -0.00578    0.01871   -0.02934
 34 Cu   -0.00042   -0.00074    0.00020
 35 Cu   -0.00052   -0.00054   -0.00008
 36 Cu   -0.00030   -0.00060    0.00200
 37 Cu   -0.00065   -0.00058    0.00224
 38 Cu    0.00461    0.00914    0.04040
 39 Cu   -0.00681    0.00043    0.04361
 40 Cu   -0.00808    0.01421   -0.02799
 41 Cu    0.00314   -0.01753    0.00144
 42 Cu    0.01329    0.01819   -0.02495
 43 Cu   -0.00042   -0.00009    0.00020
 44 Cu   -0.00026    0.00014    0.00143
 45 Cu   -0.00098   -0.00042   -0.00377
 46 Cu   -0.00067   -0.00092   -0.00011
 47 Cu   -0.00132   -0.00110   -0.00052
 48 H     0.00226   -0.00802    0.00270
 49 H     0.00524   -0.00422    0.00911
 50 H    -0.00903   -0.00344    0.00397
 51 H     0.02022   -0.01000   -0.00530
 52 H     0.02128   -0.00326   -0.00839
 53 H    -0.00074   -0.01385   -0.00521
 54 H     0.00292   -0.00665   -0.01512
 55 H    -0.00284   -0.01475   -0.00171
 56 H     0.00759   -0.01258    0.00579
 57 H    -0.00949    0.01291    0.00249
 58 H    -0.01278   -0.01230   -0.00042
 59 H    -0.01231   -0.00436    0.00637
 60 H    -0.00921   -0.00753    0.06305
 61 H    -0.00067   -0.00911    0.00240
 62 H     0.00065   -0.00593    0.01240
 63 H     0.03199    0.05573    0.05349
 64 H    -0.02963    0.04675   -0.01663
 65 O     0.00022   -0.00148   -0.01212
 66 O    -0.01576    0.00279   -0.00750
 67 O     0.00077   -0.01156   -0.01035
 68 O     0.02615    0.00356    0.00134
 69 O     0.02967   -0.04292   -0.00627
 70 O     0.02776   -0.00132   -0.06817
 71 O     0.01934   -0.00332   -0.00133
 72 O     0.00264   -0.15134   -0.03974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167329    1.503497   14.201232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447743    3.721269   14.196337    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733794    1.503119   14.210016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016372    3.718334   14.201881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303893    4.478687   16.302358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980954    2.293018   16.421351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731271    4.449360   16.356285    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436299    2.253073   16.326768    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730273    5.932498   14.215363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015880    8.174027   14.193170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298499    5.944285   14.202819    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581509    8.177829   14.192805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584758    6.709693   16.290689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287715    8.945007   16.298543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013290    6.710041   16.285630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280739    1.506025   14.219981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579836    3.719587   14.192592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146271    4.479270   16.269327    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577772    2.248858   16.286918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162012    5.949071   14.190918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445164    8.174428   14.187573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725683    8.926105   16.277637    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439288    6.699446   16.284881    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155398    8.929660   16.277609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294758    1.229909   20.080283    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203640    2.106676   19.048223    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877217    2.076534   20.839854    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037951    4.063925   19.554458    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101117    3.551011   17.834439    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808371    3.537708   20.047501    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022378    4.709129   19.032586    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528026    1.251245   20.745783    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364116    3.198454   19.979031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437172    5.771083   20.821367    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692315    6.461584   20.951720    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819008    8.657836   20.063328    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000455    8.737307   19.023193    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611193    7.819995   20.432649    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967937    8.450209   18.997385    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671265    5.514403   20.234915    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530169    7.068495   20.534141    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506452    2.119822   19.992134    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024458    3.965597   19.335198    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091177    8.647058   19.960894    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895935    2.144744   21.020251    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019711    6.623556   21.058638    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834170    8.677245   19.996826    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322137    4.406528   19.928117    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002994    6.238714   20.828650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:18:24  -5.64   +inf  -266.022567    3             
iter:   2  13:19:29  -6.97  -4.17  -266.022517    2             
iter:   3  13:20:35  -6.78  -4.26  -266.022511    2             
iter:   4  13:21:40  -6.45  -4.26  -266.022414    3             
iter:   5  13:22:45  -6.95  -4.26  -266.022357    2             
iter:   6  13:23:51  -7.05  -4.61  -266.022367    2             
iter:   7  13:24:56  -7.31  -4.79  -266.022394    2             
iter:   8  13:26:01  -8.33  -4.88  -266.022388    2             

Converged after 8 iterations.

Dipole moment: (36.007753, 24.839420, -0.697432) |e|*Ang

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

Kinetic:       -617.825646
Potential:     +463.349581
External:        +0.000000
XC:            -122.200053
Entropy (-ST):   -0.549943
Local:          +10.928701
--------------------------
Free energy:   -266.297360
Extrapolated:  -266.022388

Fermi level: -2.89031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16557    0.23502
  0   295     -3.07458    0.21582
  0   296     -3.04450    0.20594
  0   297     -2.91963    0.14320

  1   294     -3.24999    0.24333
  1   295     -3.16560    0.23502
  1   296     -3.12378    0.22793
  1   297     -3.00241    0.18855



Forces in eV/Ang:
  0 Cu   -0.00293    0.00588    0.04431
  1 Cu    0.00477   -0.00340    0.04898
  2 Cu   -0.00394   -0.00351    0.04469
  3 Cu    0.00177   -0.00312    0.05112
  4 Cu   -0.00108   -0.00050    0.00225
  5 Cu    0.00601    0.02526   -0.01793
  6 Cu   -0.00249   -0.00580   -0.01330
  7 Cu    0.00225    0.02296    0.00232
  8 Cu   -0.00076   -0.00094   -0.00061
  9 Cu    0.00005   -0.00033   -0.00000
 10 Cu   -0.00059   -0.00065    0.00048
 11 Cu   -0.00093   -0.00028   -0.00038
 12 Cu   -0.00312   -0.00113    0.00497
 13 Cu    0.00042    0.00133    0.00438
 14 Cu    0.00284    0.00090    0.00344
 15 Cu   -0.00227   -0.00298   -0.00216
 16 Cu   -0.00206    0.00329    0.04971
 17 Cu    0.00364    0.00662    0.03933
 18 Cu   -0.00045    0.00319    0.04803
 19 Cu    0.00490   -0.00210    0.04376
 20 Cu   -0.00519   -0.00155   -0.01250
 21 Cu   -0.00877    0.02414   -0.00697
 22 Cu   -0.01036    0.01805   -0.01250
 23 Cu   -0.00052    0.00015    0.00009
 24 Cu   -0.00079   -0.00024    0.00080
 25 Cu   -0.00048    0.00002    0.00008
 26 Cu   -0.00038   -0.00025    0.00015
 27 Cu   -0.00073    0.00005    0.00283
 28 Cu   -0.00111   -0.00049    0.00203
 29 Cu   -0.00118    0.00007    0.00172
 30 Cu    0.00856    0.00212    0.04694
 31 Cu   -0.00461   -0.00703    0.03416
 32 Cu   -0.01885    0.03229    0.05044
 33 Cu   -0.00577    0.01867   -0.02873
 34 Cu   -0.00048   -0.00081   -0.00037
 35 Cu   -0.00048   -0.00057   -0.00072
 36 Cu   -0.00055   -0.00018    0.00275
 37 Cu   -0.00105   -0.00102    0.00342
 38 Cu    0.00446    0.00915    0.04124
 39 Cu   -0.00694    0.00037    0.04447
 40 Cu   -0.00816    0.01429   -0.02727
 41 Cu    0.00311   -0.01758    0.00223
 42 Cu    0.01328    0.01819   -0.02412
 43 Cu   -0.00027    0.00012   -0.00038
 44 Cu   -0.00026    0.00003    0.00105
 45 Cu   -0.00079   -0.00083   -0.00092
 46 Cu   -0.00015   -0.00003    0.00190
 47 Cu   -0.00075   -0.00147    0.00145
 48 H    -0.00029   -0.00320    0.00152
 49 H     0.00172   -0.00442   -0.00202
 50 H     0.00783   -0.00437    0.00062
 51 H     0.00796   -0.00877   -0.00299
 52 H     0.02090   -0.00309   -0.00600
 53 H     0.00308   -0.00758   -0.00577
 54 H     0.00566   -0.00868   -0.00796
 55 H     0.00384   -0.00091    0.00169
 56 H     0.00493   -0.00536    0.00047
 57 H     0.00594   -0.01762   -0.00621
 58 H     0.00429   -0.01390    0.00063
 59 H     0.00694   -0.00431    0.00244
 60 H     0.00274   -0.00319   -0.01024
 61 H     0.00091   -0.00976    0.00160
 62 H    -0.00095   -0.00880   -0.00108
 63 H    -0.00494   -0.02604   -0.01439
 64 H     0.01223   -0.02887    0.00818
 65 O     0.00676   -0.00566    0.00051
 66 O     0.00091   -0.00915   -0.00949
 67 O     0.00355   -0.00962    0.00470
 68 O     0.00239   -0.00934    0.00035
 69 O    -0.00530   -0.01124    0.00130
 70 O    -0.00325   -0.00950    0.01357
 71 O     0.01095   -0.00823   -0.00815
 72 O    -0.00075    0.00922    0.00551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167318    1.503487   14.201229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447741    3.721266   14.196343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733787    1.503112   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016364    3.718331   14.201880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303857    4.478670   16.302400    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293042   16.421387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731299    4.449363   16.356311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436270    2.253049   16.326733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730268    5.932497   14.215365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015873    8.174026   14.193178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298496    5.944283   14.202822    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581504    8.177827   14.192809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584752    6.709688   16.290705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287707    8.945004   16.298551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013277    6.710035   16.285638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280736    1.506016   14.219978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579830    3.719582   14.192587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146270    4.479263   16.269345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577764    2.248850   16.286943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162006    5.949069   14.190916    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445160    8.174430   14.187586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725674    8.926099   16.277625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439284    6.699438   16.284891    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155386    8.929647   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294781    1.229822   20.080313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203697    2.106629   19.048322    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877121    2.076498   20.839893    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038164    4.063815   19.554398    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101350    3.551001   17.834392    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808364    3.537557   20.047446    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022411    4.709059   19.032420    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527996    1.251087   20.745762    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364201    3.198313   19.979092    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437070    5.771217   20.821392    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692182    6.461442   20.951715    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818881    8.657788   20.063391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000352    8.737225   19.023876    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611190    7.819896   20.432673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967946    8.450144   18.997522    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671606    5.514996   20.235480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529848    7.068995   20.533958    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506448    2.119808   19.992007    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024301    3.965627   19.335123    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091183    8.646932   19.960775    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896220    2.144795   21.020261    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019387    6.623083   21.058570    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834463    8.677242   19.996081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322348    4.406495   19.928105    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003026    6.237072   20.828229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:45  -5.61   +inf  -266.022383    3             
iter:   2  13:28:50  -6.03  -3.87  -266.022316    3             
iter:   3  13:29:55  -6.67  -4.01  -266.022088    2             
iter:   4  13:31:01  -6.82  -4.31  -266.022085    2             
iter:   5  13:32:06  -6.67  -4.45  -266.022038    2             
iter:   6  13:33:11  -7.36  -4.79  -266.022023    2             
iter:   7  13:34:16  -7.05  -4.89  -266.022026    2             
iter:   8  13:35:21  -8.68  -5.12  -266.022024    2             

Converged after 8 iterations.

Dipole moment: (35.986015, 24.838095, -0.695358) |e|*Ang

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

Kinetic:       -617.691255
Potential:     +463.244429
External:        +0.000000
XC:            -122.227876
Entropy (-ST):   -0.549978
Local:          +10.927667
--------------------------
Free energy:   -266.297013
Extrapolated:  -266.022024

Fermi level: -2.88898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16429    0.23502
  0   295     -3.07326    0.21582
  0   296     -3.04322    0.20595
  0   297     -2.91834    0.14322

  1   294     -3.24865    0.24333
  1   295     -3.16427    0.23502
  1   296     -3.12245    0.22793
  1   297     -3.00107    0.18854



Forces in eV/Ang:
  0 Cu   -0.00308    0.00583    0.04380
  1 Cu    0.00420   -0.00363    0.04870
  2 Cu   -0.00346   -0.00355    0.04420
  3 Cu    0.00220   -0.00341    0.05068
  4 Cu   -0.00098   -0.00057    0.00060
  5 Cu    0.00630    0.02515   -0.01935
  6 Cu   -0.00253   -0.00565   -0.01399
  7 Cu    0.00205    0.02291    0.00110
  8 Cu   -0.00115   -0.00099   -0.00127
  9 Cu   -0.00031   -0.00011   -0.00065
 10 Cu   -0.00030   -0.00108   -0.00016
 11 Cu   -0.00032   -0.00009   -0.00129
 12 Cu   -0.00326   -0.00105    0.00306
 13 Cu   -0.00016    0.00131    0.00301
 14 Cu    0.00248    0.00114    0.00179
 15 Cu   -0.00201   -0.00298   -0.00307
 16 Cu   -0.00241    0.00342    0.04973
 17 Cu    0.00369    0.00683    0.03909
 18 Cu   -0.00050    0.00312    0.04792
 19 Cu    0.00452   -0.00190    0.04347
 20 Cu   -0.00542   -0.00171   -0.01347
 21 Cu   -0.00866    0.02421   -0.00827
 22 Cu   -0.01037    0.01802   -0.01307
 23 Cu   -0.00034    0.00014   -0.00059
 24 Cu   -0.00068   -0.00002    0.00011
 25 Cu   -0.00022   -0.00019   -0.00066
 26 Cu   -0.00057   -0.00013   -0.00068
 27 Cu   -0.00092    0.00017    0.00117
 28 Cu   -0.00126   -0.00068    0.00048
 29 Cu   -0.00146    0.00039    0.00041
 30 Cu    0.00822    0.00206    0.04652
 31 Cu   -0.00447   -0.00720    0.03392
 32 Cu   -0.01895    0.03240    0.04964
 33 Cu   -0.00584    0.01885   -0.02967
 34 Cu   -0.00036   -0.00086   -0.00100
 35 Cu   -0.00074   -0.00037   -0.00165
 36 Cu   -0.00007   -0.00028    0.00095
 37 Cu   -0.00076   -0.00129    0.00129
 38 Cu    0.00486    0.00924    0.04128
 39 Cu   -0.00662    0.00057    0.04423
 40 Cu   -0.00794    0.01407   -0.02844
 41 Cu    0.00312   -0.01750    0.00071
 42 Cu    0.01317    0.01833   -0.02563
 43 Cu   -0.00066   -0.00010   -0.00133
 44 Cu   -0.00017    0.00019    0.00022
 45 Cu   -0.00072   -0.00097   -0.00212
 46 Cu    0.00033    0.00011    0.00068
 47 Cu   -0.00066   -0.00141    0.00017
 48 H    -0.00208    0.00035    0.00049
 49 H    -0.00115   -0.00469   -0.01162
 50 H     0.02224   -0.00540   -0.00221
 51 H    -0.00466   -0.00755   -0.00090
 52 H     0.02025   -0.00267   -0.00562
 53 H     0.00710   -0.00129   -0.00643
 54 H     0.00841   -0.01072   -0.00121
 55 H     0.00943    0.01033    0.00454
 56 H     0.00257    0.00087   -0.00433
 57 H     0.01906   -0.04376   -0.01369
 58 H     0.01831   -0.01534    0.00151
 59 H     0.02200   -0.00438   -0.00074
 60 H     0.01293    0.00048   -0.07343
 61 H     0.00235   -0.01021    0.00089
 62 H    -0.00228   -0.01120   -0.01229
 63 H    -0.03683   -0.09586   -0.07289
 64 H     0.04655   -0.09099    0.02853
 65 O     0.01228   -0.00919    0.01163
 66 O     0.01679   -0.01867   -0.00420
 67 O     0.00580   -0.00812    0.01830
 68 O    -0.01889   -0.02043   -0.00042
 69 O    -0.03591    0.01678    0.00799
 70 O    -0.03056   -0.01657    0.08524
 71 O     0.00317   -0.01321   -0.01424
 72 O    -0.00235    0.14953    0.04641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167317    1.503486   14.201229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447741    3.721266   14.196343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733787    1.503112   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016363    3.718331   14.201879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303855    4.478670   16.302402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293042   16.421389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731300    4.449364   16.356312    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436269    2.253047   16.326732    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730268    5.932497   14.215365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015873    8.174026   14.193179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298496    5.944283   14.202821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581504    8.177827   14.192809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584752    6.709688   16.290706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287706    8.945003   16.298551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013276    6.710035   16.285639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280736    1.506016   14.219978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579830    3.719581   14.192586    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146270    4.479263   16.269346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577764    2.248850   16.286944    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162006    5.949069   14.190915    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445160    8.174430   14.187586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725673    8.926099   16.277623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439285    6.699438   16.284892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155386    8.929646   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294780    1.229823   20.080313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203697    2.106626   19.048315    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877134    2.076495   20.839892    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038161    4.063810   19.554397    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101362    3.551001   17.834391    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808368    3.537557   20.047442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022416    4.709053   19.032419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528001    1.251093   20.745764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364203    3.198313   19.979089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437081    5.771191   20.821383    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692193    6.461433   20.951716    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818894    8.657786   20.063391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000359    8.737225   19.023832    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611192    7.819890   20.432674    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967945    8.450138   18.997515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671585    5.514939   20.235436    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529876    7.068941   20.533975    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506455    2.119802   19.992014    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024311    3.965615   19.335120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091186    8.646928   19.960785    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896208    2.144783   21.020261    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019408    6.623093   21.058575    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834445    8.677232   19.996132    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322350    4.406487   19.928096    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003024    6.237161   20.828256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:05  -5.84   +inf  -266.022285    2             
iter:   2  13:38:10  -6.93  -4.54  -266.022146    2             
iter:   3  13:39:15  -7.33  -4.64  -266.022115    2             
iter:   4  13:40:20  -6.59  -4.91  -266.022068    2             
iter:   5  13:41:26  -8.23  -5.36  -266.022068    2             

Converged after 5 iterations.

Dipole moment: (35.987547, 24.838045, -0.695182) |e|*Ang

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

Kinetic:       -617.735977
Potential:     +463.287675
External:        +0.000000
XC:            -122.220933
Entropy (-ST):   -0.549971
Local:          +10.922154
--------------------------
Free energy:   -266.297053
Extrapolated:  -266.022068

Fermi level: -2.88891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16420    0.23502
  0   295     -3.07319    0.21582
  0   296     -3.04314    0.20595
  0   297     -2.91827    0.14322

  1   294     -3.24859    0.24333
  1   295     -3.16419    0.23502
  1   296     -3.12238    0.22793
  1   297     -3.00100    0.18854



Forces in eV/Ang:
  0 Cu   -0.00295    0.00588    0.04312
  1 Cu    0.00471   -0.00341    0.04784
  2 Cu   -0.00391   -0.00349    0.04352
  3 Cu    0.00180   -0.00313    0.04993
  4 Cu   -0.00107   -0.00049    0.00168
  5 Cu    0.00605    0.02529   -0.01852
  6 Cu   -0.00247   -0.00577   -0.01376
  7 Cu    0.00224    0.02300    0.00175
  8 Cu   -0.00093   -0.00069   -0.00060
  9 Cu   -0.00019   -0.00027    0.00020
 10 Cu   -0.00060   -0.00039    0.00012
 11 Cu   -0.00073   -0.00026   -0.00047
 12 Cu   -0.00277   -0.00137    0.00327
 13 Cu    0.00029    0.00182    0.00284
 14 Cu    0.00253    0.00066    0.00122
 15 Cu   -0.00241   -0.00240   -0.00383
 16 Cu   -0.00208    0.00328    0.04862
 17 Cu    0.00364    0.00662    0.03822
 18 Cu   -0.00045    0.00313    0.04694
 19 Cu    0.00488   -0.00209    0.04259
 20 Cu   -0.00522   -0.00159   -0.01298
 21 Cu   -0.00873    0.02412   -0.00753
 22 Cu   -0.01034    0.01802   -0.01288
 23 Cu   -0.00060   -0.00015   -0.00017
 24 Cu   -0.00060   -0.00019    0.00014
 25 Cu   -0.00026   -0.00027    0.00004
 26 Cu   -0.00033   -0.00026   -0.00012
 27 Cu   -0.00060   -0.00049    0.00084
 28 Cu   -0.00085   -0.00021    0.00053
 29 Cu   -0.00107   -0.00037    0.00067
 30 Cu    0.00854    0.00211    0.04580
 31 Cu   -0.00458   -0.00703    0.03298
 32 Cu   -0.01889    0.03237    0.05000
 33 Cu   -0.00581    0.01872   -0.02914
 34 Cu   -0.00030   -0.00055   -0.00047
 35 Cu   -0.00046   -0.00051   -0.00040
 36 Cu   -0.00064   -0.00056    0.00024
 37 Cu   -0.00076   -0.00054    0.00121
 38 Cu    0.00448    0.00913    0.04015
 39 Cu   -0.00692    0.00038    0.04334
 40 Cu   -0.00813    0.01421   -0.02779
 41 Cu    0.00311   -0.01758    0.00165
 42 Cu    0.01322    0.01818   -0.02468
 43 Cu   -0.00040   -0.00017   -0.00034
 44 Cu   -0.00051    0.00004    0.00047
 45 Cu   -0.00090   -0.00061   -0.00100
 46 Cu   -0.00040   -0.00046    0.00055
 47 Cu   -0.00092   -0.00116   -0.00000
 48 H    -0.00211    0.00039    0.00063
 49 H    -0.00114   -0.00470   -0.01110
 50 H     0.02151   -0.00534   -0.00226
 51 H    -0.00467   -0.00722   -0.00035
 52 H     0.02038   -0.00294   -0.00570
 53 H     0.00694   -0.00118   -0.00597
 54 H     0.00816   -0.01016   -0.00136
 55 H     0.00931    0.01018    0.00449
 56 H     0.00274    0.00126   -0.00400
 57 H     0.01820   -0.04264   -0.01347
 58 H     0.01786   -0.01549    0.00149
 59 H     0.02109   -0.00438   -0.00061
 60 H     0.01165    0.00033   -0.06984
 61 H     0.00263   -0.01005    0.00090
 62 H    -0.00205   -0.01098   -0.01143
 63 H    -0.03570   -0.09186   -0.07035
 64 H     0.04510   -0.08788    0.02794
 65 O     0.01145   -0.00942    0.01257
 66 O     0.01955   -0.01672   -0.00168
 67 O     0.00563   -0.00820    0.01812
 68 O    -0.01938   -0.02014   -0.00058
 69 O    -0.03684    0.01700    0.00791
 70 O    -0.03375   -0.01475    0.08638
 71 O     0.00265   -0.01236   -0.01341
 72 O    -0.00327    0.15570    0.04753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167316    1.503485   14.201228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447741    3.721265   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733787    1.503111   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016363    3.718331   14.201878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303851    4.478668   16.302406    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293044   16.421392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731303    4.449365   16.356313    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436266    2.253044   16.326727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730267    5.932497   14.215364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015872    8.174025   14.193179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298496    5.944283   14.202821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581504    8.177827   14.192808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584751    6.709688   16.290707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287705    8.945003   16.298552    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013274    6.710035   16.285639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280736    1.506015   14.219977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579829    3.719581   14.192585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146270    4.479263   16.269346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577763    2.248849   16.286946    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162005    5.949069   14.190914    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445160    8.174430   14.187586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725672    8.926098   16.277622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439285    6.699437   16.284892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155385    8.929645   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294777    1.229823   20.080314    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203696    2.106621   19.048301    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877160    2.076489   20.839889    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038155    4.063801   19.554395    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101386    3.551001   17.834391    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808377    3.537555   20.047435    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022426    4.709040   19.032417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528012    1.251106   20.745770    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364207    3.198313   19.979084    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437103    5.771140   20.821367    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692214    6.461414   20.951718    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818919    8.657780   20.063390    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000374    8.737225   19.023747    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611195    7.819878   20.432675    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967942    8.450125   18.997501    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671542    5.514829   20.235351    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529930    7.068836   20.534008    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506469    2.119791   19.992028    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024333    3.965593   19.335115    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091193    8.646918   19.960807    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896185    2.144759   21.020260    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019452    6.623113   21.058584    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834407    8.677214   19.996234    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322354    4.406472   19.928080    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003021    6.237342   20.828312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:09  -7.44   +inf  -266.022140    2             
iter:   2  13:44:15  -7.79  -4.77  -266.022151    2             
iter:   3  13:45:20  -8.46  -4.92  -266.022143    2             

Converged after 3 iterations.

Dipole moment: (35.990505, 24.837624, -0.695097) |e|*Ang

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

Kinetic:       -617.717428
Potential:     +463.269952
External:        +0.000000
XC:            -122.220282
Entropy (-ST):   -0.549985
Local:          +10.920608
--------------------------
Free energy:   -266.297135
Extrapolated:  -266.022143

Fermi level: -2.88893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16422    0.23502
  0   295     -3.07322    0.21583
  0   296     -3.04316    0.20595
  0   297     -2.91827    0.14321

  1   294     -3.24862    0.24333
  1   295     -3.16420    0.23502
  1   296     -3.12240    0.22793
  1   297     -3.00100    0.18853



Forces in eV/Ang:
  0 Cu   -0.00294    0.00571    0.04304
  1 Cu    0.00450   -0.00366    0.04777
  2 Cu   -0.00371   -0.00364    0.04350
  3 Cu    0.00202   -0.00340    0.04985
  4 Cu   -0.00099   -0.00066    0.00093
  5 Cu    0.00625    0.02494   -0.01909
  6 Cu   -0.00262   -0.00592   -0.01433
  7 Cu    0.00210    0.02266    0.00122
  8 Cu   -0.00079   -0.00125   -0.00092
  9 Cu    0.00002   -0.00025   -0.00038
 10 Cu   -0.00042   -0.00111   -0.00001
 11 Cu   -0.00072   -0.00022   -0.00097
 12 Cu   -0.00303   -0.00105    0.00270
 13 Cu   -0.00000    0.00152    0.00235
 14 Cu    0.00268    0.00065    0.00080
 15 Cu   -0.00204   -0.00282   -0.00397
 16 Cu   -0.00228    0.00345    0.04860
 17 Cu    0.00363    0.00685    0.03820
 18 Cu   -0.00043    0.00328    0.04681
 19 Cu    0.00468   -0.00184    0.04254
 20 Cu   -0.00546   -0.00146   -0.01343
 21 Cu   -0.00883    0.02447   -0.00816
 22 Cu   -0.01041    0.01832   -0.01339
 23 Cu   -0.00040    0.00050   -0.00028
 24 Cu   -0.00077   -0.00020    0.00026
 25 Cu   -0.00055    0.00028   -0.00018
 26 Cu   -0.00050   -0.00027   -0.00030
 27 Cu   -0.00078    0.00015    0.00050
 28 Cu   -0.00103   -0.00065   -0.00005
 29 Cu   -0.00107    0.00032   -0.00033
 30 Cu    0.00832    0.00195    0.04576
 31 Cu   -0.00459   -0.00728    0.03292
 32 Cu   -0.01895    0.03208    0.04953
 33 Cu   -0.00574    0.01857   -0.02977
 34 Cu   -0.00060   -0.00111   -0.00065
 35 Cu   -0.00068   -0.00048   -0.00100
 36 Cu   -0.00053   -0.00021    0.00004
 37 Cu   -0.00085   -0.00118    0.00087
 38 Cu    0.00467    0.00929    0.04008
 39 Cu   -0.00671    0.00062    0.04327
 40 Cu   -0.00797    0.01435   -0.02831
 41 Cu    0.00318   -0.01739    0.00110
 42 Cu    0.01339    0.01853   -0.02541
 43 Cu   -0.00029    0.00042   -0.00074
 44 Cu   -0.00016    0.00005    0.00042
 45 Cu   -0.00074   -0.00097   -0.00243
 46 Cu   -0.00020    0.00009   -0.00023
 47 Cu   -0.00088   -0.00149   -0.00044
 48 H    -0.00176   -0.00024    0.00084
 49 H    -0.00064   -0.00488   -0.00989
 50 H     0.01981   -0.00562   -0.00187
 51 H    -0.00392   -0.00753   -0.00068
 52 H     0.02040   -0.00304   -0.00617
 53 H     0.00690   -0.00160   -0.00601
 54 H     0.00809   -0.01016   -0.00190
 55 H     0.00853    0.00845    0.00429
 56 H     0.00283    0.00050   -0.00379
 57 H     0.01646   -0.03949   -0.01260
 58 H     0.01582   -0.01502    0.00151
 59 H     0.01861   -0.00455    0.00029
 60 H     0.01025   -0.00025   -0.06205
 61 H     0.00245   -0.00995    0.00112
 62 H    -0.00190   -0.01077   -0.00998
 63 H    -0.03191   -0.08248   -0.06321
 64 H     0.04082   -0.07922    0.02582
 65 O     0.01161   -0.00961    0.01204
 66 O     0.01869   -0.01640   -0.00114
 67 O     0.00517   -0.00875    0.01780
 68 O    -0.01888   -0.02069   -0.00026
 69 O    -0.03622    0.01616    0.00776
 70 O    -0.03301   -0.01467    0.08360
 71 O     0.00353   -0.01275   -0.01358
 72 O    -0.00362    0.15183    0.04582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167314    1.503484   14.201226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447741    3.721265   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733786    1.503109   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016362    3.718331   14.201877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303846    4.478666   16.302412    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293047   16.421397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731308    4.449366   16.356315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436262    2.253039   16.326720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730266    5.932498   14.215364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015871    8.174025   14.193179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298495    5.944283   14.202820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581503    8.177827   14.192808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584749    6.709688   16.290708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287703    8.945002   16.298553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013272    6.710035   16.285640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280735    1.506013   14.219976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579828    3.719580   14.192583    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146269    4.479262   16.269347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577761    2.248847   16.286948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162004    5.949069   14.190913    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445159    8.174430   14.187587    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725671    8.926096   16.277619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439284    6.699437   16.284893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155383    8.929642   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294774    1.229823   20.080315    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203694    2.106612   19.048282    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877197    2.076480   20.839885    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038147    4.063787   19.554393    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101422    3.551001   17.834390    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808390    3.537552   20.047424    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022441    4.709022   19.032414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528028    1.251123   20.745777    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364212    3.198313   19.979076    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437135    5.771065   20.821344    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692245    6.461387   20.951721    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818956    8.657772   20.063390    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000394    8.737226   19.023627    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611199    7.819860   20.432676    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967939    8.450105   18.997481    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671481    5.514670   20.235229    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530008    7.068684   20.534056    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506490    2.119774   19.992050    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024365    3.965560   19.335109    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091203    8.646903   19.960839    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896151    2.144723   21.020258    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019516    6.623142   21.058598    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834349    8.677187   19.996385    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322360    4.406449   19.928055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003015    6.237614   20.828395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:17  -6.62   +inf  -266.022406    2             
iter:   2  13:51:22  -6.47  -4.19  -266.022309    2             
iter:   3  13:52:27  -7.27  -4.33  -266.022262    2             
iter:   4  13:53:33  -7.84  -4.93  -266.022252    2             

Converged after 4 iterations.

Dipole moment: (35.995178, 24.837425, -0.695824) |e|*Ang

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

Kinetic:       -617.790451
Potential:     +463.333570
External:        +0.000000
XC:            -122.210341
Entropy (-ST):   -0.549970
Local:          +10.919955
--------------------------
Free energy:   -266.297237
Extrapolated:  -266.022252

Fermi level: -2.88931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16465    0.23503
  0   295     -3.07360    0.21582
  0   296     -3.04352    0.20594
  0   297     -2.91864    0.14320

  1   294     -3.24900    0.24333
  1   295     -3.16461    0.23502
  1   296     -3.12280    0.22793
  1   297     -3.00141    0.18854



Forces in eV/Ang:
  0 Cu   -0.00291    0.00569    0.04326
  1 Cu    0.00464   -0.00367    0.04790
  2 Cu   -0.00384   -0.00368    0.04364
  3 Cu    0.00193   -0.00342    0.04999
  4 Cu   -0.00101   -0.00069    0.00186
  5 Cu    0.00620    0.02486   -0.01827
  6 Cu   -0.00265   -0.00598   -0.01356
  7 Cu    0.00215    0.02258    0.00199
  8 Cu   -0.00087   -0.00117   -0.00022
  9 Cu   -0.00004   -0.00025    0.00058
 10 Cu   -0.00056   -0.00078    0.00049
 11 Cu   -0.00083   -0.00024   -0.00005
 12 Cu   -0.00282   -0.00107    0.00418
 13 Cu    0.00030    0.00133    0.00372
 14 Cu    0.00249    0.00102    0.00212
 15 Cu   -0.00231   -0.00276   -0.00294
 16 Cu   -0.00219    0.00348    0.04866
 17 Cu    0.00360    0.00691    0.03830
 18 Cu   -0.00041    0.00334    0.04699
 19 Cu    0.00481   -0.00181    0.04273
 20 Cu   -0.00535   -0.00138   -0.01274
 21 Cu   -0.00883    0.02453   -0.00736
 22 Cu   -0.01040    0.01844   -0.01270
 23 Cu   -0.00055    0.00024    0.00018
 24 Cu   -0.00065   -0.00024    0.00049
 25 Cu   -0.00035    0.00015    0.00037
 26 Cu   -0.00038   -0.00028    0.00025
 27 Cu   -0.00066   -0.00024    0.00180
 28 Cu   -0.00106   -0.00041    0.00151
 29 Cu   -0.00119   -0.00006    0.00173
 30 Cu    0.00843    0.00194    0.04592
 31 Cu   -0.00463   -0.00730    0.03302
 32 Cu   -0.01895    0.03193    0.05023
 33 Cu   -0.00570    0.01852   -0.02895
 34 Cu   -0.00039   -0.00104   -0.00009
 35 Cu   -0.00048   -0.00050   -0.00001
 36 Cu   -0.00056   -0.00030    0.00125
 37 Cu   -0.00085   -0.00081    0.00222
 38 Cu    0.00456    0.00933    0.04017
 39 Cu   -0.00680    0.00067    0.04345
 40 Cu   -0.00805    0.01443   -0.02754
 41 Cu    0.00315   -0.01739    0.00183
 42 Cu    0.01337    0.01858   -0.02450
 43 Cu   -0.00035    0.00030    0.00002
 44 Cu   -0.00040   -0.00000    0.00086
 45 Cu   -0.00083   -0.00082    0.00014
 46 Cu   -0.00019   -0.00017    0.00155
 47 Cu   -0.00077   -0.00136    0.00099
 48 H    -0.00125   -0.00116    0.00103
 49 H    -0.00012   -0.00482   -0.00802
 50 H     0.01708   -0.00536   -0.00143
 51 H    -0.00247   -0.00761   -0.00084
 52 H     0.02052   -0.00303   -0.00597
 53 H     0.00644   -0.00235   -0.00587
 54 H     0.00775   -0.00982   -0.00283
 55 H     0.00746    0.00613    0.00359
 56 H     0.00325   -0.00024   -0.00311
 57 H     0.01383   -0.03453   -0.01121
 58 H     0.01308   -0.01512    0.00128
 59 H     0.01562   -0.00458    0.00076
 60 H     0.00811   -0.00098   -0.04971
 61 H     0.00236   -0.00985    0.00114
 62 H    -0.00155   -0.01033   -0.00758
 63 H    -0.02568   -0.06890   -0.05179
 64 H     0.03399   -0.06715    0.02173
 65 O     0.00997   -0.00815    0.00990
 66 O     0.01787   -0.01517   -0.00290
 67 O     0.00450   -0.00897    0.01468
 68 O    -0.01482   -0.01701   -0.00027
 69 O    -0.02979    0.01047    0.00637
 70 O    -0.02775   -0.01258    0.06961
 71 O     0.00382   -0.01195   -0.01291
 72 O    -0.00320    0.12404    0.03806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167312    1.503481   14.201224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447740    3.721264   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733785    1.503107   14.210024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016360    3.718330   14.201875    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303838    4.478663   16.302420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293050   16.421404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731314    4.449367   16.356318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436256    2.253032   16.326711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730265    5.932498   14.215363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015869    8.174025   14.193180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298494    5.944283   14.202820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581502    8.177826   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584748    6.709687   16.290711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287700    8.945001   16.298554    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013269    6.710035   16.285642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280734    1.506011   14.219974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579827    3.719579   14.192582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146268    4.479261   16.269349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577759    2.248844   16.286951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162003    5.949069   14.190912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445158    8.174431   14.187588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725669    8.926095   16.277616    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439284    6.699437   16.284895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155381    8.929639   16.277613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294769    1.229823   20.080317    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203693    2.106601   19.048258    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877244    2.076467   20.839880    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038138    4.063768   19.554389    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101471    3.551001   17.834389    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808406    3.537548   20.047409    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022461    4.708997   19.032409    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528048    1.251144   20.745786    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364219    3.198312   19.979066    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437175    5.770970   20.821313    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692283    6.461350   20.951724    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819001    8.657762   20.063390    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000419    8.737225   19.023478    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611205    7.819837   20.432679    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967934    8.450080   18.997457    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671405    5.514473   20.235077    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530105    7.068494   20.534117    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506516    2.119753   19.992077    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024409    3.965518   19.335100    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091216    8.646883   19.960880    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896108    2.144678   21.020257    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019599    6.623177   21.058616    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834275    8.677153   19.996578    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322369    4.406418   19.928022    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003006    6.237958   20.828501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:21  -6.17   +inf  -266.022713    2             
iter:   2  13:57:26  -5.85  -3.90  -266.022686    2             
iter:   3  13:58:31  -6.70  -4.01  -266.022343    2             
iter:   4  13:59:36  -7.70  -4.83  -266.022341    2             

Converged after 4 iterations.

Dipole moment: (36.001028, 24.837191, -0.695483) |e|*Ang

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

Kinetic:       -617.755868
Potential:     +463.299060
External:        +0.000000
XC:            -122.209816
Entropy (-ST):   -0.549992
Local:          +10.919279
--------------------------
Free energy:   -266.297337
Extrapolated:  -266.022341

Fermi level: -2.88938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16471    0.23503
  0   295     -3.07368    0.21583
  0   296     -3.04360    0.20595
  0   297     -2.91872    0.14321

  1   294     -3.24908    0.24333
  1   295     -3.16467    0.23502
  1   296     -3.12286    0.22793
  1   297     -3.00143    0.18852



Forces in eV/Ang:
  0 Cu   -0.00298    0.00568    0.04262
  1 Cu    0.00459   -0.00375    0.04727
  2 Cu   -0.00377   -0.00369    0.04306
  3 Cu    0.00191   -0.00350    0.04935
  4 Cu   -0.00104   -0.00070    0.00069
  5 Cu    0.00615    0.02486   -0.01941
  6 Cu   -0.00250   -0.00596   -0.01460
  7 Cu    0.00216    0.02256    0.00091
  8 Cu   -0.00083   -0.00131   -0.00074
  9 Cu   -0.00008   -0.00023   -0.00014
 10 Cu   -0.00045   -0.00108    0.00013
 11 Cu   -0.00066   -0.00022   -0.00078
 12 Cu   -0.00288   -0.00100    0.00294
 13 Cu    0.00000    0.00145    0.00267
 14 Cu    0.00257    0.00056    0.00105
 15 Cu   -0.00208   -0.00280   -0.00371
 16 Cu   -0.00217    0.00347    0.04812
 17 Cu    0.00365    0.00694    0.03773
 18 Cu   -0.00046    0.00332    0.04636
 19 Cu    0.00476   -0.00176    0.04210
 20 Cu   -0.00536   -0.00141   -0.01376
 21 Cu   -0.00876    0.02454   -0.00844
 22 Cu   -0.01037    0.01841   -0.01368
 23 Cu   -0.00046    0.00050   -0.00013
 24 Cu   -0.00071   -0.00022    0.00040
 25 Cu   -0.00046    0.00030    0.00001
 26 Cu   -0.00047   -0.00027   -0.00005
 27 Cu   -0.00074    0.00017    0.00067
 28 Cu   -0.00095   -0.00065    0.00021
 29 Cu   -0.00101    0.00034   -0.00001
 30 Cu    0.00844    0.00191    0.04531
 31 Cu   -0.00455   -0.00735    0.03243
 32 Cu   -0.01891    0.03207    0.04923
 33 Cu   -0.00582    0.01854   -0.03001
 34 Cu   -0.00053   -0.00117   -0.00047
 35 Cu   -0.00064   -0.00047   -0.00076
 36 Cu   -0.00057   -0.00021    0.00019
 37 Cu   -0.00081   -0.00121    0.00110
 38 Cu    0.00459    0.00931    0.03961
 39 Cu   -0.00681    0.00072    0.04285
 40 Cu   -0.00803    0.01440   -0.02866
 41 Cu    0.00314   -0.01736    0.00088
 42 Cu    0.01326    0.01861   -0.02566
 43 Cu   -0.00032    0.00049   -0.00053
 44 Cu   -0.00024    0.00002    0.00057
 45 Cu   -0.00074   -0.00096   -0.00182
 46 Cu   -0.00029    0.00009    0.00004
 47 Cu   -0.00095   -0.00149   -0.00015
 48 H    -0.00059   -0.00235    0.00133
 49 H     0.00069   -0.00493   -0.00577
 50 H     0.01385   -0.00546   -0.00076
 51 H    -0.00099   -0.00788   -0.00123
 52 H     0.02057   -0.00317   -0.00682
 53 H     0.00619   -0.00307   -0.00583
 54 H     0.00751   -0.00963   -0.00378
 55 H     0.00607    0.00301    0.00298
 56 H     0.00360   -0.00149   -0.00238
 57 H     0.01069   -0.02855   -0.00953
 58 H     0.00937   -0.01468    0.00113
 59 H     0.01107   -0.00472    0.00188
 60 H     0.00563   -0.00192   -0.03514
 61 H     0.00205   -0.00970    0.00137
 62 H    -0.00124   -0.00983   -0.00491
 63 H    -0.01827   -0.05184   -0.03800
 64 H     0.02547   -0.05119    0.01697
 65 O     0.00887   -0.00777    0.00826
 66 O     0.01607   -0.01293    0.00001
 67 O     0.00382   -0.00973    0.01258
 68 O    -0.01127   -0.01555    0.00015
 69 O    -0.02454    0.00575    0.00530
 70 O    -0.02285   -0.01126    0.05686
 71 O     0.00509   -0.01168   -0.01194
 72 O    -0.00317    0.09947    0.03062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167309    1.503477   14.201222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447740    3.721264   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733783    1.503104   14.210025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016358    3.718329   14.201874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303829    4.478659   16.302430    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293055   16.421413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731322    4.449369   16.356322    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436249    2.253023   16.326700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730263    5.932499   14.215362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015867    8.174024   14.193181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298493    5.944283   14.202820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581500    8.177825   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584745    6.709687   16.290714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287697    8.944999   16.298556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013265    6.710036   16.285643    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280733    1.506008   14.219973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579825    3.719577   14.192580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146266    4.479260   16.269351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577756    2.248841   16.286956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162002    5.949070   14.190910    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445157    8.174431   14.187590    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725666    8.926092   16.277612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439283    6.699436   16.284897    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155378    8.929634   16.277614    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294765    1.229820   20.080320    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203693    2.106586   19.048231    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877299    2.076451   20.839874    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038128    4.063743   19.554383    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101534    3.551001   17.834387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808427    3.537541   20.047390    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022486    4.708966   19.032401    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528071    1.251165   20.745797    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364230    3.198308   19.979055    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437220    5.770859   20.821277    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692326    6.461303   20.951728    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819052    8.657748   20.063392    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000447    8.737223   19.023312    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611213    7.819807   20.432682    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967929    8.450048   18.997431    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671321    5.514248   20.234906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530216    7.068276   20.534188    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506548    2.119726   19.992109    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024463    3.965466   19.335090    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091230    8.646855   19.960928    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896059    2.144623   21.020255    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019695    6.623213   21.058637    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834187    8.677112   19.996802    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322382    4.406380   19.927982    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002996    6.238359   20.828624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:03:29  -6.27   +inf  -266.022780    2             
iter:   2  14:04:34  -6.08  -4.00  -266.022582    2             
iter:   3  14:05:39  -6.90  -4.12  -266.022443    2             
iter:   4  14:06:45  -7.81  -4.82  -266.022427    2             

Converged after 4 iterations.

Dipole moment: (36.007947, 24.836977, -0.696529) |e|*Ang

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

Kinetic:       -617.857387
Potential:     +463.387440
External:        +0.000000
XC:            -122.196146
Entropy (-ST):   -0.549968
Local:          +10.918650
--------------------------
Free energy:   -266.297411
Extrapolated:  -266.022427

Fermi level: -2.88982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16516    0.23503
  0   295     -3.07410    0.21582
  0   296     -3.04402    0.20594
  0   297     -2.91916    0.14321

  1   294     -3.24952    0.24333
  1   295     -3.16512    0.23502
  1   296     -3.12330    0.22793
  1   297     -3.00192    0.18854



Forces in eV/Ang:
  0 Cu   -0.00291    0.00582    0.04323
  1 Cu    0.00467   -0.00350    0.04790
  2 Cu   -0.00387   -0.00357    0.04360
  3 Cu    0.00188   -0.00322    0.04999
  4 Cu   -0.00105   -0.00055    0.00207
  5 Cu    0.00610    0.02515   -0.01814
  6 Cu   -0.00258   -0.00582   -0.01333
  7 Cu    0.00220    0.02286    0.00207
  8 Cu   -0.00091   -0.00075   -0.00001
  9 Cu   -0.00013   -0.00027    0.00080
 10 Cu   -0.00060   -0.00038    0.00068
 11 Cu   -0.00078   -0.00026    0.00023
 12 Cu   -0.00263   -0.00123    0.00442
 13 Cu    0.00037    0.00150    0.00399
 14 Cu    0.00234    0.00089    0.00231
 15 Cu   -0.00239   -0.00242   -0.00261
 16 Cu   -0.00215    0.00336    0.04868
 17 Cu    0.00361    0.00673    0.03826
 18 Cu   -0.00043    0.00320    0.04703
 19 Cu    0.00484   -0.00201    0.04270
 20 Cu   -0.00525   -0.00152   -0.01265
 21 Cu   -0.00879    0.02423   -0.00717
 22 Cu   -0.01038    0.01817   -0.01250
 23 Cu   -0.00059   -0.00018    0.00043
 24 Cu   -0.00058   -0.00024    0.00068
 25 Cu   -0.00025   -0.00022    0.00059
 26 Cu   -0.00031   -0.00028    0.00042
 27 Cu   -0.00063   -0.00059    0.00220
 28 Cu   -0.00101   -0.00023    0.00194
 29 Cu   -0.00115   -0.00036    0.00214
 30 Cu    0.00847    0.00206    0.04588
 31 Cu   -0.00463   -0.00711    0.03305
 32 Cu   -0.01891    0.03220    0.05035
 33 Cu   -0.00573    0.01867   -0.02871
 34 Cu   -0.00027   -0.00060    0.00011
 35 Cu   -0.00042   -0.00051    0.00028
 36 Cu   -0.00061   -0.00048    0.00156
 37 Cu   -0.00081   -0.00043    0.00256
 38 Cu    0.00453    0.00921    0.04021
 39 Cu   -0.00686    0.00047    0.04341
 40 Cu   -0.00813    0.01429   -0.02741
 41 Cu    0.00312   -0.01752    0.00191
 42 Cu    0.01330    0.01830   -0.02430
 43 Cu   -0.00041   -0.00011    0.00026
 44 Cu   -0.00052    0.00001    0.00105
 45 Cu   -0.00084   -0.00063    0.00063
 46 Cu   -0.00025   -0.00048    0.00194
 47 Cu   -0.00077   -0.00117    0.00140
 48 H     0.00016   -0.00369    0.00164
 49 H     0.00152   -0.00490   -0.00309
 50 H     0.00990   -0.00529   -0.00005
 51 H     0.00120   -0.00815   -0.00169
 52 H     0.02071   -0.00318   -0.00668
 53 H     0.00559   -0.00423   -0.00571
 54 H     0.00706   -0.00925   -0.00521
 55 H     0.00448   -0.00045    0.00209
 56 H     0.00413   -0.00273   -0.00155
 57 H     0.00688   -0.02141   -0.00752
 58 H     0.00523   -0.01452    0.00088
 59 H     0.00658   -0.00482    0.00286
 60 H     0.00265   -0.00300   -0.01756
 61 H     0.00182   -0.00953    0.00151
 62 H    -0.00078   -0.00923   -0.00155
 63 H    -0.00945   -0.03217   -0.02173
 64 H     0.01557   -0.03322    0.01122
 65 O     0.00710   -0.00603    0.00531
 66 O     0.01436   -0.01168   -0.00297
 67 O     0.00288   -0.01016    0.00887
 68 O    -0.00610   -0.01154    0.00040
 69 O    -0.01640   -0.00137    0.00364
 70 O    -0.01569   -0.00894    0.03922
 71 O     0.00581   -0.01108   -0.01152
 72 O    -0.00231    0.06377    0.02086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167305    1.503473   14.201220    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447739    3.721263   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733781    1.503102   14.210026    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016355    3.718328   14.201872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303817    4.478655   16.302444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980957    2.293060   16.421425    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731331    4.449371   16.356327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436240    2.253013   16.326687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730262    5.932500   14.215362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015864    8.174023   14.193183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298492    5.944283   14.202821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581499    8.177824   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584742    6.709686   16.290720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287693    8.944997   16.298560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013261    6.710035   16.285647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280731    1.506004   14.219971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579823    3.719576   14.192578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146265    4.479258   16.269354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577753    2.248838   16.286963    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162001    5.949071   14.190909    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445156    8.174431   14.187593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725663    8.926089   16.277609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439283    6.699436   16.284900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155375    8.929629   16.277616    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294761    1.229814   20.080325    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203695    2.106568   19.048203    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877359    2.076431   20.839869    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038120    4.063712   19.554376    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101612    3.551000   17.834383    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808452    3.537531   20.047367    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022516    4.708929   19.032388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528097    1.251184   20.745809    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364243    3.198301   19.979042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437268    5.770736   20.821237    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692370    6.461246   20.951733    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819104    8.657730   20.063396    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000475    8.737217   19.023145    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611222    7.819770   20.432686    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967924    8.450010   18.997406    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671235    5.514013   20.234729    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530332    7.068045   20.534263    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506584    2.119696   19.992144    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024526    3.965407   19.335078    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091247    8.646820   19.960981    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896008    2.144561   21.020253    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019799    6.623244   21.058660    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834092    8.677066   19.997046    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322400    4.406334   19.927933    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002984    6.238785   20.828756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:08:28  -5.98   +inf  -266.023078    2             
iter:   2  14:09:33  -5.62  -3.78  -266.023016    2             
iter:   3  14:10:38  -6.48  -3.90  -266.022444    2             
iter:   4  14:11:44  -7.71  -4.72  -266.022447    2             

Converged after 4 iterations.

Dipole moment: (36.015413, 24.836640, -0.696134) |e|*Ang

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

Kinetic:       -617.786922
Potential:     +463.319205
External:        +0.000000
XC:            -122.198580
Entropy (-ST):   -0.549994
Local:          +10.918847
--------------------------
Free energy:   -266.297444
Extrapolated:  -266.022447

Fermi level: -2.88999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16534    0.23503
  0   295     -3.07429    0.21583
  0   296     -3.04421    0.20595
  0   297     -2.91934    0.14322

  1   294     -3.24972    0.24333
  1   295     -3.16529    0.23502
  1   296     -3.12347    0.22793
  1   297     -3.00202    0.18851



Forces in eV/Ang:
  0 Cu   -0.00302    0.00586    0.04228
  1 Cu    0.00463   -0.00346    0.04705
  2 Cu   -0.00381   -0.00350    0.04274
  3 Cu    0.00183   -0.00322    0.04912
  4 Cu   -0.00106   -0.00055    0.00038
  5 Cu    0.00609    0.02524   -0.01971
  6 Cu   -0.00244   -0.00580   -0.01491
  7 Cu    0.00220    0.02296    0.00064
  8 Cu   -0.00087   -0.00088   -0.00079
  9 Cu   -0.00013   -0.00024   -0.00022
 10 Cu   -0.00042   -0.00071    0.00003
 11 Cu   -0.00060   -0.00026   -0.00085
 12 Cu   -0.00274   -0.00113    0.00290
 13 Cu   -0.00004    0.00156    0.00280
 14 Cu    0.00243    0.00033    0.00107
 15 Cu   -0.00205   -0.00251   -0.00364
 16 Cu   -0.00210    0.00328    0.04787
 17 Cu    0.00368    0.00666    0.03744
 18 Cu   -0.00049    0.00311    0.04611
 19 Cu    0.00480   -0.00203    0.04179
 20 Cu   -0.00530   -0.00158   -0.01404
 21 Cu   -0.00872    0.02421   -0.00871
 22 Cu   -0.01035    0.01804   -0.01398
 23 Cu   -0.00047    0.00016   -0.00017
 24 Cu   -0.00064   -0.00018    0.00026
 25 Cu   -0.00042   -0.00007   -0.00002
 26 Cu   -0.00046   -0.00024   -0.00012
 27 Cu   -0.00072   -0.00010    0.00068
 28 Cu   -0.00094   -0.00043    0.00036
 29 Cu   -0.00098    0.00011    0.00022
 30 Cu    0.00851    0.00210    0.04498
 31 Cu   -0.00453   -0.00709    0.03220
 32 Cu   -0.01890    0.03238    0.04888
 33 Cu   -0.00587    0.01870   -0.03034
 34 Cu   -0.00047   -0.00075   -0.00051
 35 Cu   -0.00062   -0.00048   -0.00080
 36 Cu   -0.00058   -0.00038    0.00005
 37 Cu   -0.00079   -0.00097    0.00104
 38 Cu    0.00454    0.00912    0.03936
 39 Cu   -0.00688    0.00046    0.04254
 40 Cu   -0.00807    0.01423   -0.02896
 41 Cu    0.00311   -0.01751    0.00061
 42 Cu    0.01320    0.01827   -0.02594
 43 Cu   -0.00035    0.00007   -0.00056
 44 Cu   -0.00031    0.00004    0.00041
 45 Cu   -0.00068   -0.00077   -0.00111
 46 Cu   -0.00032   -0.00018    0.00018
 47 Cu   -0.00098   -0.00128    0.00002
 48 H     0.00096   -0.00519    0.00193
 49 H     0.00243   -0.00497   -0.00026
 50 H     0.00585   -0.00519    0.00077
 51 H     0.00328   -0.00832   -0.00208
 52 H     0.02079   -0.00333   -0.00762
 53 H     0.00520   -0.00511   -0.00557
 54 H     0.00673   -0.00892   -0.00629
 55 H     0.00281   -0.00429    0.00114
 56 H     0.00472   -0.00424   -0.00040
 57 H     0.00304   -0.01395   -0.00537
 58 H     0.00068   -0.01437    0.00056
 59 H     0.00093   -0.00493    0.00378
 60 H    -0.00028   -0.00410    0.00032
 61 H     0.00147   -0.00943    0.00168
 62 H    -0.00037   -0.00860    0.00175
 63 H    -0.00009   -0.01158   -0.00451
 64 H     0.00453   -0.01354    0.00462
 65 O     0.00499   -0.00487    0.00233
 66 O     0.01122   -0.00825    0.00107
 67 O     0.00200   -0.01096    0.00502
 68 O     0.00021   -0.00801    0.00079
 69 O    -0.00685   -0.00968    0.00171
 70 O    -0.00676   -0.00673    0.01741
 71 O     0.00745   -0.01025   -0.00971
 72 O    -0.00154    0.01988    0.00848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167301    1.503469   14.201217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447739    3.721262   14.196343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733779    1.503098   14.210028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016352    3.718327   14.201870    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303804    4.478649   16.302461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980957    2.293067   16.421439    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731342    4.449373   16.356333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436229    2.253000   16.326670    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730259    5.932501   14.215362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015861    8.174022   14.193185    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298490    5.944283   14.202821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581496    8.177823   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584739    6.709685   16.290725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287688    8.944995   16.298564    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013256    6.710035   16.285651    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280729    1.506000   14.219969    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579820    3.719573   14.192576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146262    4.479256   16.269357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577748    2.248834   16.286970    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161999    5.949071   14.190907    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445154    8.174431   14.187596    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725660    8.926086   16.277605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439282    6.699435   16.284904    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155371    8.929623   16.277618    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294758    1.229802   20.080331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203699    2.106546   19.048178    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877420    2.076407   20.839864    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038117    4.063673   19.554365    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101708    3.551000   17.834378    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808481    3.537515   20.047340    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022551    4.708884   19.032369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528123    1.251196   20.745821    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364262    3.198288   19.979030    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437315    5.770608   20.821194    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692411    6.461177   20.951738    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819153    8.657708   20.063405    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000499    8.737207   19.022995    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611232    7.819726   20.432692    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967919    8.449965   18.997385    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671158    5.513787   20.234563    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530442    7.067821   20.534335    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506622    2.119663   19.992178    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024596    3.965342   19.335065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091264    8.646776   19.961034    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895963    2.144497   21.020252    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019900    6.623260   21.058682    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833998    8.677016   19.997286    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322426    4.406280   19.927877    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002971    6.239193   20.828885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:14:31  -6.03   +inf  -266.023128    2             
iter:   2  14:15:36  -5.74  -3.83  -266.022800    2             
iter:   3  14:16:41  -6.59  -3.95  -266.022466    2             
iter:   4  14:17:46  -7.73  -4.77  -266.022451    2             

Converged after 4 iterations.

Dipole moment: (36.022795, 24.835987, -0.697406) |e|*Ang

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

Kinetic:       -617.921448
Potential:     +463.437071
External:        +0.000000
XC:            -122.181999
Entropy (-ST):   -0.549964
Local:          +10.918908
--------------------------
Free energy:   -266.297432
Extrapolated:  -266.022451

Fermi level: -2.89043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16576    0.23503
  0   295     -3.07471    0.21582
  0   296     -3.04463    0.20594
  0   297     -2.91976    0.14320

  1   294     -3.25014    0.24333
  1   295     -3.16573    0.23502
  1   296     -3.12392    0.22793
  1   297     -3.00253    0.18855



Forces in eV/Ang:
  0 Cu   -0.00288    0.00579    0.04332
  1 Cu    0.00466   -0.00351    0.04803
  2 Cu   -0.00387   -0.00360    0.04370
  3 Cu    0.00193   -0.00321    0.05015
  4 Cu   -0.00105   -0.00053    0.00234
  5 Cu    0.00611    0.02516   -0.01784
  6 Cu   -0.00261   -0.00581   -0.01306
  7 Cu    0.00219    0.02287    0.00233
  8 Cu   -0.00088   -0.00062    0.00018
  9 Cu   -0.00012   -0.00026    0.00101
 10 Cu   -0.00060   -0.00026    0.00082
 11 Cu   -0.00076   -0.00026    0.00048
 12 Cu   -0.00246   -0.00124    0.00422
 13 Cu    0.00036    0.00157    0.00380
 14 Cu    0.00217    0.00080    0.00212
 15 Cu   -0.00238   -0.00218   -0.00269
 16 Cu   -0.00219    0.00339    0.04882
 17 Cu    0.00359    0.00673    0.03837
 18 Cu   -0.00041    0.00325    0.04716
 19 Cu    0.00483   -0.00200    0.04280
 20 Cu   -0.00526   -0.00155   -0.01241
 21 Cu   -0.00880    0.02420   -0.00692
 22 Cu   -0.01038    0.01816   -0.01222
 23 Cu   -0.00058   -0.00027    0.00060
 24 Cu   -0.00058   -0.00027    0.00079
 25 Cu   -0.00025   -0.00037    0.00081
 26 Cu   -0.00029   -0.00029    0.00058
 27 Cu   -0.00063   -0.00075    0.00212
 28 Cu   -0.00096   -0.00019    0.00186
 29 Cu   -0.00108   -0.00050    0.00204
 30 Cu    0.00843    0.00203    0.04596
 31 Cu   -0.00466   -0.00712    0.03318
 32 Cu   -0.01892    0.03218    0.05061
 33 Cu   -0.00571    0.01868   -0.02840
 34 Cu   -0.00027   -0.00046    0.00031
 35 Cu   -0.00042   -0.00048    0.00059
 36 Cu   -0.00064   -0.00055    0.00142
 37 Cu   -0.00079   -0.00024    0.00248
 38 Cu    0.00455    0.00925    0.04034
 39 Cu   -0.00682    0.00046    0.04352
 40 Cu   -0.00812    0.01428   -0.02713
 41 Cu    0.00312   -0.01755    0.00215
 42 Cu    0.01332    0.01825   -0.02402
 43 Cu   -0.00040   -0.00022    0.00048
 44 Cu   -0.00052   -0.00000    0.00117
 45 Cu   -0.00082   -0.00057    0.00070
 46 Cu   -0.00030   -0.00065    0.00179
 47 Cu   -0.00081   -0.00109    0.00133
 48 H     0.00172   -0.00656    0.00223
 49 H     0.00330   -0.00496    0.00245
 50 H     0.00178   -0.00507    0.00154
 51 H     0.00577   -0.00867   -0.00272
 52 H     0.02091   -0.00334   -0.00741
 53 H     0.00455   -0.00648   -0.00552
 54 H     0.00625   -0.00856   -0.00793
 55 H     0.00122   -0.00787    0.00026
 56 H     0.00529   -0.00568    0.00045
 57 H    -0.00084   -0.00664   -0.00328
 58 H    -0.00363   -0.01416    0.00031
 59 H    -0.00371   -0.00506    0.00482
 60 H    -0.00315   -0.00520    0.01800
 61 H     0.00116   -0.00930    0.00185
 62 H     0.00006   -0.00803    0.00508
 63 H     0.00885    0.00822    0.01196
 64 H    -0.00577    0.00507   -0.00141
 65 O     0.00332   -0.00310   -0.00097
 66 O     0.00864   -0.00725   -0.00282
 67 O     0.00104   -0.01142    0.00120
 68 O     0.00578   -0.00404    0.00123
 69 O     0.00195   -0.01713    0.00000
 70 O     0.00158   -0.00467   -0.00114
 71 O     0.00847   -0.00996   -0.00970
 72 O    -0.00009   -0.01883   -0.00162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167295    1.503463   14.201214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447738    3.721260   14.196344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733776    1.503094   14.210030    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016347    3.718325   14.201868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303787    4.478642   16.302483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980958    2.293076   16.421459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731357    4.449376   16.356342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436215    2.252984   16.326650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730256    5.932502   14.215362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015857    8.174021   14.193188    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298488    5.944282   14.202823    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581494    8.177821   14.192808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584735    6.709683   16.290734    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287682    8.944992   16.298571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013249    6.710034   16.285657    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280727    1.505995   14.219968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579817    3.719570   14.192574    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146259    4.479254   16.269363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577743    2.248829   16.286981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161997    5.949071   14.190906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445152    8.174431   14.187600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725655    8.926081   16.277603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439280    6.699433   16.284910    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155365    8.929615   16.277621    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294758    1.229781   20.080340    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203709    2.106517   19.048156    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877482    2.076377   20.839862    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038122    4.063622   19.554350    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101832    3.550998   17.834369    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808516    3.537490   20.047304    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022595    4.708828   19.032338    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528151    1.251197   20.745833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364288    3.198266   19.979018    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437360    5.770473   20.821147    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692446    6.461088   20.951743    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819196    8.657679   20.063420    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000519    8.737190   19.022871    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611243    7.819669   20.432700    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967914    8.449910   18.997372    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671094    5.513576   20.234416    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530542    7.067607   20.534405    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506664    2.119626   19.992210    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024678    3.965266   19.335048    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091282    8.646716   19.961088    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895926    2.144428   21.020253    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019998    6.623251   21.058705    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833907    8.676961   19.997522    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322464    4.406212   19.927808    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002957    6.239570   20.829011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:30  -5.85   +inf  -266.023283    2             
iter:   2  14:20:35  -5.46  -3.71  -266.023181    2             
iter:   3  14:21:41  -6.33  -3.83  -266.022382    2             
iter:   4  14:22:46  -7.58  -4.67  -266.022392    2             

Converged after 4 iterations.

Dipole moment: (36.030007, 24.835326, -0.696955) |e|*Ang

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

Kinetic:       -617.829277
Potential:     +463.349380
External:        +0.000000
XC:            -122.187310
Entropy (-ST):   -0.549987
Local:          +10.919808
--------------------------
Free energy:   -266.297386
Extrapolated:  -266.022392

Fermi level: -2.89065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16599    0.23503
  0   295     -3.07495    0.21583
  0   296     -3.04487    0.20594
  0   297     -2.92000    0.14321

  1   294     -3.25039    0.24333
  1   295     -3.16595    0.23502
  1   296     -3.12413    0.22793
  1   297     -3.00267    0.18851



Forces in eV/Ang:
  0 Cu   -0.00302    0.00585    0.04244
  1 Cu    0.00462   -0.00349    0.04714
  2 Cu   -0.00379   -0.00351    0.04286
  3 Cu    0.00183   -0.00325    0.04921
  4 Cu   -0.00105   -0.00061    0.00034
  5 Cu    0.00612    0.02518   -0.01975
  6 Cu   -0.00247   -0.00584   -0.01497
  7 Cu    0.00217    0.02290    0.00062
  8 Cu   -0.00085   -0.00091   -0.00102
  9 Cu   -0.00010   -0.00021   -0.00050
 10 Cu   -0.00036   -0.00073   -0.00029
 11 Cu   -0.00058   -0.00027   -0.00115
 12 Cu   -0.00261   -0.00103    0.00286
 13 Cu   -0.00014    0.00137    0.00299
 14 Cu    0.00227    0.00026    0.00127
 15 Cu   -0.00191   -0.00249   -0.00351
 16 Cu   -0.00210    0.00328    0.04796
 17 Cu    0.00368    0.00668    0.03753
 18 Cu   -0.00049    0.00312    0.04621
 19 Cu    0.00479   -0.00201    0.04192
 20 Cu   -0.00534   -0.00155   -0.01402
 21 Cu   -0.00873    0.02426   -0.00873
 22 Cu   -0.01037    0.01809   -0.01401
 23 Cu   -0.00045    0.00019   -0.00042
 24 Cu   -0.00060   -0.00018   -0.00006
 25 Cu   -0.00044   -0.00002   -0.00024
 26 Cu   -0.00049   -0.00025   -0.00035
 27 Cu   -0.00074   -0.00006    0.00066
 28 Cu   -0.00103   -0.00042    0.00045
 29 Cu   -0.00098    0.00022    0.00039
 30 Cu    0.00849    0.00209    0.04511
 31 Cu   -0.00452   -0.00710    0.03229
 32 Cu   -0.01893    0.03233    0.04886
 33 Cu   -0.00585    0.01867   -0.03040
 34 Cu   -0.00052   -0.00080   -0.00072
 35 Cu   -0.00065   -0.00046   -0.00101
 36 Cu   -0.00057   -0.00034   -0.00007
 37 Cu   -0.00082   -0.00103    0.00100
 38 Cu    0.00455    0.00912    0.03943
 39 Cu   -0.00687    0.00048    0.04266
 40 Cu   -0.00805    0.01427   -0.02896
 41 Cu    0.00311   -0.01748    0.00061
 42 Cu    0.01323    0.01832   -0.02598
 43 Cu   -0.00032    0.00013   -0.00079
 44 Cu   -0.00030    0.00002    0.00008
 45 Cu   -0.00058   -0.00079   -0.00049
 46 Cu   -0.00027   -0.00012    0.00029
 47 Cu   -0.00096   -0.00130    0.00013
 48 H     0.00243   -0.00790    0.00246
 49 H     0.00407   -0.00500    0.00503
 50 H    -0.00191   -0.00488    0.00229
 51 H     0.00814   -0.00879   -0.00311
 52 H     0.02099   -0.00348   -0.00816
 53 H     0.00418   -0.00733   -0.00536
 54 H     0.00596   -0.00823   -0.00890
 55 H    -0.00020   -0.01128   -0.00067
 56 H     0.00594   -0.00708    0.00162
 57 H    -0.00425    0.00003   -0.00131
 58 H    -0.00773   -0.01427   -0.00004
 59 H    -0.00890   -0.00515    0.00543
 60 H    -0.00563   -0.00616    0.03378
 61 H     0.00085   -0.00931    0.00195
 62 H     0.00045   -0.00753    0.00798
 63 H     0.01726    0.02616    0.02735
 64 H    -0.01608    0.02286   -0.00781
 65 O     0.00096   -0.00185   -0.00413
 66 O     0.00491   -0.00372    0.00122
 67 O     0.00033   -0.01211   -0.00299
 68 O     0.01267    0.00000    0.00159
 69 O     0.01235   -0.02612   -0.00206
 70 O     0.01141   -0.00247   -0.02431
 71 O     0.01027   -0.00889   -0.00747
 72 O     0.00118   -0.06627   -0.01446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167288    1.503456   14.201210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447737    3.721258   14.196345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733772    1.503089   14.210032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016342    3.718323   14.201865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303765    4.478633   16.302509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980959    2.293087   16.421482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731375    4.449379   16.356352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436198    2.252965   16.326624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730252    5.932503   14.215361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015853    8.174019   14.193191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298485    5.944281   14.202824    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581491    8.177819   14.192809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584730    6.709680   16.290743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287675    8.944989   16.298578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013240    6.710033   16.285664    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280724    1.505989   14.219965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579813    3.719567   14.192571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146255    4.479250   16.269368    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577736    2.248823   16.286994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161994    5.949072   14.190904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445149    8.174431   14.187605    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725649    8.926076   16.277600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439278    6.699431   16.284917    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155358    8.929605   16.277625    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294762    1.229748   20.080354    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203725    2.106480   19.048142    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877541    2.076340   20.839863    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038139    4.063557   19.554329    ( 0.0000,  0.0000,  0.0000)
  52 H      4.101987    3.550996   17.834356    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808557    3.537454   20.047261    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022648    4.708759   19.032294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528178    1.251181   20.745843    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364323    3.198232   19.979009    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437398    5.770338   20.821099    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692469    6.460978   20.951748    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819225    8.657643   20.063444    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000530    8.737164   19.022801    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611256    7.819598   20.432711    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967910    8.449843   18.997371    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671058    5.513408   20.234312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530617    7.067430   20.534463    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506708    2.119587   19.992236    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024766    3.965183   19.335030    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091301    8.646637   19.961138    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895908    2.144360   21.020255    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020076    6.623202   21.058724    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833835    8.676902   19.997718    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322518    4.406131   19.927727    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002945    6.239842   20.829114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:29  -5.89   +inf  -266.023387    2             
iter:   2  14:25:35  -5.50  -3.74  -266.022950    2             
iter:   3  14:26:40  -6.41  -3.83  -266.022357    2             
iter:   4  14:27:45  -7.74  -4.94  -266.022349    2             

Converged after 4 iterations.

Dipole moment: (36.035947, 24.834386, -0.697946) |e|*Ang

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

Kinetic:       -617.924714
Potential:     +463.432836
External:        +0.000000
XC:            -122.175959
Entropy (-ST):   -0.549968
Local:          +10.920473
--------------------------
Free energy:   -266.297333
Extrapolated:  -266.022349

Fermi level: -2.89094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16627    0.23502
  0   295     -3.07523    0.21582
  0   296     -3.04515    0.20594
  0   297     -2.92028    0.14321

  1   294     -3.25067    0.24333
  1   295     -3.16624    0.23502
  1   296     -3.12443    0.22793
  1   297     -3.00303    0.18854



Forces in eV/Ang:
  0 Cu   -0.00287    0.00576    0.04309
  1 Cu    0.00466   -0.00351    0.04783
  2 Cu   -0.00388   -0.00363    0.04351
  3 Cu    0.00193   -0.00321    0.04994
  4 Cu   -0.00107   -0.00050    0.00224
  5 Cu    0.00608    0.02517   -0.01796
  6 Cu   -0.00259   -0.00580   -0.01316
  7 Cu    0.00219    0.02288    0.00218
  8 Cu   -0.00085   -0.00051    0.00017
  9 Cu   -0.00016   -0.00024    0.00095
 10 Cu   -0.00060   -0.00017    0.00072
 11 Cu   -0.00068   -0.00023    0.00044
 12 Cu   -0.00225   -0.00122    0.00343
 13 Cu    0.00026    0.00174    0.00296
 14 Cu    0.00197    0.00057    0.00119
 15 Cu   -0.00229   -0.00188   -0.00335
 16 Cu   -0.00220    0.00342    0.04861
 17 Cu    0.00358    0.00675    0.03817
 18 Cu   -0.00040    0.00327    0.04695
 19 Cu    0.00483   -0.00199    0.04258
 20 Cu   -0.00525   -0.00157   -0.01254
 21 Cu   -0.00880    0.02419   -0.00702
 22 Cu   -0.01037    0.01814   -0.01229
 23 Cu   -0.00057   -0.00032    0.00061
 24 Cu   -0.00056   -0.00029    0.00072
 25 Cu   -0.00024   -0.00048    0.00085
 26 Cu   -0.00026   -0.00032    0.00053
 27 Cu   -0.00062   -0.00090    0.00128
 28 Cu   -0.00083   -0.00015    0.00096
 29 Cu   -0.00094   -0.00061    0.00114
 30 Cu    0.00844    0.00200    0.04575
 31 Cu   -0.00467   -0.00714    0.03296
 32 Cu   -0.01891    0.03220    0.05049
 33 Cu   -0.00572    0.01870   -0.02846
 34 Cu   -0.00025   -0.00034    0.00032
 35 Cu   -0.00043   -0.00045    0.00066
 36 Cu   -0.00072   -0.00059    0.00057
 37 Cu   -0.00073   -0.00012    0.00163
 38 Cu    0.00455    0.00928    0.04011
 39 Cu   -0.00681    0.00047    0.04332
 40 Cu   -0.00813    0.01425   -0.02725
 41 Cu    0.00310   -0.01756    0.00205
 42 Cu    0.01329    0.01823   -0.02411
 43 Cu   -0.00039   -0.00029    0.00049
 44 Cu   -0.00055   -0.00002    0.00106
 45 Cu   -0.00080   -0.00052   -0.00004
 46 Cu   -0.00041   -0.00080    0.00086
 47 Cu   -0.00089   -0.00100    0.00042
 48 H     0.00292   -0.00881    0.00263
 49 H     0.00473   -0.00501    0.00690
 50 H    -0.00487   -0.00485    0.00290
 51 H     0.01033   -0.00915   -0.00382
 52 H     0.02112   -0.00350   -0.00814
 53 H     0.00363   -0.00871   -0.00543
 54 H     0.00560   -0.00803   -0.01055
 55 H    -0.00120   -0.01381   -0.00124
 56 H     0.00658   -0.00850    0.00241
 57 H    -0.00707    0.00522    0.00021
 58 H    -0.01081   -0.01426   -0.00021
 59 H    -0.01221   -0.00533    0.00619
 60 H    -0.00748   -0.00699    0.04616
 61 H     0.00057   -0.00938    0.00209
 62 H     0.00073   -0.00727    0.01026
 63 H     0.02365    0.03987    0.03898
 64 H    -0.02358    0.03615   -0.01227
 65 O    -0.00022   -0.00053   -0.00692
 66 O     0.00168   -0.00288   -0.00129
 67 O    -0.00022   -0.01262   -0.00598
 68 O     0.01727    0.00296    0.00208
 69 O     0.01955   -0.03228   -0.00337
 70 O     0.01885   -0.00134   -0.03906
 71 O     0.01172   -0.00922   -0.00809
 72 O     0.00284   -0.09822   -0.02235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167279    1.503448   14.201206    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447736    3.721256   14.196348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733768    1.503084   14.210035    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016336    3.718321   14.201863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303740    4.478621   16.302542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980960    2.293100   16.421511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731395    4.449383   16.356364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436177    2.252942   16.326592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730247    5.932503   14.215361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015847    8.174017   14.193195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298482    5.944280   14.202827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581487    8.177817   14.192810    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584723    6.709676   16.290755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287666    8.944986   16.298587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013230    6.710031   16.285673    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280721    1.505983   14.219963    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579808    3.719563   14.192569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146250    4.479246   16.269374    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577728    2.248817   16.287009    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161990    5.949072   14.190903    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445146    8.174431   14.187612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725642    8.926070   16.277597    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439276    6.699427   16.284925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155350    8.929594   16.277630    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294770    1.229701   20.080371    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203749    2.106436   19.048140    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877591    2.076295   20.839868    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038173    4.063477   19.554300    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102176    3.550991   17.834337    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808605    3.537404   20.047209    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022710    4.708678   19.032232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528202    1.251142   20.745851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364369    3.198183   19.979002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437425    5.770213   20.821050    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692474    6.460845   20.951753    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819233    8.657598   20.063477    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000529    8.737126   19.022808    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611270    7.819513   20.432726    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967907    8.449766   18.997387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671061    5.513308   20.234273    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530652    7.067315   20.534499    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506750    2.119547   19.992250    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024857    3.965094   19.335008    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091319    8.646539   19.961177    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895919    2.144298   21.020260    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020121    6.623099   21.058737    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833795    8.676842   19.997848    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322592    4.406034   19.927634    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002938    6.239948   20.829179    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:37  -6.18   +inf  -266.022737    2             
iter:   2  14:32:42  -5.78  -3.87  -266.022723    2             
iter:   3  14:33:47  -6.67  -3.99  -266.022323    2             
iter:   4  14:34:53  -8.09  -4.93  -266.022324    2             

Converged after 4 iterations.

Dipole moment: (36.039710, 24.833295, -0.697679) |e|*Ang

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

Kinetic:       -617.794935
Potential:     +463.313091
External:        +0.000000
XC:            -122.187655
Entropy (-ST):   -0.549981
Local:          +10.922165
--------------------------
Free energy:   -266.297314
Extrapolated:  -266.022324

Fermi level: -2.89105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16635    0.23502
  0   295     -3.07535    0.21582
  0   296     -3.04527    0.20595
  0   297     -2.92040    0.14322

  1   294     -3.25079    0.24333
  1   295     -3.16635    0.23502
  1   296     -3.12453    0.22793
  1   297     -3.00309    0.18852



Forces in eV/Ang:
  0 Cu   -0.00307    0.00592    0.04311
  1 Cu    0.00463   -0.00346    0.04780
  2 Cu   -0.00379   -0.00344    0.04354
  3 Cu    0.00179   -0.00321    0.04987
  4 Cu   -0.00107   -0.00064    0.00042
  5 Cu    0.00611    0.02519   -0.01959
  6 Cu   -0.00245   -0.00587   -0.01488
  7 Cu    0.00217    0.02290    0.00083
  8 Cu   -0.00088   -0.00091   -0.00127
  9 Cu   -0.00011   -0.00021   -0.00078
 10 Cu   -0.00028   -0.00075   -0.00055
 11 Cu   -0.00051   -0.00031   -0.00140
 12 Cu   -0.00244   -0.00090    0.00275
 13 Cu   -0.00025    0.00106    0.00301
 14 Cu    0.00199    0.00023    0.00133
 15 Cu   -0.00171   -0.00248   -0.00339
 16 Cu   -0.00205    0.00322    0.04866
 17 Cu    0.00372    0.00663    0.03823
 18 Cu   -0.00052    0.00306    0.04687
 19 Cu    0.00479   -0.00206    0.04259
 20 Cu   -0.00534   -0.00154   -0.01379
 21 Cu   -0.00872    0.02424   -0.00858
 22 Cu   -0.01037    0.01805   -0.01392
 23 Cu   -0.00042    0.00024   -0.00065
 24 Cu   -0.00052   -0.00016   -0.00027
 25 Cu   -0.00042    0.00002   -0.00045
 26 Cu   -0.00053   -0.00025   -0.00054
 27 Cu   -0.00077    0.00004    0.00054
 28 Cu   -0.00107   -0.00044    0.00038
 29 Cu   -0.00094    0.00039    0.00043
 30 Cu    0.00854    0.00217    0.04580
 31 Cu   -0.00449   -0.00706    0.03300
 32 Cu   -0.01893    0.03234    0.04898
 33 Cu   -0.00587    0.01867   -0.03035
 34 Cu   -0.00051   -0.00083   -0.00092
 35 Cu   -0.00067   -0.00046   -0.00123
 36 Cu   -0.00054   -0.00028   -0.00026
 37 Cu   -0.00084   -0.00115    0.00085
 38 Cu    0.00453    0.00906    0.04012
 39 Cu   -0.00691    0.00045    0.04333
 40 Cu   -0.00805    0.01429   -0.02878
 41 Cu    0.00310   -0.01745    0.00084
 42 Cu    0.01320    0.01829   -0.02586
 43 Cu   -0.00035    0.00018   -0.00102
 44 Cu   -0.00031    0.00001   -0.00019
 45 Cu   -0.00046   -0.00077   -0.00007
 46 Cu   -0.00024   -0.00003    0.00029
 47 Cu   -0.00096   -0.00130    0.00011
 48 H     0.00314   -0.00930    0.00262
 49 H     0.00496   -0.00506    0.00791
 50 H    -0.00638   -0.00468    0.00322
 51 H     0.01224   -0.00920   -0.00417
 52 H     0.02114   -0.00357   -0.00827
 53 H     0.00356   -0.00913   -0.00535
 54 H     0.00558   -0.00791   -0.01092
 55 H    -0.00155   -0.01503   -0.00170
 56 H     0.00702   -0.00917    0.00305
 57 H    -0.00826    0.00765    0.00100
 58 H    -0.01240   -0.01476   -0.00047
 59 H    -0.01449   -0.00540    0.00605
 60 H    -0.00811   -0.00732    0.05173
 61 H     0.00043   -0.00962    0.00205
 62 H     0.00089   -0.00720    0.01123
 63 H     0.02697    0.04583    0.04489
 64 H    -0.02810    0.04297   -0.01546
 65 O    -0.00188   -0.00000   -0.00912
 66 O    -0.00179   -0.00083    0.00068
 67 O    -0.00035   -0.01289   -0.00886
 68 O     0.02210    0.00543    0.00235
 69 O     0.02668   -0.03843   -0.00475
 70 O     0.02599   -0.00028   -0.05490
 71 O     0.01331   -0.00824   -0.00605
 72 O     0.00400   -0.13090   -0.03088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167269    1.503438   14.201199    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447734    3.721253   14.196349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733763    1.503078   14.210038    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016329    3.718318   14.201858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303711    4.478608   16.302579    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980960    2.293116   16.421545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731420    4.449387   16.356379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436152    2.252915   16.326554    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730242    5.932504   14.215360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015840    8.174014   14.193198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298479    5.944278   14.202828    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581482    8.177814   14.192810    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584715    6.709672   16.290767    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287655    8.944981   16.298597    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013219    6.710030   16.285683    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280717    1.505975   14.219959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579802    3.719558   14.192565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146244    4.479241   16.269380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577718    2.248809   16.287026    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161986    5.949072   14.190900    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445142    8.174431   14.187618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725635    8.926062   16.277594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439273    6.699423   16.284934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155340    8.929580   16.277635    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294784    1.229637   20.080394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203782    2.106382   19.048152    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877629    2.076242   20.839879    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038229    4.063379   19.554262    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102403    3.550986   17.834312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808659    3.537336   20.047147    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022782    4.708582   19.032150    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528223    1.251075   20.745856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364429    3.198114   19.979001    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437435    5.770103   20.821004    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692456    6.460685   20.951757    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819214    8.657543   20.063522    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000513    8.737075   19.022913    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611284    7.819411   20.432744    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967906    8.449675   18.997424    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671116    5.513295   20.234318    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530633    7.067282   20.534506    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506788    2.119507   19.992246    ( 0.0000,  0.0000,  0.0000)
  66 O      4.024943    3.965002   19.334986    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091337    8.646417   19.961199    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895971    2.144247   21.020269    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020115    6.622924   21.058742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833804    8.676781   19.997873    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322691    4.405923   19.927529    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002938    6.239807   20.829185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:41  -6.10   +inf  -266.023049    2             
iter:   2  14:38:46  -5.69  -3.83  -266.022760    2             
iter:   3  14:39:51  -6.59  -3.95  -266.022397    2             
iter:   4  14:40:56  -7.86  -4.85  -266.022385    2             

Converged after 4 iterations.

Dipole moment: (36.040147, 24.831978, -0.698243) |e|*Ang

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

Kinetic:       -617.887154
Potential:     +463.395926
External:        +0.000000
XC:            -122.180259
Entropy (-ST):   -0.549965
Local:          +10.924086
--------------------------
Free energy:   -266.297367
Extrapolated:  -266.022385

Fermi level: -2.89119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16653    0.23503
  0   295     -3.07548    0.21582
  0   296     -3.04540    0.20594
  0   297     -2.92055    0.14322

  1   294     -3.25093    0.24333
  1   295     -3.16650    0.23502
  1   296     -3.12469    0.22793
  1   297     -3.00329    0.18854



Forces in eV/Ang:
  0 Cu   -0.00288    0.00576    0.04298
  1 Cu    0.00466   -0.00347    0.04773
  2 Cu   -0.00387   -0.00363    0.04342
  3 Cu    0.00194   -0.00318    0.04984
  4 Cu   -0.00108   -0.00047    0.00228
  5 Cu    0.00609    0.02521   -0.01794
  6 Cu   -0.00258   -0.00576   -0.01310
  7 Cu    0.00218    0.02292    0.00222
  8 Cu   -0.00089   -0.00034    0.00024
  9 Cu   -0.00020   -0.00016    0.00108
 10 Cu   -0.00051   -0.00003    0.00077
 11 Cu   -0.00060   -0.00022    0.00053
 12 Cu   -0.00187   -0.00113    0.00258
 13 Cu    0.00010    0.00170    0.00213
 14 Cu    0.00151    0.00040    0.00043
 15 Cu   -0.00219   -0.00151   -0.00386
 16 Cu   -0.00220    0.00341    0.04855
 17 Cu    0.00358    0.00671    0.03811
 18 Cu   -0.00040    0.00326    0.04688
 19 Cu    0.00483   -0.00202    0.04249
 20 Cu   -0.00526   -0.00164   -0.01249
 21 Cu   -0.00878    0.02415   -0.00695
 22 Cu   -0.01038    0.01809   -0.01222
 23 Cu   -0.00057   -0.00043    0.00070
 24 Cu   -0.00049   -0.00033    0.00076
 25 Cu   -0.00020   -0.00063    0.00101
 26 Cu   -0.00030   -0.00039    0.00061
 27 Cu   -0.00059   -0.00107    0.00045
 28 Cu   -0.00070   -0.00011    0.00009
 29 Cu   -0.00078   -0.00070    0.00032
 30 Cu    0.00844    0.00201    0.04565
 31 Cu   -0.00467   -0.00710    0.03289
 32 Cu   -0.01893    0.03223    0.05048
 33 Cu   -0.00573    0.01878   -0.02839
 34 Cu   -0.00024   -0.00019    0.00046
 35 Cu   -0.00044   -0.00036    0.00089
 36 Cu   -0.00071   -0.00063   -0.00023
 37 Cu   -0.00063    0.00000    0.00080
 38 Cu    0.00455    0.00928    0.04005
 39 Cu   -0.00681    0.00044    0.04323
 40 Cu   -0.00813    0.01420   -0.02721
 41 Cu    0.00309   -0.01761    0.00210
 42 Cu    0.01327    0.01818   -0.02404
 43 Cu   -0.00042   -0.00043    0.00065
 44 Cu   -0.00056   -0.00010    0.00104
 45 Cu   -0.00074   -0.00039   -0.00060
 46 Cu   -0.00056   -0.00103    0.00002
 47 Cu   -0.00101   -0.00091   -0.00039
 48 H     0.00292   -0.00891    0.00246
 49 H     0.00484   -0.00502    0.00747
 50 H    -0.00608   -0.00468    0.00321
 51 H     0.01302   -0.00928   -0.00464
 52 H     0.02109   -0.00356   -0.00796
 53 H     0.00323   -0.00999   -0.00547
 54 H     0.00541   -0.00784   -0.01183
 55 H    -0.00101   -0.01438   -0.00155
 56 H     0.00740   -0.00970    0.00332
 57 H    -0.00784    0.00677    0.00087
 58 H    -0.01172   -0.01512   -0.00050
 59 H    -0.01327   -0.00547    0.00569
 60 H    -0.00726   -0.00719    0.04930
 61 H     0.00032   -0.00996    0.00205
 62 H     0.00080   -0.00746    0.01063
 63 H     0.02602    0.04228    0.04278
 64 H    -0.02677    0.03978   -0.01503
 65 O    -0.00174    0.00041   -0.01013
 66 O    -0.00501   -0.00102   -0.00155
 67 O    -0.00033   -0.01243   -0.00952
 68 O     0.02335    0.00624    0.00242
 69 O     0.02914   -0.03978   -0.00509
 70 O     0.02931   -0.00063   -0.05820
 71 O     0.01378   -0.00854   -0.00693
 72 O     0.00537   -0.14078   -0.03247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167256    1.503428   14.201193    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447732    3.721250   14.196352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733757    1.503071   14.210042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016320    3.718314   14.201855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303677    4.478593   16.302622    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980961    2.293135   16.421583    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731447    4.449391   16.356393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436123    2.252884   16.326507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730235    5.932504   14.215361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015832    8.174011   14.193204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298474    5.944275   14.202832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581477    8.177810   14.192812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584706    6.709666   16.290781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287642    8.944977   16.298607    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013205    6.710027   16.285694    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280713    1.505966   14.219956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579795    3.719552   14.192563    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146237    4.479235   16.269386    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577707    2.248800   16.287044    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161981    5.949071   14.190898    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445136    8.174431   14.187627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725625    8.926054   16.277589    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439269    6.699417   16.284942    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155327    8.929563   16.277639    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294804    1.229553   20.080421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203827    2.106318   19.048180    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877652    2.076179   20.839896    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038314    4.063260   19.554212    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102677    3.550977   17.834278    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808720    3.537247   20.047072    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022867    4.708468   19.032042    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528241    1.250977   20.745856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364505    3.198022   19.979007    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437428    5.770009   20.820961    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692411    6.460491   20.951760    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819165    8.657476   20.063580    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000480    8.737007   19.023128    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611300    7.819287   20.432766    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967907    8.449568   18.997485    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671229    5.513379   20.234459    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530555    7.067339   20.534478    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506822    2.119469   19.992220    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025017    3.964906   19.334957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091354    8.646268   19.961199    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896076    2.144212   21.020282    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020043    6.622660   21.058735    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833880    8.676720   19.997767    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322822    4.405793   19.927409    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002949    6.239348   20.829118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:46  -6.18   +inf  -266.022840    2             
iter:   2  14:44:51  -5.88  -3.92  -266.022838    2             
iter:   3  14:45:56  -6.82  -4.01  -266.022516    2             
iter:   4  14:47:01  -7.45  -4.87  -266.022504    2             

Converged after 4 iterations.

Dipole moment: (36.036217, 24.830416, -0.697084) |e|*Ang

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

Kinetic:       -617.822743
Potential:     +463.339389
External:        +0.000000
XC:            -122.190037
Entropy (-ST):   -0.549979
Local:          +10.925878
--------------------------
Free energy:   -266.297493
Extrapolated:  -266.022504

Fermi level: -2.89081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16609    0.23502
  0   295     -3.07511    0.21583
  0   296     -3.04507    0.20596
  0   297     -2.92019    0.14323

  1   294     -3.25056    0.24333
  1   295     -3.16609    0.23502
  1   296     -3.12428    0.22793
  1   297     -3.00283    0.18851



Forces in eV/Ang:
  0 Cu   -0.00297    0.00584    0.04195
  1 Cu    0.00469   -0.00316    0.04686
  2 Cu   -0.00387   -0.00352    0.04249
  3 Cu    0.00181   -0.00290    0.04894
  4 Cu   -0.00109   -0.00015    0.00096
  5 Cu    0.00605    0.02552   -0.01933
  6 Cu   -0.00238   -0.00539   -0.01431
  7 Cu    0.00225    0.02321    0.00096
  8 Cu   -0.00100    0.00024   -0.00099
  9 Cu   -0.00054    0.00012   -0.00035
 10 Cu   -0.00038    0.00035   -0.00065
 11 Cu   -0.00030   -0.00007   -0.00136
 12 Cu   -0.00135   -0.00114   -0.00011
 13 Cu   -0.00041    0.00199    0.00006
 14 Cu    0.00096   -0.00034   -0.00179
 15 Cu   -0.00204   -0.00097   -0.00557
 16 Cu   -0.00207    0.00328    0.04780
 17 Cu    0.00363    0.00634    0.03731
 18 Cu   -0.00046    0.00309    0.04603
 19 Cu    0.00486   -0.00235    0.04157
 20 Cu   -0.00526   -0.00204   -0.01355
 21 Cu   -0.00863    0.02389   -0.00811
 22 Cu   -0.01036    0.01775   -0.01322
 23 Cu   -0.00066   -0.00080   -0.00066
 24 Cu   -0.00023   -0.00039   -0.00060
 25 Cu    0.00004   -0.00103   -0.00024
 26 Cu   -0.00042   -0.00067   -0.00066
 27 Cu   -0.00038   -0.00119   -0.00198
 28 Cu   -0.00042   -0.00009   -0.00229
 29 Cu   -0.00049   -0.00062   -0.00251
 30 Cu    0.00852    0.00209    0.04473
 31 Cu   -0.00457   -0.00676    0.03201
 32 Cu   -0.01899    0.03266    0.04930
 33 Cu   -0.00593    0.01920   -0.02959
 34 Cu   -0.00025    0.00024   -0.00077
 35 Cu   -0.00045   -0.00005   -0.00047
 36 Cu   -0.00074   -0.00068   -0.00282
 37 Cu   -0.00027    0.00001   -0.00185
 38 Cu    0.00448    0.00914    0.03927
 39 Cu   -0.00688    0.00014    0.04234
 40 Cu   -0.00817    0.01376   -0.02846
 41 Cu    0.00311   -0.01792    0.00102
 42 Cu    0.01308    0.01789   -0.02526
 43 Cu   -0.00055   -0.00096   -0.00061
 44 Cu   -0.00070   -0.00031   -0.00045
 45 Cu   -0.00074   -0.00029   -0.00308
 46 Cu   -0.00105   -0.00133   -0.00244
 47 Cu   -0.00129   -0.00084   -0.00252
 48 H     0.00226   -0.00762    0.00211
 49 H     0.00415   -0.00503    0.00522
 50 H    -0.00318   -0.00478    0.00271
 51 H     0.01240   -0.00914   -0.00472
 52 H     0.02087   -0.00363   -0.00810
 53 H     0.00359   -0.00964   -0.00560
 54 H     0.00566   -0.00804   -0.01134
 55 H     0.00057   -0.01132   -0.00077
 56 H     0.00729   -0.00917    0.00295
 57 H    -0.00478    0.00096   -0.00066
 58 H    -0.00828   -0.01550   -0.00033
 59 H    -0.00931   -0.00548    0.00481
 60 H    -0.00456   -0.00632    0.03519
 61 H     0.00043   -0.01037    0.00196
 62 H     0.00045   -0.00807    0.00781
 63 H     0.01905    0.02581    0.02981
 64 H    -0.01879    0.02478   -0.01056
 65 O    -0.00061   -0.00103   -0.00819
 66 O    -0.00621   -0.00083    0.00299
 67 O     0.00035   -0.01143   -0.00700
 68 O     0.02044    0.00365    0.00223
 69 O     0.02479   -0.03551   -0.00415
 70 O     0.02552   -0.00215   -0.04787
 71 O     0.01336   -0.00816   -0.00608
 72 O     0.00504   -0.12061   -0.02678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167241    1.503418   14.201184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447729    3.721248   14.196355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733749    1.503066   14.210044    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016311    3.718310   14.201847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303639    4.478574   16.302665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980960    2.293159   16.421621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731478    4.449394   16.356402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436087    2.252851   16.326444    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730226    5.932502   14.215359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015824    8.174006   14.193208    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298470    5.944269   14.202836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581470    8.177804   14.192812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584696    6.709655   16.290789    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287629    8.944972   16.298611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013190    6.710022   16.285697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280708    1.505958   14.219950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579787    3.719546   14.192560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146227    4.479226   16.269383    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577695    2.248792   16.287058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161975    5.949067   14.190895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445129    8.174429   14.187634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725614    8.926045   16.277577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439262    6.699407   16.284944    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155311    8.929545   16.277636    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294831    1.229447   20.080455    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203884    2.106239   19.048223    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877666    2.076103   20.839921    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038434    4.063114   19.554146    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103010    3.550968   17.834241    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808792    3.537130   20.046982    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022968    4.708332   19.031901    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528261    1.250847   20.745854    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364602    3.197901   19.979019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437407    5.769917   20.820915    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692343    6.460254   20.951761    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819090    8.657394   20.063650    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000434    8.736922   19.023443    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611317    7.819134   20.432793    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967909    8.449439   18.997568    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671397    5.513537   20.234684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530422    7.067467   20.534420    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506854    2.119427   19.992171    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025072    3.964804   19.334933    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091372    8.646087   19.961179    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896237    2.144188   21.020301    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019901    6.622295   21.058716    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834029    8.676653   19.997525    ( 0.0000,  0.0000,  0.0000)
  71 O      1.322991    4.405639   19.927271    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002974    6.238545   20.828975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:50  -5.41   +inf  -266.025468    3             
iter:   2  14:50:55  -5.04  -3.51  -266.024451    2             
iter:   3  14:52:00  -5.91  -3.59  -266.022677    2             
iter:   4  14:53:05  -6.90  -4.58  -266.022655    2             
iter:   5  14:54:10  -7.44  -4.90  -266.022630    2             

Converged after 5 iterations.

Dipole moment: (36.027435, 24.828177, -0.695984) |e|*Ang

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

Kinetic:       -617.737964
Potential:     +463.267445
External:        +0.000000
XC:            -122.204354
Entropy (-ST):   -0.549993
Local:          +10.927239
--------------------------
Free energy:   -266.297627
Extrapolated:  -266.022630

Fermi level: -2.89042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16571    0.23502
  0   295     -3.07473    0.21583
  0   296     -3.04470    0.20597
  0   297     -2.91981    0.14324

  1   294     -3.25018    0.24334
  1   295     -3.16570    0.23502
  1   296     -3.12390    0.22793
  1   297     -3.00240    0.18849



Forces in eV/Ang:
  0 Cu   -0.00292    0.00576    0.04065
  1 Cu    0.00471   -0.00340    0.04553
  2 Cu   -0.00389   -0.00359    0.04124
  3 Cu    0.00183   -0.00313    0.04761
  4 Cu   -0.00108   -0.00031    0.00011
  5 Cu    0.00608    0.02539   -0.02018
  6 Cu   -0.00236   -0.00557   -0.01517
  7 Cu    0.00229    0.02304    0.00007
  8 Cu   -0.00099    0.00020   -0.00144
  9 Cu   -0.00070    0.00011   -0.00078
 10 Cu   -0.00038    0.00024   -0.00129
 11 Cu   -0.00018   -0.00013   -0.00203
 12 Cu   -0.00103   -0.00113   -0.00138
 13 Cu   -0.00069    0.00209   -0.00105
 14 Cu    0.00067   -0.00076   -0.00304
 15 Cu   -0.00194   -0.00087   -0.00660
 16 Cu   -0.00207    0.00331    0.04647
 17 Cu    0.00359    0.00657    0.03606
 18 Cu   -0.00042    0.00312    0.04467
 19 Cu    0.00487   -0.00210    0.04027
 20 Cu   -0.00528   -0.00188   -0.01433
 21 Cu   -0.00860    0.02406   -0.00896
 22 Cu   -0.01036    0.01795   -0.01396
 23 Cu   -0.00074   -0.00069   -0.00116
 24 Cu   -0.00008   -0.00029   -0.00133
 25 Cu    0.00017   -0.00086   -0.00068
 26 Cu   -0.00040   -0.00067   -0.00130
 27 Cu   -0.00023   -0.00108   -0.00341
 28 Cu   -0.00019   -0.00010   -0.00381
 29 Cu   -0.00032   -0.00045   -0.00401
 30 Cu    0.00850    0.00202    0.04348
 31 Cu   -0.00461   -0.00700    0.03064
 32 Cu   -0.01906    0.03251    0.04852
 33 Cu   -0.00598    0.01908   -0.03032
 34 Cu   -0.00021    0.00011   -0.00129
 35 Cu   -0.00041   -0.00004   -0.00075
 36 Cu   -0.00080   -0.00067   -0.00423
 37 Cu   -0.00002   -0.00014   -0.00341
 38 Cu    0.00445    0.00919    0.03792
 39 Cu   -0.00685    0.00037    0.04105
 40 Cu   -0.00822    0.01389   -0.02927
 41 Cu    0.00316   -0.01774    0.00022
 42 Cu    0.01304    0.01804   -0.02609
 43 Cu   -0.00059   -0.00082   -0.00103
 44 Cu   -0.00086   -0.00025   -0.00120
 45 Cu   -0.00085   -0.00027   -0.00476
 46 Cu   -0.00134   -0.00122   -0.00388
 47 Cu   -0.00137   -0.00080   -0.00392
 48 H     0.00112   -0.00547    0.00158
 49 H     0.00298   -0.00512    0.00136
 50 H     0.00218   -0.00507    0.00174
 51 H     0.00999   -0.00898   -0.00450
 52 H     0.02064   -0.00363   -0.00778
 53 H     0.00423   -0.00901   -0.00589
 54 H     0.00623   -0.00855   -0.01038
 55 H     0.00327   -0.00606    0.00061
 56 H     0.00690   -0.00787    0.00198
 57 H     0.00045   -0.00934   -0.00348
 58 H    -0.00191   -0.01624    0.00005
 59 H    -0.00154   -0.00557    0.00334
 60 H    -0.00018   -0.00493    0.01088
 61 H     0.00085   -0.01095    0.00174
 62 H    -0.00009   -0.00917    0.00329
 63 H     0.00660   -0.00299    0.00661
 64 H    -0.00399   -0.00249   -0.00201
 65 O     0.00179   -0.00317   -0.00462
 66 O    -0.00528   -0.00285    0.00478
 67 O     0.00172   -0.01048   -0.00253
 68 O     0.01380   -0.00113    0.00192
 69 O     0.01455   -0.02671   -0.00216
 70 O     0.01635   -0.00535   -0.02530
 71 O     0.01269   -0.00900   -0.00720
 72 O     0.00401   -0.07437   -0.01410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167221    1.503409   14.201169    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447723    3.721245   14.196354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733741    1.503061   14.210042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016301    3.718305   14.201833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303596    4.478550   16.302703    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980956    2.293192   16.421655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731510    4.449392   16.356398    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436043    2.252813   16.326353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730214    5.932497   14.215352    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015815    8.174000   14.193206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298467    5.944260   14.202836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581462    8.177796   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584685    6.709640   16.290784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287614    8.944966   16.298600    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013174    6.710015   16.285685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280702    1.505950   14.219939    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579777    3.719540   14.192554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146215    4.479215   16.269365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577682    2.248783   16.287059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161966    5.949061   14.190887    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445118    8.174427   14.187637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725599    8.926036   16.277546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439249    6.699392   16.284932    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155289    8.929523   16.277618    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294861    1.229321   20.080495    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203953    2.106142   19.048271    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877688    2.076009   20.839950    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038591    4.062930   19.554057    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103422    3.550963   17.834205    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808881    3.536977   20.046868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023094    4.708163   19.031718    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528292    1.250694   20.745853    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364728    3.197743   19.979037    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437388    5.769788   20.820855    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692269    6.459952   20.951763    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819010    8.657290   20.063734    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000389    8.736817   19.023799    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611338    7.818939   20.432827    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967911    8.449275   18.997663    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671591    5.513685   20.234932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530274    7.067586   20.534355    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506891    2.119374   19.992104    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025106    3.964684   19.334919    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091396    8.645865   19.961150    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896452    2.144161   21.020325    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019702    6.621825   21.058689    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834241    8.676567   19.997184    ( 0.0000,  0.0000,  0.0000)
  71 O      1.323212    4.405449   19.927105    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003013    6.237454   20.828778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:54  -4.92   +inf  -266.031667    3             
iter:   2  14:56:59  -4.53  -3.26  -266.028782    2             
iter:   3  14:58:05  -5.40  -3.34  -266.022750    2             
iter:   4  14:59:10  -6.51  -4.42  -266.022692    2             
iter:   5  15:00:15  -7.24  -4.73  -266.022666    2             
iter:   6  15:01:20  -7.28  -4.60  -266.022653    2             
iter:   7  15:02:26  -8.01  -4.91  -266.022658    2             

Converged after 7 iterations.

Dipole moment: (36.014634, 24.825317, -0.696097) |e|*Ang

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

Kinetic:       -617.762438
Potential:     +463.297533
External:        +0.000000
XC:            -122.208369
Entropy (-ST):   -0.549982
Local:          +10.925606
--------------------------
Free energy:   -266.297650
Extrapolated:  -266.022658

Fermi level: -2.88974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16502    0.23502
  0   295     -3.07404    0.21583
  0   296     -3.04400    0.20596
  0   297     -2.91911    0.14323

  1   294     -3.24945    0.24333
  1   295     -3.16503    0.23502
  1   296     -3.12323    0.22793
  1   297     -3.00181    0.18853



Forces in eV/Ang:
  0 Cu   -0.00303    0.00584    0.04351
  1 Cu    0.00458   -0.00345    0.04816
  2 Cu   -0.00377   -0.00354    0.04393
  3 Cu    0.00191   -0.00321    0.05025
  4 Cu   -0.00111   -0.00071    0.00086
  5 Cu    0.00624    0.02503   -0.01910
  6 Cu   -0.00265   -0.00598   -0.01451
  7 Cu    0.00198    0.02276    0.00126
  8 Cu   -0.00087   -0.00095   -0.00115
  9 Cu    0.00024   -0.00014   -0.00018
 10 Cu    0.00009   -0.00060   -0.00029
 11 Cu   -0.00046   -0.00041   -0.00066
 12 Cu   -0.00176   -0.00066    0.00125
 13 Cu   -0.00066    0.00080    0.00119
 14 Cu    0.00109    0.00006   -0.00058
 15 Cu   -0.00119   -0.00186   -0.00417
 16 Cu   -0.00216    0.00330    0.04890
 17 Cu    0.00368    0.00669    0.03853
 18 Cu   -0.00048    0.00316    0.04718
 19 Cu    0.00474   -0.00204    0.04292
 20 Cu   -0.00551   -0.00149   -0.01344
 21 Cu   -0.00890    0.02435   -0.00820
 22 Cu   -0.01043    0.01817   -0.01358
 23 Cu   -0.00028    0.00023   -0.00027
 24 Cu   -0.00061   -0.00017   -0.00009
 25 Cu   -0.00067   -0.00021    0.00028
 26 Cu   -0.00061   -0.00033   -0.00044
 27 Cu   -0.00098   -0.00040   -0.00058
 28 Cu   -0.00106   -0.00030   -0.00117
 29 Cu   -0.00069    0.00023   -0.00123
 30 Cu    0.00849    0.00209    0.04617
 31 Cu   -0.00456   -0.00712    0.03327
 32 Cu   -0.01895    0.03216    0.04926
 33 Cu   -0.00569    0.01857   -0.02996
 34 Cu   -0.00086   -0.00064   -0.00024
 35 Cu   -0.00108   -0.00038   -0.00017
 36 Cu   -0.00056   -0.00037   -0.00114
 37 Cu   -0.00102   -0.00094   -0.00045
 38 Cu    0.00460    0.00916    0.04030
 39 Cu   -0.00682    0.00046    0.04369
 40 Cu   -0.00792    0.01441   -0.02837
 41 Cu    0.00307   -0.01734    0.00128
 42 Cu    0.01340    0.01832   -0.02550
 43 Cu   -0.00024    0.00022   -0.00049
 44 Cu   -0.00018   -0.00012   -0.00034
 45 Cu   -0.00040   -0.00034   -0.00290
 46 Cu   -0.00029   -0.00052   -0.00118
 47 Cu   -0.00102   -0.00123   -0.00117
 48 H    -0.00020   -0.00257    0.00108
 49 H     0.00141   -0.00521   -0.00381
 50 H     0.00929   -0.00572    0.00012
 51 H     0.00535   -0.00867   -0.00392
 52 H     0.02016   -0.00364   -0.00673
 53 H     0.00508   -0.00726   -0.00598
 54 H     0.00660   -0.00879   -0.00820
 55 H     0.00621    0.00094    0.00267
 56 H     0.00566   -0.00555   -0.00022
 57 H     0.00746   -0.02303   -0.00751
 58 H     0.00628   -0.01520    0.00074
 59 H     0.00890   -0.00546    0.00255
 60 H     0.00485   -0.00287   -0.02163
 61 H     0.00122   -0.01093    0.00176
 62 H    -0.00087   -0.00996   -0.00272
 63 H    -0.01137   -0.03960   -0.02562
 64 H     0.01675   -0.03724    0.01112
 65 O     0.00656   -0.00724    0.00337
 66 O     0.00433   -0.00813    0.00023
 67 O     0.00180   -0.00704    0.00699
 68 O    -0.00250   -0.01074   -0.00002
 69 O    -0.00893   -0.00454    0.00173
 70 O    -0.00879   -0.00813    0.02552
 71 O     0.00617   -0.00744   -0.00771
 72 O     0.00010    0.03565    0.01419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167197    1.503395   14.201149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447717    3.721242   14.196352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733732    1.503054   14.210039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016288    3.718299   14.201815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303544    4.478523   16.302748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980949    2.293228   16.421694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731548    4.449389   16.356390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435993    2.252767   16.326243    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730201    5.932493   14.215344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015804    8.173993   14.193205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298460    5.944249   14.202838    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581451    8.177786   14.192800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584669    6.709623   16.290776    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287594    8.944959   16.298584    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013154    6.710009   16.285668    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280692    1.505939   14.219927    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579762    3.719532   14.192547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146201    4.479201   16.269342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577663    2.248770   16.287058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161956    5.949055   14.190878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445107    8.174424   14.187638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725582    8.926025   16.277502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439236    6.699375   16.284914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155262    8.929495   16.277595    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294890    1.229183   20.080541    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204030    2.106020   19.048300    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877753    2.075889   20.839979    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038771    4.062704   19.553945    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103927    3.550956   17.834167    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808995    3.536790   20.046725    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023251    4.707952   19.031497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528351    1.250547   20.745863    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364881    3.197555   19.979052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437404    5.769552   20.820760    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692224    6.459580   20.951769    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818971    8.657161   20.063829    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000366    8.736699   19.024054    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611365    7.818695   20.432868    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967909    8.449066   18.997745    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671732    5.513650   20.235059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530205    7.067531   20.534340    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506959    2.119287   19.992053    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025159    3.964520   19.334899    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091430    8.645612   19.961153    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896653    2.144086   21.020346    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019545    6.621334   21.058671    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834412    8.676442   19.996963    ( 0.0000,  0.0000,  0.0000)
  71 O      1.323463    4.405224   19.926901    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003051    6.236531   20.828647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:09  -5.73   +inf  -266.023710    3             
iter:   2  15:05:15  -5.49  -3.72  -266.023274    2             
iter:   3  15:06:20  -6.37  -3.81  -266.022679    2             
iter:   4  15:07:25  -6.92  -4.63  -266.022643    2             
iter:   5  15:08:30  -7.58  -4.88  -266.022621    2             

Converged after 5 iterations.

Dipole moment: (36.005483, 24.822044, -0.695104) |e|*Ang

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

Kinetic:       -617.666510
Potential:     +463.216632
External:        +0.000000
XC:            -122.222870
Entropy (-ST):   -0.549998
Local:          +10.925127
--------------------------
Free energy:   -266.297620
Extrapolated:  -266.022621

Fermi level: -2.88947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16478    0.23502
  0   295     -3.07377    0.21583
  0   296     -3.04374    0.20597
  0   297     -2.91886    0.14324

  1   294     -3.24920    0.24333
  1   295     -3.16477    0.23502
  1   296     -3.12295    0.22793
  1   297     -3.00148    0.18850



Forces in eV/Ang:
  0 Cu   -0.00307    0.00584    0.04223
  1 Cu    0.00461   -0.00318    0.04689
  2 Cu   -0.00381   -0.00351    0.04276
  3 Cu    0.00183   -0.00295    0.04899
  4 Cu   -0.00113   -0.00047   -0.00033
  5 Cu    0.00615    0.02526   -0.02039
  6 Cu   -0.00255   -0.00578   -0.01570
  7 Cu    0.00203    0.02300   -0.00007
  8 Cu   -0.00074   -0.00050   -0.00195
  9 Cu    0.00010   -0.00004   -0.00126
 10 Cu    0.00000   -0.00027   -0.00133
 11 Cu   -0.00033   -0.00024   -0.00172
 12 Cu   -0.00170   -0.00078   -0.00005
 13 Cu   -0.00067    0.00123   -0.00026
 14 Cu    0.00118   -0.00024   -0.00221
 15 Cu   -0.00101   -0.00152   -0.00552
 16 Cu   -0.00209    0.00324    0.04768
 17 Cu    0.00370    0.00640    0.03734
 18 Cu   -0.00051    0.00308    0.04594
 19 Cu    0.00476   -0.00231    0.04160
 20 Cu   -0.00548   -0.00173   -0.01462
 21 Cu   -0.00888    0.02416   -0.00937
 22 Cu   -0.01038    0.01797   -0.01471
 23 Cu   -0.00028   -0.00008   -0.00112
 24 Cu   -0.00051   -0.00024   -0.00109
 25 Cu   -0.00059   -0.00051   -0.00066
 26 Cu   -0.00052   -0.00041   -0.00145
 27 Cu   -0.00089   -0.00064   -0.00212
 28 Cu   -0.00093   -0.00021   -0.00260
 29 Cu   -0.00056   -0.00002   -0.00253
 30 Cu    0.00856    0.00211    0.04493
 31 Cu   -0.00451   -0.00686    0.03201
 32 Cu   -0.01893    0.03239    0.04812
 33 Cu   -0.00578    0.01880   -0.03110
 34 Cu   -0.00074   -0.00026   -0.00120
 35 Cu   -0.00099   -0.00027   -0.00114
 36 Cu   -0.00082   -0.00042   -0.00308
 37 Cu   -0.00090   -0.00063   -0.00226
 38 Cu    0.00456    0.00911    0.03904
 39 Cu   -0.00686    0.00020    0.04246
 40 Cu   -0.00794    0.01416   -0.02955
 41 Cu    0.00303   -0.01759    0.00006
 42 Cu    0.01331    0.01814   -0.02670
 43 Cu   -0.00021   -0.00007   -0.00148
 44 Cu   -0.00027   -0.00015   -0.00137
 45 Cu   -0.00038   -0.00040   -0.00354
 46 Cu   -0.00034   -0.00057   -0.00262
 47 Cu   -0.00096   -0.00104   -0.00272
 48 H    -0.00107   -0.00122    0.00059
 49 H     0.00055   -0.00559   -0.00685
 50 H     0.01445   -0.00619   -0.00066
 51 H     0.00037   -0.00862   -0.00302
 52 H     0.02023   -0.00350   -0.00667
 53 H     0.00656   -0.00656   -0.00663
 54 H     0.00813   -0.01016   -0.00705
 55 H     0.00901    0.00492    0.00368
 56 H     0.00534   -0.00424   -0.00082
 57 H     0.01182   -0.03252   -0.01009
 58 H     0.01287   -0.01779    0.00108
 59 H     0.01628   -0.00607    0.00052
 60 H     0.00857   -0.00212   -0.04202
 61 H     0.00232   -0.01188    0.00116
 62 H    -0.00105   -0.01158   -0.00569
 63 H    -0.02169   -0.06575   -0.04558
 64 H     0.02940   -0.06258    0.01800
 65 O     0.00728   -0.00867    0.00504
 66 O     0.00535   -0.00997    0.00205
 67 O     0.00443   -0.00956    0.00846
 68 O    -0.00547   -0.01365    0.00093
 69 O    -0.01604   -0.00216    0.00358
 70 O    -0.01304   -0.01247    0.03672
 71 O     0.00980   -0.01158   -0.01119
 72 O    -0.00036    0.06054    0.02209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167168    1.503379   14.201119    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447713    3.721239   14.196344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733724    1.503046   14.210029    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016274    3.718291   14.201790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303484    4.478491   16.302793    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980939    2.293269   16.421731    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731591    4.449384   16.356370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435937    2.252712   16.326104    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730187    5.932490   14.215329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015789    8.173985   14.193198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298451    5.944236   14.202837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581437    8.177773   14.192786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584649    6.709603   16.290758    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287570    8.944950   16.298556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013131    6.710002   16.285638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280679    1.505927   14.219909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579743    3.719523   14.192535    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146182    4.479185   16.269304    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577640    2.248753   16.287046    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161944    5.949048   14.190861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445094    8.174420   14.187633    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725563    8.926012   16.277442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439220    6.699354   16.284883    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155230    8.929462   16.277558    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294913    1.229040   20.080589    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204111    2.105871   19.048294    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877887    2.075741   20.840003    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038952    4.062434   19.553812    ( 0.0000,  0.0000,  0.0000)
  52 H      4.104530    3.550951   17.834131    ( 0.0000,  0.0000,  0.0000)
  53 H      0.809141    3.536572   20.046550    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023449    4.707692   19.031242    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528453    1.250425   20.745891    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365062    3.197339   19.979060    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437478    5.769156   20.820616    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692242    6.459120   20.951779    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819012    8.657003   20.063927    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000385    8.736570   19.024103    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611405    7.818395   20.432915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967903    8.448801   18.997799    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671768    5.513295   20.234960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530279    7.067171   20.534414    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507061    2.119158   19.992026    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025237    3.964300   19.334881    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091485    8.645313   19.961198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896826    2.143946   21.020370    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019467    6.620832   21.058671    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834520    8.676258   19.996922    ( 0.0000,  0.0000,  0.0000)
  71 O      1.323764    4.404941   19.926642    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003086    6.235905   20.828626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:10:14  -5.07   +inf  -266.028815    2             
iter:   2  15:11:19  -4.70  -3.35  -266.026791    2             
iter:   3  15:12:24  -5.60  -3.43  -266.022752    2             
iter:   4  15:13:30  -6.79  -4.61  -266.022708    2             
iter:   5  15:14:35  -7.39  -4.73  -266.022683    2             
iter:   6  15:15:40  -8.37  -5.06  -266.022687    2             

Converged after 6 iterations.

Dipole moment: (36.002202, 24.817471, -0.695974) |e|*Ang

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

Kinetic:       -617.713119
Potential:     +463.262389
External:        +0.000000
XC:            -122.218246
Entropy (-ST):   -0.549968
Local:          +10.921272
--------------------------
Free energy:   -266.297670
Extrapolated:  -266.022687

Fermi level: -2.88947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16478    0.23502
  0   295     -3.07375    0.21582
  0   296     -3.04371    0.20595
  0   297     -2.91884    0.14322

  1   294     -3.24917    0.24333
  1   295     -3.16480    0.23502
  1   296     -3.12297    0.22793
  1   297     -3.00159    0.18855



Forces in eV/Ang:
  0 Cu   -0.00303    0.00583    0.04352
  1 Cu    0.00465   -0.00340    0.04822
  2 Cu   -0.00381   -0.00355    0.04398
  3 Cu    0.00186   -0.00317    0.05033
  4 Cu   -0.00117   -0.00060    0.00131
  5 Cu    0.00610    0.02512   -0.01873
  6 Cu   -0.00254   -0.00589   -0.01402
  7 Cu    0.00209    0.02285    0.00153
  8 Cu   -0.00089   -0.00060   -0.00078
  9 Cu   -0.00002   -0.00008    0.00002
 10 Cu   -0.00008   -0.00027   -0.00022
 11 Cu   -0.00034   -0.00029   -0.00025
 12 Cu   -0.00123   -0.00049    0.00204
 13 Cu   -0.00033    0.00031    0.00199
 14 Cu    0.00068    0.00035    0.00042
 15 Cu   -0.00132   -0.00180   -0.00319
 16 Cu   -0.00209    0.00330    0.04907
 17 Cu    0.00368    0.00663    0.03866
 18 Cu   -0.00048    0.00317    0.04733
 19 Cu    0.00479   -0.00209    0.04297
 20 Cu   -0.00536   -0.00161   -0.01308
 21 Cu   -0.00880    0.02423   -0.00773
 22 Cu   -0.01040    0.01806   -0.01312
 23 Cu   -0.00034   -0.00002   -0.00007
 24 Cu   -0.00039   -0.00031   -0.00005
 25 Cu   -0.00037   -0.00042    0.00036
 26 Cu   -0.00045   -0.00035   -0.00016
 27 Cu   -0.00088   -0.00057    0.00046
 28 Cu   -0.00095   -0.00029    0.00012
 29 Cu   -0.00061    0.00009    0.00030
 30 Cu    0.00853    0.00211    0.04620
 31 Cu   -0.00458   -0.00705    0.03345
 32 Cu   -0.01897    0.03219    0.04956
 33 Cu   -0.00579    0.01874   -0.02940
 34 Cu   -0.00044   -0.00039   -0.00010
 35 Cu   -0.00075   -0.00031    0.00010
 36 Cu   -0.00073   -0.00030   -0.00058
 37 Cu   -0.00086   -0.00064    0.00029
 38 Cu    0.00453    0.00919    0.04046
 39 Cu   -0.00687    0.00042    0.04378
 40 Cu   -0.00806    0.01430   -0.02794
 41 Cu    0.00301   -0.01749    0.00155
 42 Cu    0.01322    0.01819   -0.02496
 43 Cu   -0.00036   -0.00002   -0.00024
 44 Cu   -0.00042   -0.00018   -0.00016
 45 Cu   -0.00041   -0.00038   -0.00063
 46 Cu   -0.00025   -0.00044    0.00016
 47 Cu   -0.00083   -0.00105    0.00005
 48 H    -0.00096   -0.00120    0.00058
 49 H     0.00060   -0.00607   -0.00761
 50 H     0.01610   -0.00696   -0.00104
 51 H    -0.00389   -0.00903   -0.00253
 52 H     0.02006   -0.00342   -0.00592
 53 H     0.00783   -0.00598   -0.00713
 54 H     0.00918   -0.01109   -0.00629
 55 H     0.00962    0.00548    0.00421
 56 H     0.00454   -0.00338   -0.00193
 57 H     0.01278   -0.03560   -0.01113
 58 H     0.01504   -0.01801    0.00148
 59 H     0.01925   -0.00665    0.00088
 60 H     0.00895   -0.00221   -0.04717
 61 H     0.00293   -0.01189    0.00104
 62 H    -0.00099   -0.01219   -0.00613
 63 H    -0.02519   -0.07163   -0.05156
 64 H     0.03399   -0.06947    0.02161
 65 O     0.00859   -0.01013    0.00786
 66 O     0.01292   -0.01375   -0.00498
 67 O     0.00458   -0.01054    0.01114
 68 O    -0.01212   -0.01725    0.00073
 69 O    -0.02703    0.00512    0.00535
 70 O    -0.02441   -0.01398    0.05635
 71 O     0.00855   -0.01306   -0.01385
 72 O    -0.00302    0.10681    0.03349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167134    1.503359   14.201084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447708    3.721235   14.196336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733715    1.503036   14.210018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016258    3.718281   14.201763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303416    4.478456   16.302849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980927    2.293312   16.421780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731638    4.449381   16.356352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435873    2.252647   16.325947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730170    5.932486   14.215314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015773    8.173975   14.193191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298439    5.944221   14.202837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581420    8.177759   14.192772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584624    6.709579   16.290743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287540    8.944940   16.298529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013104    6.709995   16.285610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280664    1.505912   14.219890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579719    3.719512   14.192524    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146160    4.479167   16.269264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577611    2.248733   16.287037    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161931    5.949042   14.190843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445079    8.174415   14.187627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725542    8.925998   16.277379    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439204    6.699331   16.284854    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155193    8.929423   16.277522    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294931    1.228890   20.080640    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204196    2.105689   19.048246    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878112    2.075554   20.840021    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039110    4.062111   19.553662    ( 0.0000,  0.0000,  0.0000)
  52 H      4.105245    3.550938   17.834081    ( 0.0000,  0.0000,  0.0000)
  53 H      0.809332    3.536319   20.046334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023699    4.707370   19.030950    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528609    1.250334   20.745941    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365268    3.197101   19.979055    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437623    5.768561   20.820409    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692345    6.458560   20.951798    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819161    8.656808   20.064029    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000455    8.736429   19.023888    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611461    7.818028   20.432966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967891    8.448469   18.997818    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671664    5.512542   20.234572    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530543    7.066423   20.534607    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507211    2.118972   19.992044    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025388    3.963998   19.334830    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091565    8.644956   19.961304    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896930    2.143712   21.020396    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019539    6.620358   21.058700    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834492    8.675996   19.997196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324115    4.404585   19.926305    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003103    6.235876   20.828791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:24  -6.32   +inf  -266.022950    2             
iter:   2  15:18:29  -7.44  -4.55  -266.022947    2             
iter:   3  15:19:34  -7.95  -4.56  -266.022931    2             

Converged after 3 iterations.

Dipole moment: (36.009670, 24.811481, -0.695729) |e|*Ang

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

Kinetic:       -617.891411
Potential:     +463.425190
External:        +0.000000
XC:            -122.194097
Entropy (-ST):   -0.549968
Local:          +10.912370
--------------------------
Free energy:   -266.297915
Extrapolated:  -266.022931

Fermi level: -2.88967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16500    0.23503
  0   295     -3.07395    0.21582
  0   296     -3.04391    0.20595
  0   297     -2.91900    0.14320

  1   294     -3.24936    0.24333
  1   295     -3.16499    0.23502
  1   296     -3.12316    0.22793
  1   297     -3.00174    0.18853



Forces in eV/Ang:
  0 Cu   -0.00291    0.00576    0.04167
  1 Cu    0.00466   -0.00369    0.04641
  2 Cu   -0.00381   -0.00361    0.04207
  3 Cu    0.00199   -0.00341    0.04844
  4 Cu   -0.00110   -0.00067    0.00126
  5 Cu    0.00614    0.02509   -0.01878
  6 Cu   -0.00259   -0.00601   -0.01410
  7 Cu    0.00215    0.02274    0.00134
  8 Cu   -0.00075   -0.00039    0.00003
  9 Cu   -0.00026   -0.00012    0.00051
 10 Cu   -0.00035   -0.00002   -0.00019
 11 Cu   -0.00038   -0.00026    0.00029
 12 Cu   -0.00098   -0.00098    0.00160
 13 Cu    0.00010    0.00111    0.00157
 14 Cu    0.00058   -0.00041    0.00052
 15 Cu   -0.00170   -0.00116   -0.00344
 16 Cu   -0.00218    0.00334    0.04731
 17 Cu    0.00357    0.00687    0.03680
 18 Cu   -0.00038    0.00320    0.04552
 19 Cu    0.00479   -0.00184    0.04120
 20 Cu   -0.00539   -0.00153   -0.01324
 21 Cu   -0.00878    0.02429   -0.00781
 22 Cu   -0.01044    0.01818   -0.01306
 23 Cu   -0.00047   -0.00022    0.00023
 24 Cu   -0.00010   -0.00030   -0.00023
 25 Cu   -0.00013   -0.00036    0.00063
 26 Cu   -0.00026   -0.00027    0.00021
 27 Cu   -0.00047   -0.00067   -0.00035
 28 Cu   -0.00002   -0.00001   -0.00098
 29 Cu   -0.00016   -0.00048   -0.00115
 30 Cu    0.00840    0.00206    0.04433
 31 Cu   -0.00472   -0.00727    0.03161
 32 Cu   -0.01911    0.03210    0.04944
 33 Cu   -0.00581    0.01870   -0.02921
 34 Cu   -0.00009   -0.00035    0.00013
 35 Cu   -0.00034   -0.00037    0.00073
 36 Cu   -0.00091   -0.00050   -0.00082
 37 Cu   -0.00050   -0.00027   -0.00016
 38 Cu    0.00451    0.00926    0.03859
 39 Cu   -0.00675    0.00066    0.04193
 40 Cu   -0.00817    0.01432   -0.02805
 41 Cu    0.00311   -0.01742    0.00143
 42 Cu    0.01322    0.01825   -0.02491
 43 Cu   -0.00034   -0.00004    0.00029
 44 Cu   -0.00075   -0.00006   -0.00006
 45 Cu   -0.00076   -0.00008   -0.00291
 46 Cu   -0.00086   -0.00078   -0.00092
 47 Cu   -0.00116   -0.00058   -0.00101
 48 H     0.00026   -0.00326    0.00131
 49 H     0.00230   -0.00714   -0.00478
 50 H     0.01232   -0.00862   -0.00006
 51 H    -0.00597   -0.01084   -0.00320
 52 H     0.02040   -0.00357   -0.00670
 53 H     0.00979   -0.00704   -0.00839
 54 H     0.01102   -0.01306   -0.00783
 55 H     0.00812    0.00063    0.00437
 56 H     0.00415   -0.00472   -0.00241
 57 H     0.00771   -0.02918   -0.00942
 58 H     0.01056   -0.01821    0.00212
 59 H     0.01340   -0.00829    0.00432
 60 H     0.00484   -0.00449   -0.02823
 61 H     0.00351   -0.01192    0.00124
 62 H    -0.00035   -0.01304   -0.00225
 63 H    -0.01625   -0.04735   -0.03397
 64 H     0.02403   -0.04790    0.01832
 65 O     0.00932   -0.01273    0.01004
 66 O     0.01786   -0.01529   -0.00911
 67 O     0.00658   -0.01674    0.01253
 68 O    -0.01627   -0.02255    0.00280
 69 O    -0.03766    0.00567    0.00784
 70 O    -0.03469   -0.01733    0.06817
 71 O     0.01614   -0.02010   -0.01970
 72 O    -0.00746    0.14326    0.04189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167095    1.503336   14.201049    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447701    3.721231   14.196332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733704    1.503026   14.210006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016240    3.718270   14.201738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303341    4.478415   16.302917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980915    2.293363   16.421840    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731689    4.449374   16.356338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435798    2.252574   16.325766    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730151    5.932480   14.215301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015756    8.173963   14.193183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298427    5.944203   14.202843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581402    8.177743   14.192758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584595    6.709550   16.290725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287510    8.944930   16.298495    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013076    6.709985   16.285574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280648    1.505895   14.219872    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579693    3.719498   14.192517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146132    4.479146   16.269217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577579    2.248711   16.287026    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161916    5.949035   14.190827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445058    8.174410   14.187621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725516    8.925982   16.277295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439181    6.699302   16.284818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155148    8.929380   16.277480    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294950    1.228717   20.080701    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204298    2.105457   19.048164    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878422    2.075307   20.840038    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039226    4.061713   19.553490    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106103    3.550900   17.833987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.809591    3.536018   20.046060    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024026    4.706956   19.030604    ( 0.0000,  0.0000,  0.0000)
  55 H      4.528821    1.250248   20.746023    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365504    3.196829   19.979034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437822    5.767762   20.820137    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692522    6.457872   20.951832    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819403    8.656554   20.064161    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000558    8.736257   19.023476    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611541    7.817578   20.433027    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967877    8.448045   18.997822    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671446    5.511457   20.233947    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530974    7.065341   20.534929    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507425    2.118698   19.992132    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025663    3.963590   19.334715    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091692    8.644482   19.961498    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896921    2.143319   21.020442    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019875    6.619924   21.058785    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834221    8.675613   19.997946    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324578    4.404088   19.925830    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003068    6.236848   20.829250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:32  -5.60   +inf  -266.023646    2             
iter:   2  15:25:37  -5.81  -3.86  -266.023349    2             
iter:   3  15:26:43  -6.63  -3.89  -266.023057    2             
iter:   4  15:27:48  -6.09  -4.48  -266.023090    2             
iter:   5  15:28:53  -7.18  -4.53  -266.023072    2             
iter:   6  15:29:58  -7.09  -4.82  -266.023062    2             
iter:   7  15:31:03  -7.60  -4.77  -266.023038    2             

Converged after 7 iterations.

Dipole moment: (36.036964, 24.803820, -0.697680) |e|*Ang

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

Kinetic:       -617.828414
Potential:     +463.352970
External:        +0.000000
XC:            -122.191496
Entropy (-ST):   -0.549957
Local:          +10.918879
--------------------------
Free energy:   -266.298017
Extrapolated:  -266.023038

Fermi level: -2.89069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16611    0.23504
  0   295     -3.07494    0.21581
  0   296     -3.04488    0.20593
  0   297     -2.92003    0.14321

  1   294     -3.25042    0.24333
  1   295     -3.16607    0.23503
  1   296     -3.12420    0.22794
  1   297     -3.00282    0.18855



Forces in eV/Ang:
  0 Cu   -0.00315    0.00589    0.04408
  1 Cu    0.00468   -0.00326    0.04864
  2 Cu   -0.00383   -0.00350    0.04446
  3 Cu    0.00178   -0.00305    0.05075
  4 Cu   -0.00132   -0.00063    0.00108
  5 Cu    0.00609    0.02511   -0.01889
  6 Cu   -0.00251   -0.00591   -0.01426
  7 Cu    0.00201    0.02286    0.00143
  8 Cu   -0.00111   -0.00069   -0.00086
  9 Cu    0.00018   -0.00004    0.00037
 10 Cu    0.00026   -0.00016    0.00001
 11 Cu   -0.00024   -0.00042    0.00026
 12 Cu   -0.00055   -0.00013    0.00331
 13 Cu   -0.00072   -0.00055    0.00386
 14 Cu   -0.00037    0.00052    0.00218
 15 Cu   -0.00111   -0.00130   -0.00116
 16 Cu   -0.00200    0.00325    0.04947
 17 Cu    0.00378    0.00651    0.03903
 18 Cu   -0.00056    0.00314    0.04775
 19 Cu    0.00480   -0.00224    0.04347
 20 Cu   -0.00536   -0.00167   -0.01322
 21 Cu   -0.00881    0.02425   -0.00789
 22 Cu   -0.01043    0.01798   -0.01340
 23 Cu   -0.00022   -0.00009    0.00012
 24 Cu   -0.00040   -0.00035    0.00004
 25 Cu   -0.00049   -0.00061    0.00073
 26 Cu   -0.00057   -0.00040    0.00015
 27 Cu   -0.00110   -0.00099    0.00193
 28 Cu   -0.00139   -0.00009    0.00220
 29 Cu   -0.00075   -0.00000    0.00302
 30 Cu    0.00867    0.00218    0.04669
 31 Cu   -0.00452   -0.00693    0.03390
 32 Cu   -0.01896    0.03216    0.04924
 33 Cu   -0.00573    0.01880   -0.02963
 34 Cu   -0.00065   -0.00025    0.00043
 35 Cu   -0.00110   -0.00028    0.00050
 36 Cu   -0.00039   -0.00060    0.00067
 37 Cu   -0.00098   -0.00042    0.00186
 38 Cu    0.00452    0.00913    0.04083
 39 Cu   -0.00697    0.00030    0.04419
 40 Cu   -0.00802    0.01436   -0.02816
 41 Cu    0.00289   -0.01747    0.00142
 42 Cu    0.01321    0.01811   -0.02517
 43 Cu   -0.00045   -0.00003   -0.00001
 44 Cu   -0.00038   -0.00032   -0.00016
 45 Cu   -0.00005   -0.00010    0.00407
 46 Cu    0.00000   -0.00095    0.00231
 47 Cu   -0.00088   -0.00098    0.00223
 48 H     0.00382   -0.00944    0.00158
 49 H     0.00388   -0.00616    0.00371
 50 H    -0.00078   -0.00590    0.00171
 51 H    -0.00141   -0.00859   -0.00235
 52 H     0.01933   -0.00382   -0.00773
 53 H     0.00693   -0.00712   -0.00592
 54 H     0.00765   -0.00893   -0.00782
 55 H     0.00130   -0.01302   -0.00116
 56 H     0.00495   -0.00509    0.00013
 57 H    -0.00366   -0.00344   -0.00203
 58 H    -0.00598   -0.01729   -0.00049
 59 H    -0.00374   -0.00683    0.00310
 60 H    -0.00445   -0.00630    0.02664
 61 H     0.00234   -0.00984    0.00086
 62 H     0.00088   -0.00917    0.00630
 63 H     0.01598    0.02148    0.02527
 64 H    -0.01387    0.01594   -0.00757
 65 O    -0.00216    0.00086   -0.00421
 66 O     0.01937   -0.00621    0.00043
 67 O    -0.00524   -0.00907   -0.00280
 68 O     0.01301    0.00642    0.00051
 69 O     0.01837   -0.02535   -0.00457
 70 O     0.01179    0.00325   -0.02980
 71 O    -0.00196   -0.00417   -0.00686
 72 O     0.00042   -0.08560   -0.02161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167046    1.503307   14.201007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447695    3.721226   14.196331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733695    1.503014   14.209995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016219    3.718254   14.201717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303260    4.478371   16.303016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980897    2.293409   16.421934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731736    4.449370   16.356341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435710    2.252489   16.325572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730129    5.932475   14.215287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015735    8.173948   14.193175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298410    5.944179   14.202854    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581378    8.177724   14.192747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584557    6.709511   16.290725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287468    8.944918   16.298481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013041    6.709974   16.285566    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280626    1.505875   14.219858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579657    3.719482   14.192515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146100    4.479119   16.269178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577538    2.248685   16.287033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161896    5.949028   14.190811    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445034    8.174401   14.187614    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725489    8.925967   16.277249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439158    6.699265   16.284804    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155095    8.929327   16.277457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295003    1.228460   20.080776    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204436    2.105170   19.048114    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878725    2.075008   20.840068    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039328    4.061232   19.553287    ( 0.0000,  0.0000,  0.0000)
  52 H      4.107135    3.550858   17.833876    ( 0.0000,  0.0000,  0.0000)
  53 H      0.809914    3.535651   20.045731    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024424    4.706461   19.030185    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529044    1.250046   20.746092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365787    3.196501   19.979009    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437989    5.766929   20.819845    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692646    6.457026   20.951861    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819613    8.656239   20.064322    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000622    8.736027   19.023302    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611644    7.817041   20.433094    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967871    8.447539   18.997881    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671372    5.510568   20.233544    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531282    7.064400   20.535183    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507620    2.118431   19.992183    ( 0.0000,  0.0000,  0.0000)
  66 O      4.026111    3.963113   19.334589    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091772    8.643926   19.961668    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897027    2.142987   21.020489    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020046    6.619259   21.058829    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834056    8.675259   19.998430    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325028    4.403551   19.925291    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003034    6.237053   20.829516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:33:52  -5.71   +inf  -266.023342    2             
iter:   2  15:34:57  -5.98  -3.90  -266.023271    2             
iter:   3  15:36:02  -6.61  -4.00  -266.023001    2             
iter:   4  15:37:08  -6.60  -4.42  -266.022978    2             
iter:   5  15:38:13  -7.13  -4.64  -266.022999    2             
iter:   6  15:39:18  -7.33  -4.64  -266.022982    2             
iter:   7  15:40:23  -7.59  -5.06  -266.022973    2             

Converged after 7 iterations.

Dipole moment: (36.053201, 24.793807, -0.697807) |e|*Ang

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

Kinetic:       -617.832293
Potential:     +463.349570
External:        +0.000000
XC:            -122.185463
Entropy (-ST):   -0.549954
Local:          +10.920190
--------------------------
Free energy:   -266.297950
Extrapolated:  -266.022973

Fermi level: -2.89114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16654    0.23503
  0   295     -3.07539    0.21581
  0   296     -3.04534    0.20594
  0   297     -2.92047    0.14320

  1   294     -3.25089    0.24333
  1   295     -3.16652    0.23503
  1   296     -3.12465    0.22794
  1   297     -3.00326    0.18855



Forces in eV/Ang:
  0 Cu   -0.00291    0.00574    0.04210
  1 Cu    0.00464   -0.00372    0.04679
  2 Cu   -0.00377   -0.00363    0.04254
  3 Cu    0.00207   -0.00345    0.04891
  4 Cu   -0.00122   -0.00070    0.00122
  5 Cu    0.00625    0.02500   -0.01900
  6 Cu   -0.00260   -0.00598   -0.01397
  7 Cu    0.00207    0.02268    0.00129
  8 Cu   -0.00124   -0.00021   -0.00056
  9 Cu   -0.00038    0.00013    0.00048
 10 Cu    0.00024    0.00017   -0.00012
 11 Cu    0.00004   -0.00042   -0.00006
 12 Cu    0.00053    0.00004    0.00051
 13 Cu   -0.00108   -0.00107    0.00184
 14 Cu   -0.00134    0.00010   -0.00012
 15 Cu   -0.00125   -0.00120   -0.00290
 16 Cu   -0.00222    0.00336    0.04780
 17 Cu    0.00355    0.00690    0.03731
 18 Cu   -0.00035    0.00322    0.04598
 19 Cu    0.00475   -0.00181    0.04165
 20 Cu   -0.00548   -0.00169   -0.01314
 21 Cu   -0.00871    0.02442   -0.00770
 22 Cu   -0.01056    0.01814   -0.01281
 23 Cu   -0.00046   -0.00041   -0.00006
 24 Cu    0.00002   -0.00030   -0.00030
 25 Cu    0.00006   -0.00085    0.00064
 26 Cu   -0.00055   -0.00059    0.00011
 27 Cu   -0.00069   -0.00109   -0.00035
 28 Cu   -0.00114   -0.00001    0.00036
 29 Cu   -0.00053    0.00040    0.00093
 30 Cu    0.00836    0.00205    0.04482
 31 Cu   -0.00477   -0.00731    0.03208
 32 Cu   -0.01924    0.03198    0.04926
 33 Cu   -0.00578    0.01888   -0.02913
 34 Cu   -0.00041   -0.00000    0.00048
 35 Cu   -0.00080   -0.00004    0.00089
 36 Cu   -0.00053   -0.00056   -0.00221
 37 Cu   -0.00041   -0.00046   -0.00075
 38 Cu    0.00453    0.00929    0.03920
 39 Cu   -0.00669    0.00072    0.04236
 40 Cu   -0.00815    0.01430   -0.02808
 41 Cu    0.00309   -0.01744    0.00131
 42 Cu    0.01320    0.01820   -0.02482
 43 Cu   -0.00073   -0.00049    0.00025
 44 Cu   -0.00076   -0.00042   -0.00029
 45 Cu   -0.00022    0.00007    0.00253
 46 Cu   -0.00055   -0.00094    0.00034
 47 Cu   -0.00087   -0.00075    0.00052
 48 H     0.00514   -0.01202    0.00194
 49 H     0.00540   -0.00652    0.00813
 50 H    -0.00836   -0.00572    0.00323
 51 H     0.00861   -0.00991   -0.00502
 52 H     0.01921   -0.00419   -0.00845
 53 H     0.00623   -0.00975   -0.00612
 54 H     0.00686   -0.00828   -0.01179
 55 H    -0.00152   -0.01941   -0.00252
 56 H     0.00617   -0.00804    0.00163
 57 H    -0.01082    0.00996    0.00198
 58 H    -0.01489   -0.01703   -0.00103
 59 H    -0.01585   -0.00732    0.00480
 60 H    -0.00943   -0.00829    0.05623
 61 H     0.00158   -0.00959    0.00097
 62 H     0.00148   -0.00866    0.01096
 63 H     0.03188    0.05707    0.05504
 64 H    -0.03444    0.05249   -0.01980
 65 O    -0.00501    0.00290   -0.00893
 66 O     0.00819   -0.00167    0.00478
 67 O    -0.00737   -0.00948   -0.00805
 68 O     0.02342    0.01193    0.00111
 69 O     0.03574   -0.03943   -0.00777
 70 O     0.03093    0.00712   -0.06167
 71 O     0.00054   -0.00352   -0.00464
 72 O     0.00425   -0.15957   -0.03946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166983    1.503275   14.200958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447686    3.721222   14.196334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733688    1.503004   14.209983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016198    3.718234   14.201695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303182    4.478327   16.303121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980868    2.293444   16.422045    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731771    4.449364   16.356341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435609    2.252390   16.325347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730102    5.932465   14.215273    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015714    8.173929   14.193165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298394    5.944147   14.202872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581349    8.177698   14.192737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584511    6.709461   16.290722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287414    8.944906   16.298472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013001    6.709966   16.285567    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280601    1.505855   14.219847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579613    3.719466   14.192522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146064    4.479085   16.269119    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577490    2.248655   16.287034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161869    5.949016   14.190798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445003    8.174389   14.187604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725460    8.925952   16.277227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439131    6.699217   16.284794    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155032    8.929267   16.277440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295104    1.228089   20.080870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204628    2.104821   19.048139    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878949    2.074657   20.840127    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039509    4.060650   19.553023    ( 0.0000,  0.0000,  0.0000)
  52 H      4.108352    3.550815   17.833757    ( 0.0000,  0.0000,  0.0000)
  53 H      0.810299    3.535189   20.045341    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024890    4.705885   19.029652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529251    1.249660   20.746136    ( 0.0000,  0.0000,  0.0000)
  56 H      4.366132    3.196082   19.978995    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438054    5.766188   20.819571    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692630    6.456015   20.951881    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819673    8.655854   20.064528    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000597    8.735718   19.023661    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611763    7.816413   20.433170    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967879    8.446951   18.998045    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671603    5.510221   20.233659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531263    7.063957   20.535248    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507765    2.118191   19.992149    ( 0.0000,  0.0000,  0.0000)
  66 O      4.026636    3.962603   19.334491    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091783    8.643279   19.961761    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897353    2.142772   21.020541    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019879    6.618216   21.058800    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834185    8.674974   19.998331    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325490    4.402977   19.924703    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003036    6.235743   20.829409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:11  -5.78   +inf  -266.023583    3             
iter:   2  15:44:16  -6.28  -4.06  -266.023434    2             
iter:   3  15:45:21  -6.94  -4.15  -266.023357    2             
iter:   4  15:46:27  -6.52  -4.53  -266.023326    2             
iter:   5  15:47:32  -7.70  -4.65  -266.023308    2             

Converged after 5 iterations.

Dipole moment: (36.046783, 24.782465, -0.697443) |e|*Ang

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

Kinetic:       -617.777020
Potential:     +463.301956
External:        +0.000000
XC:            -122.196108
Entropy (-ST):   -0.549963
Local:          +10.922846
--------------------------
Free energy:   -266.298290
Extrapolated:  -266.023308

Fermi level: -2.89125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16669    0.23504
  0   295     -3.07552    0.21582
  0   296     -3.04546    0.20594
  0   297     -2.92060    0.14321

  1   294     -3.25100    0.24333
  1   295     -3.16665    0.23503
  1   296     -3.12478    0.22794
  1   297     -3.00331    0.18852



Forces in eV/Ang:
  0 Cu   -0.00291    0.00575    0.04101
  1 Cu    0.00460   -0.00359    0.04570
  2 Cu   -0.00372   -0.00360    0.04141
  3 Cu    0.00210   -0.00333    0.04774
  4 Cu   -0.00115   -0.00062    0.00044
  5 Cu    0.00639    0.02506   -0.01962
  6 Cu   -0.00272   -0.00596   -0.01474
  7 Cu    0.00201    0.02271    0.00068
  8 Cu   -0.00072   -0.00021   -0.00007
  9 Cu   -0.00020    0.00008    0.00033
 10 Cu    0.00008   -0.00005    0.00004
 11 Cu   -0.00019   -0.00028    0.00002
 12 Cu   -0.00010   -0.00029   -0.00144
 13 Cu   -0.00113   -0.00009   -0.00049
 14 Cu   -0.00097   -0.00076   -0.00192
 15 Cu   -0.00106   -0.00097   -0.00452
 16 Cu   -0.00224    0.00331    0.04673
 17 Cu    0.00354    0.00676    0.03621
 18 Cu   -0.00034    0.00317    0.04488
 19 Cu    0.00471   -0.00194    0.04057
 20 Cu   -0.00563   -0.00180   -0.01372
 21 Cu   -0.00878    0.02436   -0.00837
 22 Cu   -0.01061    0.01810   -0.01352
 23 Cu   -0.00036   -0.00023    0.00022
 24 Cu   -0.00008   -0.00030   -0.00000
 25 Cu   -0.00014   -0.00047    0.00059
 26 Cu   -0.00052   -0.00052    0.00032
 27 Cu   -0.00042   -0.00035   -0.00263
 28 Cu   -0.00034   -0.00024   -0.00264
 29 Cu   -0.00020    0.00039   -0.00279
 30 Cu    0.00832    0.00208    0.04372
 31 Cu   -0.00477   -0.00718    0.03097
 32 Cu   -0.01937    0.03202    0.04854
 33 Cu   -0.00579    0.01900   -0.02987
 34 Cu   -0.00045   -0.00026    0.00043
 35 Cu   -0.00054   -0.00003    0.00057
 36 Cu   -0.00035   -0.00041   -0.00382
 37 Cu   -0.00006   -0.00086   -0.00269
 38 Cu    0.00454    0.00926    0.03793
 39 Cu   -0.00664    0.00060    0.04127
 40 Cu   -0.00812    0.01418   -0.02877
 41 Cu    0.00315   -0.01750    0.00084
 42 Cu    0.01327    0.01817   -0.02556
 43 Cu   -0.00042   -0.00021    0.00024
 44 Cu   -0.00047   -0.00025    0.00004
 45 Cu   -0.00045    0.00004   -0.00266
 46 Cu   -0.00081   -0.00066   -0.00287
 47 Cu   -0.00102   -0.00058   -0.00238
 48 H     0.00327   -0.00948    0.00140
 49 H     0.00507   -0.00740    0.00553
 50 H    -0.00462   -0.00661    0.00326
 51 H     0.01734   -0.01259   -0.00847
 52 H     0.01969   -0.00431   -0.00788
 53 H     0.00749   -0.01206   -0.00819
 54 H     0.00827   -0.01052   -0.01545
 55 H     0.00216   -0.01389   -0.00010
 56 H     0.00806   -0.01056    0.00197
 57 H    -0.00727    0.00103   -0.00022
 58 H    -0.00877   -0.01976   -0.00027
 59 H    -0.01342   -0.00891    0.00417
 60 H    -0.00543   -0.00838    0.03718
 61 H     0.00182   -0.01174    0.00090
 62 H     0.00121   -0.01156    0.00835
 63 H     0.02156    0.02960    0.03476
 64 H    -0.02324    0.02918   -0.01324
 65 O    -0.00298   -0.00119   -0.00899
 66 O    -0.00237   -0.00786   -0.00308
 67 O    -0.00222   -0.01553   -0.00668
 68 O     0.02177    0.00334    0.00449
 69 O     0.02660   -0.04070   -0.00436
 70 O     0.03180   -0.00344   -0.05085
 71 O     0.01535   -0.01519   -0.01280
 72 O     0.00375   -0.13616   -0.03073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166911    1.503241   14.200908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447675    3.721219   14.196341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733683    1.502994   14.209972    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016175    3.718210   14.201674    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303102    4.478279   16.303210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980825    2.293477   16.422152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731794    4.449348   16.356318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435494    2.252279   16.325068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730071    5.932453   14.215260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015692    8.173906   14.193154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298376    5.944109   14.202897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581313    8.177666   14.192730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584461    6.709407   16.290688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287355    8.944891   16.298431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012957    6.709962   16.285535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280570    1.505831   14.219841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579563    3.719449   14.192536    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146024    4.479047   16.269014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577442    2.248614   16.287003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161837    5.949001   14.190787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444967    8.174373   14.187595    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725425    8.925938   16.277175    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439093    6.699162   16.284750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154957    8.929199   16.277395    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295244    1.227604   20.080981    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204881    2.104383   19.048229    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879118    2.074227   20.840224    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039896    4.059916   19.552655    ( 0.0000,  0.0000,  0.0000)
  52 H      4.109807    3.550729   17.833559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.810775    3.534583   20.044853    ( 0.0000,  0.0000,  0.0000)
  54 H      1.025456    4.705182   19.028933    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529484    1.249109   20.746179    ( 0.0000,  0.0000,  0.0000)
  56 H      4.366574    3.195534   19.979002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438032    5.765455   20.819293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692509    6.454766   20.951898    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819575    8.655362   20.064784    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000507    8.735308   19.024462    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611905    7.815645   20.433256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967902    8.446225   18.998308    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672091    5.510226   20.234185    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530968    7.063859   20.535156    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507876    2.117937   19.992008    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027135    3.961995   19.334352    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091767    8.642447   19.961776    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897938    2.142596   21.020646    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019395    6.616687   21.058720    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834692    8.674646   19.997628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.326137    4.402220   19.923962    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003083    6.232815   20.828938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:31  -5.05   +inf  -266.027248    3             
iter:   2  15:53:36  -4.95  -3.43  -266.025949    2             
iter:   3  15:54:41  -5.75  -3.52  -266.023748    2             
iter:   4  15:55:47  -5.95  -4.20  -266.023618    3             
iter:   5  15:56:52  -6.90  -4.34  -266.023582    2             
iter:   6  15:57:57  -6.54  -4.25  -266.023561    2             
iter:   7  15:59:02  -7.26  -4.85  -266.023573    2             
iter:   8  16:00:07  -7.81  -5.04  -266.023585    2             

Converged after 8 iterations.

Dipole moment: (36.019512, 24.768331, -0.697006) |e|*Ang

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

Kinetic:       -617.848267
Potential:     +463.378385
External:        +0.000000
XC:            -122.204640
Entropy (-ST):   -0.549917
Local:          +10.925896
--------------------------
Free energy:   -266.298543
Extrapolated:  -266.023585

Fermi level: -2.89026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16568    0.23504
  0   295     -3.07448    0.21580
  0   296     -3.04443    0.20593
  0   297     -2.91955    0.14318

  1   294     -3.24992    0.24333
  1   295     -3.16568    0.23504
  1   296     -3.12378    0.22794
  1   297     -3.00241    0.18857



Forces in eV/Ang:
  0 Cu   -0.00277    0.00564    0.04272
  1 Cu    0.00461   -0.00378    0.04744
  2 Cu   -0.00372   -0.00370    0.04317
  3 Cu    0.00227   -0.00349    0.04964
  4 Cu   -0.00132   -0.00067    0.00196
  5 Cu    0.00632    0.02489   -0.01808
  6 Cu   -0.00265   -0.00603   -0.01322
  7 Cu    0.00201    0.02254    0.00191
  8 Cu   -0.00117   -0.00038   -0.00011
  9 Cu   -0.00044    0.00007    0.00071
 10 Cu   -0.00004    0.00001    0.00020
 11 Cu   -0.00002   -0.00029    0.00080
 12 Cu    0.00090   -0.00002    0.00218
 13 Cu   -0.00073   -0.00073    0.00301
 14 Cu   -0.00184    0.00029    0.00148
 15 Cu   -0.00181   -0.00091   -0.00056
 16 Cu   -0.00239    0.00344    0.04848
 17 Cu    0.00341    0.00697    0.03797
 18 Cu   -0.00020    0.00332    0.04670
 19 Cu    0.00469   -0.00178    0.04230
 20 Cu   -0.00556   -0.00179   -0.01247
 21 Cu   -0.00878    0.02448   -0.00692
 22 Cu   -0.01065    0.01813   -0.01203
 23 Cu   -0.00048   -0.00025    0.00038
 24 Cu   -0.00015   -0.00046    0.00019
 25 Cu   -0.00001   -0.00078    0.00107
 26 Cu   -0.00030   -0.00054    0.00069
 27 Cu   -0.00035   -0.00091    0.00182
 28 Cu   -0.00020   -0.00019    0.00137
 29 Cu   -0.00032    0.00001    0.00152
 30 Cu    0.00819    0.00199    0.04540
 31 Cu   -0.00494   -0.00735    0.03286
 32 Cu   -0.01938    0.03181    0.04985
 33 Cu   -0.00574    0.01899   -0.02809
 34 Cu   -0.00016   -0.00005    0.00098
 35 Cu   -0.00063   -0.00013    0.00131
 36 Cu   -0.00051   -0.00053    0.00103
 37 Cu   -0.00018   -0.00043    0.00168
 38 Cu    0.00455    0.00942    0.03978
 39 Cu   -0.00650    0.00078    0.04303
 40 Cu   -0.00817    0.01431   -0.02727
 41 Cu    0.00307   -0.01745    0.00197
 42 Cu    0.01325    0.01815   -0.02391
 43 Cu   -0.00064   -0.00029    0.00065
 44 Cu   -0.00084   -0.00040    0.00040
 45 Cu   -0.00096   -0.00004    0.00079
 46 Cu   -0.00105   -0.00099    0.00159
 47 Cu   -0.00100   -0.00090    0.00193
 48 H    -0.00123   -0.00054    0.00010
 49 H     0.00106   -0.00650   -0.00552
 50 H     0.00980   -0.00591   -0.00004
 51 H     0.01975   -0.01127   -0.00923
 52 H     0.01786   -0.00446   -0.00493
 53 H     0.00597   -0.01029   -0.00766
 54 H     0.00641   -0.00911   -0.01291
 55 H     0.00840    0.00431    0.00454
 56 H     0.00679   -0.00783   -0.00024
 57 H     0.00898   -0.02744   -0.00834
 58 H     0.00919   -0.01638    0.00081
 59 H     0.00859   -0.00731    0.00081
 60 H     0.00566   -0.00312   -0.03110
 61 H     0.00113   -0.01198    0.00142
 62 H    -0.00053   -0.01178   -0.00398
 63 H    -0.01895   -0.05498   -0.03807
 64 H     0.02210   -0.04934    0.01386
 65 O     0.00826   -0.01069    0.00559
 66 O    -0.00846   -0.00944   -0.00340
 67 O    -0.00162   -0.00267    0.00851
 68 O    -0.00723   -0.01525   -0.00222
 69 O    -0.01231    0.00094    0.00120
 70 O    -0.00664   -0.00517    0.03725
 71 O     0.00045   -0.00298   -0.00434
 72 O     0.00123    0.06114    0.02353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166822    1.503200   14.200856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447657    3.721217   14.196359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733676    1.502983   14.209964    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016151    3.718182   14.201665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303033    4.478229   16.303332    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980771    2.293501   16.422302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731790    4.449335   16.356315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435352    2.252155   16.324778    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730033    5.932437   14.215252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015667    8.173877   14.193147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298358    5.944059   14.202937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581273    8.177627   14.192734    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584405    6.709338   16.290681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287294    8.944873   16.298411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012909    6.709958   16.285525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280538    1.505807   14.219849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579503    3.719430   14.192569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145976    4.479000   16.268925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577390    2.248566   16.286998    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161796    5.948982   14.190786    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444917    8.174351   14.187591    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725376    8.925924   16.277134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439040    6.699092   16.284729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154867    8.929118   16.277377    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295365    1.227109   20.081095    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205153    2.103849   19.048239    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879430    2.073710   20.840319    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040569    4.059012   19.552146    ( 0.0000,  0.0000,  0.0000)
  52 H      4.111527    3.550596   17.833323    ( 0.0000,  0.0000,  0.0000)
  53 H      0.811341    3.533825   20.044251    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026119    4.704344   19.028023    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529840    1.248619   20.746287    ( 0.0000,  0.0000,  0.0000)
  56 H      4.367119    3.194863   19.979003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438141    5.764321   20.818892    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692522    6.453273   20.951926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819601    8.654762   20.065053    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000500    8.734851   19.024816    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612064    7.814700   20.433362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967918    8.445325   18.998514    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672307    5.509436   20.234159    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530992    7.063045   20.535265    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508105    2.117526   19.991949    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027513    3.961240   19.334155    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091728    8.641573   19.961914    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898420    2.142200   21.020717    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019088    6.615163   21.058657    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835105    8.674243   19.997462    ( 0.0000,  0.0000,  0.0000)
  71 O      1.326796    4.401415   19.923152    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003145    6.230760   20.828807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:51  -5.53   +inf  -266.023812    3             
iter:   2  16:02:56  -6.34  -4.03  -266.023762    2             
iter:   3  16:04:02  -6.99  -4.18  -266.023656    2             
iter:   4  16:05:07  -6.78  -4.42  -266.023653    2             
iter:   5  16:06:12  -6.73  -4.53  -266.023671    2             
iter:   6  16:07:17  -7.46  -4.70  -266.023657    2             

Converged after 6 iterations.

Dipole moment: (36.005037, 24.752035, -0.695901) |e|*Ang

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

Kinetic:       -617.969265
Potential:     +463.495295
External:        +0.000000
XC:            -122.196745
Entropy (-ST):   -0.549915
Local:          +10.922014
--------------------------
Free energy:   -266.298615
Extrapolated:  -266.023657

Fermi level: -2.88989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16541    0.23505
  0   295     -3.07410    0.21580
  0   296     -3.04405    0.20592
  0   297     -2.91916    0.14316

  1   294     -3.24961    0.24333
  1   295     -3.16533    0.23504
  1   296     -3.12344    0.22794
  1   297     -3.00201    0.18855



Forces in eV/Ang:
  0 Cu   -0.00275    0.00568    0.04100
  1 Cu    0.00459   -0.00372    0.04580
  2 Cu   -0.00370   -0.00366    0.04146
  3 Cu    0.00234   -0.00345    0.04791
  4 Cu   -0.00123   -0.00059    0.00113
  5 Cu    0.00662    0.02500   -0.01921
  6 Cu   -0.00275   -0.00592   -0.01396
  7 Cu    0.00194    0.02260    0.00105
  8 Cu   -0.00090   -0.00022    0.00059
  9 Cu   -0.00004    0.00009    0.00105
 10 Cu    0.00039   -0.00004    0.00092
 11 Cu    0.00004   -0.00032    0.00066
 12 Cu    0.00113    0.00045   -0.00049
 13 Cu   -0.00191   -0.00177    0.00056
 14 Cu   -0.00271   -0.00003   -0.00212
 15 Cu   -0.00125   -0.00143   -0.00128
 16 Cu   -0.00239    0.00335    0.04695
 17 Cu    0.00338    0.00690    0.03641
 18 Cu   -0.00019    0.00319    0.04512
 19 Cu    0.00468   -0.00181    0.04070
 20 Cu   -0.00585   -0.00203   -0.01320
 21 Cu   -0.00868    0.02442   -0.00759
 22 Cu   -0.01087    0.01794   -0.01276
 23 Cu   -0.00015   -0.00030    0.00092
 24 Cu   -0.00026   -0.00031    0.00096
 25 Cu   -0.00036   -0.00087    0.00134
 26 Cu   -0.00061   -0.00062    0.00134
 27 Cu   -0.00025   -0.00007    0.00113
 28 Cu   -0.00015   -0.00049    0.00113
 29 Cu   -0.00038    0.00096    0.00037
 30 Cu    0.00814    0.00203    0.04380
 31 Cu   -0.00500   -0.00730    0.03102
 32 Cu   -0.01968    0.03193    0.04876
 33 Cu   -0.00580    0.01928   -0.02905
 34 Cu   -0.00072    0.00006    0.00157
 35 Cu   -0.00107   -0.00000    0.00136
 36 Cu    0.00004   -0.00048   -0.00146
 37 Cu    0.00060   -0.00144   -0.00009
 38 Cu    0.00452    0.00936    0.03802
 39 Cu   -0.00646    0.00077    0.04134
 40 Cu   -0.00817    0.01414   -0.02829
 41 Cu    0.00326   -0.01749    0.00119
 42 Cu    0.01332    0.01797   -0.02483
 43 Cu   -0.00053   -0.00038    0.00105
 44 Cu   -0.00032   -0.00037    0.00120
 45 Cu   -0.00122    0.00020    0.00107
 46 Cu   -0.00093   -0.00034    0.00085
 47 Cu   -0.00067   -0.00066    0.00276
 48 H    -0.00225    0.00079   -0.00027
 49 H     0.00012   -0.00730   -0.00914
 50 H     0.01662   -0.00653   -0.00126
 51 H     0.00795   -0.01067   -0.00729
 52 H     0.01734   -0.00496   -0.00532
 53 H     0.00636   -0.00911   -0.00862
 54 H     0.00717   -0.01069   -0.01044
 55 H     0.01021    0.00815    0.00570
 56 H     0.00629   -0.00629   -0.00210
 57 H     0.01567   -0.04029   -0.01248
 58 H     0.01900   -0.01642    0.00148
 59 H     0.02287   -0.00755   -0.00073
 60 H     0.00977   -0.00202   -0.05639
 61 H     0.00109   -0.01313    0.00173
 62 H    -0.00081   -0.01288   -0.00701
 63 H    -0.03361   -0.08703   -0.06540
 64 H     0.04088   -0.08301    0.02500
 65 O     0.01147   -0.01394    0.01003
 66 O     0.00963   -0.01271    0.00184
 67 O    -0.00070    0.00082    0.01259
 68 O    -0.01879   -0.02019   -0.00360
 69 O    -0.03194    0.01860    0.00369
 70 O    -0.03013   -0.00706    0.07035
 71 O    -0.00751    0.00093   -0.00517
 72 O    -0.00273    0.14204    0.04179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166715    1.503155   14.200812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447637    3.721217   14.196393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733676    1.502972   14.209973    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016128    3.718148   14.201668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302980    4.478185   16.303449    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980685    2.293495   16.422462    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731743    4.449317   16.356274    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435185    2.252004   16.324461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729992    5.932417   14.215258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015638    8.173842   14.193156    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298334    5.943995   14.202999    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581222    8.177577   14.192760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584344    6.709267   16.290693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287228    8.944847   16.298411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012853    6.709968   16.285522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280494    1.505782   14.219882    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579426    3.719412   14.192625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145930    4.478944   16.268814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577345    2.248495   16.286992    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161746    5.948957   14.190803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444863    8.174322   14.187608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725307    8.925914   16.277113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438972    6.699015   16.284724    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154764    8.929025   16.277406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295450    1.226625   20.081205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205432    2.103195   19.048098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880011    2.073089   20.840390    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041370    4.057919   19.551493    ( 0.0000,  0.0000,  0.0000)
  52 H      4.113537    3.550456   17.833134    ( 0.0000,  0.0000,  0.0000)
  53 H      0.812016    3.532913   20.043502    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026906    4.703326   19.026935    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530359    1.248262   20.746485    ( 0.0000,  0.0000,  0.0000)
  56 H      4.367774    3.194061   19.978960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438505    5.762525   20.818286    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692845    6.451503   20.951978    ( 0.0000,  0.0000,  0.0000)
  59 H      2.819999    8.654037   20.065311    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000652    8.734358   19.024256    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612245    7.813542   20.433495    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967922    8.444214   18.998606    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671982    5.507237   20.233065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531679    7.060883   20.535777    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508519    2.116888   19.992052    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028046    3.960245   19.333953    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091679    8.640710   19.962257    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898595    2.141482   21.020720    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019297    6.613928   21.058655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835033    8.673726   19.998438    ( 0.0000,  0.0000,  0.0000)
  71 O      1.327346    4.400617   19.922249    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003158    6.230996   20.829354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:11  -5.23   +inf  -266.024538    3             
iter:   2  16:12:16  -6.60  -4.03  -266.024350    2             
iter:   3  16:13:21  -6.43  -4.10  -266.024322    2             
iter:   4  16:14:26  -5.62  -4.15  -266.024473    3             
iter:   5  16:15:31  -6.23  -4.24  -266.024276    2             
iter:   6  16:16:37  -6.68  -4.49  -266.024260    2             
iter:   7  16:17:42  -7.10  -4.62  -266.024202    2             
iter:   8  16:18:47  -8.26  -4.85  -266.024201    2             

Converged after 8 iterations.

Dipole moment: (36.026941, 24.734392, -0.697345) |e|*Ang

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

Kinetic:       -617.636009
Potential:     +463.184060
External:        +0.000000
XC:            -122.213286
Entropy (-ST):   -0.549978
Local:          +10.916023
--------------------------
Free energy:   -266.299190
Extrapolated:  -266.024201

Fermi level: -2.89048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16599    0.23505
  0   295     -3.07472    0.21581
  0   296     -3.04464    0.20592
  0   297     -2.91980    0.14319

  1   294     -3.25022    0.24333
  1   295     -3.16594    0.23504
  1   296     -3.12402    0.22794
  1   297     -3.00269    0.18859



Forces in eV/Ang:
  0 Cu   -0.00325    0.00571    0.04390
  1 Cu    0.00471   -0.00348    0.04839
  2 Cu   -0.00382   -0.00368    0.04438
  3 Cu    0.00182   -0.00329    0.05063
  4 Cu   -0.00168   -0.00073    0.00017
  5 Cu    0.00609    0.02475   -0.01974
  6 Cu   -0.00237   -0.00619   -0.01504
  7 Cu    0.00192    0.02246    0.00053
  8 Cu   -0.00067   -0.00080   -0.00165
  9 Cu    0.00020   -0.00014   -0.00070
 10 Cu    0.00019   -0.00036   -0.00062
 11 Cu   -0.00012   -0.00030    0.00054
 12 Cu   -0.00072   -0.00034    0.00157
 13 Cu   -0.00129    0.00029    0.00187
 14 Cu   -0.00030   -0.00051   -0.00040
 15 Cu   -0.00033   -0.00056   -0.00139
 16 Cu   -0.00194    0.00336    0.04941
 17 Cu    0.00382    0.00673    0.03902
 18 Cu   -0.00054    0.00328    0.04761
 19 Cu    0.00477   -0.00205    0.04327
 20 Cu   -0.00542   -0.00189   -0.01385
 21 Cu   -0.00880    0.02460   -0.00851
 22 Cu   -0.01052    0.01808   -0.01396
 23 Cu   -0.00003    0.00007   -0.00031
 24 Cu   -0.00052   -0.00036   -0.00069
 25 Cu   -0.00065   -0.00044    0.00001
 26 Cu   -0.00039   -0.00043   -0.00070
 27 Cu   -0.00092   -0.00105    0.00075
 28 Cu   -0.00123   -0.00012    0.00083
 29 Cu   -0.00068   -0.00035    0.00185
 30 Cu    0.00876    0.00207    0.04658
 31 Cu   -0.00459   -0.00719    0.03387
 32 Cu   -0.01923    0.03162    0.04794
 33 Cu   -0.00581    0.01900   -0.03010
 34 Cu   -0.00069   -0.00019    0.00000
 35 Cu   -0.00108   -0.00024   -0.00039
 36 Cu   -0.00037   -0.00072   -0.00085
 37 Cu   -0.00102   -0.00006   -0.00003
 38 Cu    0.00445    0.00934    0.04053
 39 Cu   -0.00698    0.00059    0.04408
 40 Cu   -0.00814    0.01442   -0.02899
 41 Cu    0.00269   -0.01733    0.00069
 42 Cu    0.01299    0.01818   -0.02583
 43 Cu   -0.00033    0.00024   -0.00099
 44 Cu   -0.00026   -0.00027   -0.00095
 45 Cu   -0.00020   -0.00011    0.00330
 46 Cu    0.00005   -0.00085    0.00110
 47 Cu   -0.00049   -0.00083    0.00116
 48 H     0.00219   -0.00778    0.00108
 49 H     0.00325   -0.00724    0.00215
 50 H     0.00207   -0.00510    0.00148
 51 H    -0.00457   -0.00897   -0.00366
 52 H     0.01693   -0.00528   -0.00841
 53 H     0.00644   -0.00735   -0.00862
 54 H     0.00702   -0.01108   -0.00934
 55 H     0.00229   -0.00903    0.00057
 56 H     0.00662   -0.00834    0.00065
 57 H     0.00027   -0.00995   -0.00414
 58 H     0.00459   -0.01597    0.00018
 59 H     0.00759   -0.00751    0.00142
 60 H    -0.00149   -0.00609    0.00973
 61 H     0.00116   -0.01037    0.00103
 62 H     0.00119   -0.01040    0.00581
 63 H     0.00457   -0.00311    0.00527
 64 H    -0.00044   -0.00979   -0.00028
 65 O     0.00006   -0.00245   -0.00223
 66 O     0.02259   -0.00634    0.00490
 67 O    -0.00290   -0.00782   -0.00216
 68 O     0.00759    0.00129   -0.00089
 69 O     0.00352   -0.01865   -0.00419
 70 O    -0.00375    0.00131   -0.01019
 71 O    -0.00567   -0.00149   -0.00639
 72 O    -0.00200   -0.03454   -0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166591    1.503092   14.200732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447622    3.721213   14.196413    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733680    1.502954   14.209970    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016101    3.718106   14.201685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302907    4.478130   16.303605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980569    2.293494   16.422663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731687    4.449280   16.356218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435005    2.251837   16.324106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729950    5.932399   14.215254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015598    8.173797   14.193152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298296    5.943920   14.203062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581161    8.177517   14.192772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584263    6.709170   16.290721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287136    8.944816   16.298431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012780    6.709968   16.285559    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280436    1.505752   14.219913    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579326    3.719388   14.192674    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145877    4.478870   16.268688    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577274    2.248422   16.286990    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161688    5.948936   14.190799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444803    8.174287   14.187607    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725232    8.925904   16.277165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438905    6.698918   16.284744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154648    8.928912   16.277460    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295577    1.225978   20.081339    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205788    2.102389   19.047995    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880636    2.072364   20.840484    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042073    4.056615   19.550724    ( 0.0000,  0.0000,  0.0000)
  52 H      4.115910    3.550318   17.832977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.812836    3.531840   20.042565    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027849    4.702070   19.025641    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530924    1.247719   20.746691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.368579    3.193042   19.978913    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438877    5.760507   20.817588    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693268    6.449385   20.952035    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820558    8.653151   20.065600    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000775    8.733735   19.023895    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612454    7.812167   20.433647    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967953    8.442885   18.998818    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671756    5.504974   20.232060    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532359    7.058508   20.536285    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508932    2.116196   19.992110    ( 0.0000,  0.0000,  0.0000)
  66 O      4.029048    3.959065   19.333798    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091569    8.639682   19.962557    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898922    2.140798   21.020692    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019434    6.612292   21.058567    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834885    8.673236   19.999209    ( 0.0000,  0.0000,  0.0000)
  71 O      1.327797    4.399775   19.921200    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003119    6.230516   20.829721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:35  -5.26   +inf  -266.024712    3             
iter:   2  16:22:40  -6.66  -4.12  -266.024496    2             
iter:   3  16:23:45  -5.96  -4.20  -266.024321    2             
iter:   4  16:24:51  -6.23  -4.29  -266.024345    3             
iter:   5  16:25:56  -7.13  -4.17  -266.024294    2             
iter:   6  16:27:01  -6.51  -4.43  -266.024255    2             
iter:   7  16:28:06  -6.89  -4.67  -266.024279    2             
iter:   8  16:29:12  -7.64  -4.85  -266.024301    2             

Converged after 8 iterations.

Dipole moment: (36.046735, 24.711854, -0.698995) |e|*Ang

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

Kinetic:       -617.957425
Potential:     +463.462900
External:        +0.000000
XC:            -122.172250
Entropy (-ST):   -0.549897
Local:          +10.917422
--------------------------
Free energy:   -266.299250
Extrapolated:  -266.024301

Fermi level: -2.89191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16734    0.23504
  0   295     -3.07612    0.21580
  0   296     -3.04605    0.20591
  0   297     -2.92115    0.14314

  1   294     -3.25164    0.24333
  1   295     -3.16736    0.23504
  1   296     -3.12546    0.22794
  1   297     -3.00412    0.18859



Forces in eV/Ang:
  0 Cu   -0.00301    0.00580    0.04253
  1 Cu    0.00461   -0.00357    0.04721
  2 Cu   -0.00368   -0.00360    0.04288
  3 Cu    0.00215   -0.00330    0.04932
  4 Cu   -0.00148   -0.00060    0.00210
  5 Cu    0.00645    0.02499   -0.01802
  6 Cu   -0.00268   -0.00610   -0.01287
  7 Cu    0.00195    0.02266    0.00225
  8 Cu   -0.00067   -0.00038   -0.00042
  9 Cu   -0.00007   -0.00030   -0.00057
 10 Cu   -0.00000   -0.00020   -0.00016
 11 Cu   -0.00006   -0.00025    0.00056
 12 Cu   -0.00038   -0.00052    0.00091
 13 Cu   -0.00095    0.00021    0.00197
 14 Cu   -0.00048   -0.00074    0.00089
 15 Cu   -0.00108   -0.00064   -0.00084
 16 Cu   -0.00216    0.00325    0.04836
 17 Cu    0.00365    0.00675    0.03777
 18 Cu   -0.00041    0.00315    0.04654
 19 Cu    0.00464   -0.00197    0.04215
 20 Cu   -0.00565   -0.00212   -0.01193
 21 Cu   -0.00874    0.02432   -0.00639
 22 Cu   -0.01080    0.01779   -0.01176
 23 Cu    0.00006   -0.00028    0.00005
 24 Cu   -0.00028   -0.00024    0.00009
 25 Cu   -0.00054   -0.00051    0.00033
 26 Cu   -0.00052   -0.00030    0.00038
 27 Cu   -0.00066   -0.00071    0.00045
 28 Cu   -0.00083   -0.00017    0.00065
 29 Cu   -0.00059   -0.00018    0.00138
 30 Cu    0.00839    0.00221    0.04525
 31 Cu   -0.00483   -0.00715    0.03263
 32 Cu   -0.01974    0.03173    0.04967
 33 Cu   -0.00580    0.01937   -0.02790
 34 Cu   -0.00045   -0.00008    0.00053
 35 Cu   -0.00078   -0.00034   -0.00005
 36 Cu   -0.00036   -0.00083   -0.00065
 37 Cu   -0.00047   -0.00020    0.00005
 38 Cu    0.00454    0.00929    0.03931
 39 Cu   -0.00668    0.00062    0.04275
 40 Cu   -0.00828    0.01419   -0.02720
 41 Cu    0.00295   -0.01750    0.00231
 42 Cu    0.01313    0.01783   -0.02379
 43 Cu   -0.00050   -0.00018   -0.00034
 44 Cu   -0.00030   -0.00002    0.00025
 45 Cu   -0.00042   -0.00028    0.00286
 46 Cu   -0.00018   -0.00066    0.00097
 47 Cu   -0.00060   -0.00054    0.00098
 48 H     0.00511   -0.01395    0.00181
 49 H     0.00538   -0.00763    0.00917
 50 H    -0.00846   -0.00422    0.00356
 51 H     0.00090   -0.00980   -0.00451
 52 H     0.01627   -0.00562   -0.00931
 53 H     0.00598   -0.00680   -0.00914
 54 H     0.00599   -0.01097   -0.01208
 55 H    -0.00318   -0.01942   -0.00226
 56 H     0.00804   -0.01325    0.00401
 57 H    -0.01156    0.01414    0.00235
 58 H    -0.01158   -0.01462   -0.00118
 59 H    -0.01482   -0.00719    0.00440
 60 H    -0.00956   -0.00901    0.05868
 61 H     0.00059   -0.00658    0.00010
 62 H     0.00188   -0.00897    0.01148
 63 H     0.03302    0.06032    0.05867
 64 H    -0.03615    0.05375   -0.02174
 65 O    -0.00521    0.00397   -0.01068
 66 O     0.01409   -0.00247   -0.00108
 67 O    -0.00597   -0.01355   -0.00789
 68 O     0.02348    0.01089    0.00105
 69 O     0.03365   -0.04256   -0.00878
 70 O     0.02831    0.00598   -0.06499
 71 O    -0.00133   -0.00425   -0.00618
 72 O     0.00290   -0.16576   -0.04238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166447    1.503018   14.200641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447604    3.721201   14.196420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733684    1.502932   14.209966    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016073    3.718056   14.201717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302820    4.478061   16.303786    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980429    2.293497   16.422912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731620    4.449219   16.356177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434794    2.251651   16.323723    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729908    5.932376   14.215249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015550    8.173746   14.193152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298246    5.943832   14.203133    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581087    8.177450   14.192795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584166    6.709054   16.290762    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287023    8.944780   16.298468    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012691    6.709961   16.285630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280368    1.505719   14.219956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579207    3.719356   14.192723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145817    4.478775   16.268548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577188    2.248343   16.286992    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161618    5.948910   14.190788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444735    8.174251   14.187613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725147    8.925888   16.277287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438833    6.698804   16.284789    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154516    8.928784   16.277539    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295823    1.225002   20.081517    ( 0.0000,  0.0000,  0.0000)
  49 H      7.206279    2.101400   19.048102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881065    2.071541   20.840656    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042795    4.055058   19.549815    ( 0.0000,  0.0000,  0.0000)
  52 H      4.118680    3.550138   17.832764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.813807    3.530597   20.041404    ( 0.0000,  0.0000,  0.0000)
  54 H      1.028945    4.700545   19.024050    ( 0.0000,  0.0000,  0.0000)
  55 H      4.531414    1.246722   20.746841    ( 0.0000,  0.0000,  0.0000)
  56 H      4.369585    3.191673   19.978946    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438982    5.758803   20.816938    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693425    6.446906   20.952065    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820776    8.652092   20.065994    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000677    8.732895   19.024904    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612683    7.810633   20.433799    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968029    8.441339   18.999299    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672305    5.504116   20.232413    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532196    7.057377   20.536285    ( 0.0000,  0.0000,  0.0000)
  65 O      7.509222    2.115593   19.991919    ( 0.0000,  0.0000,  0.0000)
  66 O      4.030383    3.957783   19.333577    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091320    8.638332   19.962674    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899796    2.140373   21.020677    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018784    6.609642   21.058275    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835401    8.672885   19.998465    ( 0.0000,  0.0000,  0.0000)
  71 O      1.328232    4.398821   19.919991    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003139    6.226150   20.829101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:55  -5.00   +inf  -266.025879    3             
iter:   2  16:32:01  -5.86  -3.77  -266.025362    3             
iter:   3  16:33:06  -6.33  -3.88  -266.025217    2             
iter:   4  16:34:11  -6.28  -4.06  -266.025109    3             
iter:   5  16:35:16  -6.14  -4.19  -266.025021    2             
iter:   6  16:36:21  -6.66  -4.29  -266.024981    2             
iter:   7  16:37:27  -6.75  -4.57  -266.024998    2             
iter:   8  16:38:32  -7.74  -4.70  -266.025004    2             

Converged after 8 iterations.

Dipole moment: (36.013904, 24.684957, -0.698825) |e|*Ang

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

Kinetic:       -617.791435
Potential:     +463.326438
External:        +0.000000
XC:            -122.209366
Entropy (-ST):   -0.549913
Local:          +10.924316
--------------------------
Free energy:   -266.299961
Extrapolated:  -266.025004

Fermi level: -2.89089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16639    0.23505
  0   295     -3.07514    0.21581
  0   296     -3.04503    0.20592
  0   297     -2.92016    0.14316

  1   294     -3.25052    0.24333
  1   295     -3.16642    0.23505
  1   296     -3.12448    0.22795
  1   297     -3.00318    0.18863



Forces in eV/Ang:
  0 Cu   -0.00330    0.00581    0.04651
  1 Cu    0.00477   -0.00329    0.05095
  2 Cu   -0.00379   -0.00355    0.04677
  3 Cu    0.00183   -0.00312    0.05314
  4 Cu   -0.00178   -0.00066    0.00120
  5 Cu    0.00612    0.02485   -0.01853
  6 Cu   -0.00244   -0.00625   -0.01381
  7 Cu    0.00190    0.02257    0.00176
  8 Cu   -0.00036   -0.00093   -0.00122
  9 Cu    0.00014   -0.00042   -0.00121
 10 Cu   -0.00016   -0.00078   -0.00014
 11 Cu   -0.00029   -0.00025    0.00098
 12 Cu   -0.00112   -0.00047    0.00425
 13 Cu    0.00007    0.00006    0.00418
 14 Cu    0.00026    0.00024    0.00439
 15 Cu   -0.00096   -0.00114    0.00279
 16 Cu   -0.00189    0.00325    0.05196
 17 Cu    0.00384    0.00654    0.04144
 18 Cu   -0.00053    0.00323    0.05019
 19 Cu    0.00476   -0.00225    0.04582
 20 Cu   -0.00541   -0.00214   -0.01270
 21 Cu   -0.00880    0.02429   -0.00724
 22 Cu   -0.01066    0.01772   -0.01291
 23 Cu    0.00003    0.00032    0.00016
 24 Cu   -0.00078   -0.00024    0.00053
 25 Cu   -0.00070   -0.00003    0.00016
 26 Cu   -0.00028   -0.00015    0.00002
 27 Cu   -0.00085   -0.00043    0.00414
 28 Cu   -0.00096   -0.00046    0.00365
 29 Cu   -0.00061   -0.00026    0.00351
 30 Cu    0.00879    0.00226    0.04906
 31 Cu   -0.00465   -0.00698    0.03661
 32 Cu   -0.01949    0.03155    0.04862
 33 Cu   -0.00585    0.01926   -0.02892
 34 Cu   -0.00047   -0.00047    0.00015
 35 Cu   -0.00066   -0.00045   -0.00083
 36 Cu   -0.00050   -0.00020    0.00393
 37 Cu   -0.00144   -0.00031    0.00420
 38 Cu    0.00439    0.00927    0.04293
 39 Cu   -0.00698    0.00044    0.04660
 40 Cu   -0.00828    0.01442   -0.02796
 41 Cu    0.00257   -0.01739    0.00179
 42 Cu    0.01293    0.01780   -0.02466
 43 Cu   -0.00023    0.00039   -0.00081
 44 Cu    0.00004   -0.00003    0.00033
 45 Cu   -0.00034   -0.00059    0.00172
 46 Cu    0.00013   -0.00045    0.00359
 47 Cu   -0.00039   -0.00101    0.00343
 48 H    -0.00075   -0.00428    0.00004
 49 H     0.00082   -0.00782   -0.00486
 50 H     0.00857   -0.00452    0.00037
 51 H     0.01634   -0.01177   -0.00883
 52 H     0.01535   -0.00573   -0.00626
 53 H     0.00499   -0.00659   -0.01037
 54 H     0.00545   -0.01181   -0.01408
 55 H     0.00520    0.00126    0.00341
 56 H     0.00817   -0.01261    0.00174
 57 H     0.00619   -0.01918   -0.00758
 58 H     0.00397   -0.01460   -0.00032
 59 H    -0.00196   -0.00649    0.00174
 60 H     0.00429   -0.00436   -0.01964
 61 H     0.00004   -0.00698    0.00002
 62 H    -0.00039   -0.01190   -0.00411
 63 H    -0.01059   -0.03727   -0.02209
 64 H     0.01161   -0.03311    0.00676
 65 O     0.00747   -0.00819    0.00267
 66 O    -0.00952   -0.01284   -0.01075
 67 O     0.00004   -0.01213    0.00877
 68 O    -0.00351   -0.01341    0.00027
 69 O    -0.00374   -0.00595    0.00211
 70 O     0.00636   -0.00918    0.02115
 71 O     0.00667   -0.00980   -0.01031
 72 O     0.00071    0.02057    0.01255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166293    1.502918   14.200514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447590    3.721178   14.196392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733683    1.502886   14.209957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016036    3.718000   14.201778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302701    4.477978   16.304089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980290    2.293502   16.423283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731560    4.449166   16.356263    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434555    2.251432   16.323419    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729867    5.932361   14.215249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015479    8.173688   14.193166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298175    5.943742   14.203209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581005    8.177378   14.192818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584043    6.708925   16.290921    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286881    8.944731   16.298610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012585    6.709947   16.285802    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280286    1.505673   14.220003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579068    3.719311   14.192748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145742    4.478674   16.268520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577061    2.248254   16.287113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161540    5.948895   14.190754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444668    8.174214   14.187628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725052    8.925855   16.277458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438765    6.698676   16.284936    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154372    8.928626   16.277716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296050    1.223894   20.081698    ( 0.0000,  0.0000,  0.0000)
  49 H      7.206795    2.100178   19.048072    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881743    2.070581   20.840842    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043994    4.053155   19.548653    ( 0.0000,  0.0000,  0.0000)
  52 H      4.121914    3.549768   17.832326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.814927    3.529157   20.039937    ( 0.0000,  0.0000,  0.0000)
  54 H      1.030204    4.698670   19.022043    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532058    1.245752   20.747092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.370832    3.189940   19.979033    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439264    5.756536   20.816066    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693696    6.443990   20.952085    ( 0.0000,  0.0000,  0.0000)
  59 H      2.820939    8.650837   20.066441    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000700    8.731923   19.025359    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612913    7.808885   20.433954    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968094    8.439439   18.999667    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672554    5.502181   20.232138    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532364    7.055288   20.536479    ( 0.0000,  0.0000,  0.0000)
  65 O      7.509729    2.114750   19.991802    ( 0.0000,  0.0000,  0.0000)
  66 O      4.031458    3.956132   19.333056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091070    8.636623   19.963044    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900579    2.139558   21.020673    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018236    6.606802   21.058041    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836102    8.672268   19.998320    ( 0.0000,  0.0000,  0.0000)
  71 O      1.328859    4.397581   19.918479    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003183    6.222338   20.828834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:16  -4.92   +inf  -266.026944    3             
iter:   2  16:41:21  -5.32  -3.57  -266.026533    3             
iter:   3  16:42:26  -6.05  -3.67  -266.025415    2             
iter:   4  16:43:31  -6.31  -4.14  -266.025345    3             
iter:   5  16:44:37  -6.22  -4.29  -266.025318    3             
iter:   6  16:45:42  -7.07  -4.46  -266.025273    2             
iter:   7  16:46:47  -6.68  -4.56  -266.025283    2             
iter:   8  16:47:52  -7.25  -4.69  -266.025305    2             
iter:   9  16:48:58  -7.14  -4.80  -266.025292    2             
iter:  10  16:50:03  -8.61  -4.99  -266.025291    2             

Converged after 10 iterations.

Dipole moment: (35.990610, 24.650603, -0.697096) |e|*Ang

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

Kinetic:       -617.771251
Potential:     +463.312390
External:        +0.000000
XC:            -122.211830
Entropy (-ST):   -0.549914
Local:          +10.920357
--------------------------
Free energy:   -266.300248
Extrapolated:  -266.025291

Fermi level: -2.89022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16571    0.23505
  0   295     -3.07453    0.21583
  0   296     -3.04439    0.20593
  0   297     -2.91953    0.14319

  1   294     -3.24984    0.24333
  1   295     -3.16577    0.23506
  1   296     -3.12385    0.22796
  1   297     -3.00248    0.18862



Forces in eV/Ang:
  0 Cu   -0.00329    0.00580    0.04398
  1 Cu    0.00470   -0.00340    0.04847
  2 Cu   -0.00372   -0.00360    0.04429
  3 Cu    0.00192   -0.00320    0.05064
  4 Cu   -0.00172   -0.00065    0.00106
  5 Cu    0.00633    0.02473   -0.01888
  6 Cu   -0.00260   -0.00635   -0.01389
  7 Cu    0.00190    0.02248    0.00150
  8 Cu   -0.00037   -0.00084   -0.00089
  9 Cu   -0.00007   -0.00047   -0.00120
 10 Cu   -0.00036   -0.00082   -0.00026
 11 Cu   -0.00037   -0.00018    0.00041
 12 Cu   -0.00118   -0.00075    0.00278
 13 Cu   -0.00033    0.00091    0.00318
 14 Cu    0.00032    0.00002    0.00204
 15 Cu   -0.00120   -0.00060    0.00128
 16 Cu   -0.00189    0.00323    0.04955
 17 Cu    0.00386    0.00660    0.03905
 18 Cu   -0.00056    0.00318    0.04777
 19 Cu    0.00468   -0.00214    0.04343
 20 Cu   -0.00554   -0.00225   -0.01266
 21 Cu   -0.00880    0.02430   -0.00715
 22 Cu   -0.01082    0.01774   -0.01294
 23 Cu   -0.00008    0.00020   -0.00004
 24 Cu   -0.00062   -0.00024    0.00035
 25 Cu   -0.00069    0.00004    0.00010
 26 Cu   -0.00038   -0.00025   -0.00000
 27 Cu   -0.00068   -0.00064    0.00226
 28 Cu   -0.00080   -0.00044    0.00182
 29 Cu   -0.00064   -0.00058    0.00211
 30 Cu    0.00871    0.00227    0.04662
 31 Cu   -0.00469   -0.00704    0.03404
 32 Cu   -0.01985    0.03138    0.04828
 33 Cu   -0.00589    0.01946   -0.02900
 34 Cu   -0.00044   -0.00061   -0.00001
 35 Cu   -0.00051   -0.00042   -0.00084
 36 Cu   -0.00041   -0.00056    0.00206
 37 Cu   -0.00094   -0.00011    0.00218
 38 Cu    0.00442    0.00930    0.04034
 39 Cu   -0.00692    0.00051    0.04412
 40 Cu   -0.00832    0.01440   -0.02823
 41 Cu    0.00259   -0.01739    0.00157
 42 Cu    0.01296    0.01782   -0.02482
 43 Cu   -0.00024    0.00020   -0.00073
 44 Cu   -0.00011   -0.00002    0.00031
 45 Cu   -0.00055   -0.00070    0.00110
 46 Cu   -0.00016   -0.00070    0.00220
 47 Cu   -0.00058   -0.00091    0.00176
 48 H    -0.00343    0.00107   -0.00008
 49 H    -0.00134   -0.00665   -0.00863
 50 H     0.01355   -0.00337   -0.00127
 51 H     0.00790   -0.00900   -0.00576
 52 H     0.01340   -0.00647   -0.00521
 53 H     0.00119   -0.00572   -0.00806
 54 H     0.00359   -0.01003   -0.00985
 55 H     0.00606    0.00652    0.00364
 56 H     0.00433   -0.00447   -0.00391
 57 H     0.01550   -0.03425   -0.01254
 58 H     0.01400   -0.01182    0.00017
 59 H     0.01851   -0.00445   -0.00051
 60 H     0.00920   -0.00142   -0.05126
 61 H    -0.00199   -0.00939    0.00253
 62 H    -0.00039   -0.00978   -0.00489
 63 H    -0.03137   -0.07995   -0.05968
 64 H     0.03586   -0.07509    0.02106
 65 O     0.01195   -0.01294    0.00947
 66 O     0.00706   -0.02117    0.00405
 67 O     0.00452   -0.00299    0.00803
 68 O    -0.01383   -0.01424   -0.00191
 69 O    -0.02524    0.01913    0.00681
 70 O    -0.02824   -0.00928    0.06240
 71 O    -0.00101    0.00004   -0.00872
 72 O    -0.00165    0.12414    0.03948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166121    1.502787   14.200355    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447573    3.721139   14.196324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733671    1.502814   14.209943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015985    3.717935   14.201855    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302536    4.477865   16.304492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980135    2.293537   16.423762    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731509    4.449104   16.356409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434267    2.251187   16.323144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729822    5.932353   14.215245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015388    8.173620   14.193193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298081    5.943653   14.203289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580909    8.177297   14.192842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583897    6.708771   16.291157    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286711    8.944665   16.298816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012454    6.709911   16.286045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280189    1.505605   14.220050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578911    3.719252   14.192747    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145655    4.478551   16.268562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576896    2.248161   16.287310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161454    5.948885   14.190696    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444596    8.174175   14.187655    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724937    8.925801   16.277672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438690    6.698523   16.285160    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154205    8.928436   16.277954    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296165    1.222813   20.081879    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207283    2.098733   19.047756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882863    2.069512   20.840976    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045450    4.050919   19.547247    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125609    3.549330   17.831982    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816104    3.527514   20.038188    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031599    4.696449   19.019691    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532898    1.244990   20.747455    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372241    3.187995   19.978973    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440053    5.753133   20.814776    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694427    6.440658   20.952111    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821706    8.649428   20.066874    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001024    8.730895   19.024154    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613086    7.806826   20.434187    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968150    8.437211   18.999877    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671795    5.497651   20.229908    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533696    7.050748   20.537354    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510622    2.113481   19.991993    ( 0.0000,  0.0000,  0.0000)
  66 O      4.032767    3.953719   19.332596    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090966    8.634806   19.963677    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900911    2.138289   21.020589    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018501    6.604548   21.058028    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835897    8.671349   20.000200    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329478    4.396321   19.916658    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003160    6.222516   20.829850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:46  -4.72   +inf  -266.026706    2             
iter:   2  16:52:52  -5.46  -3.59  -266.026573    2             
iter:   3  16:53:57  -6.26  -3.67  -266.025876    2             
iter:   4  16:55:02  -5.45  -3.95  -266.025798    3             
iter:   5  16:56:07  -6.90  -4.18  -266.025662    2             
iter:   6  16:57:13  -6.53  -4.24  -266.025541    2             
iter:   7  16:58:18  -7.24  -4.57  -266.025541    2             
iter:   8  16:59:23  -7.47  -4.60  -266.025533    2             

Converged after 8 iterations.

Dipole moment: (36.025099, 24.612432, -0.698630) |e|*Ang

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

Kinetic:       -617.776000
Potential:     +463.288436
External:        +0.000000
XC:            -122.172201
Entropy (-ST):   -0.549960
Local:          +10.909212
--------------------------
Free energy:   -266.300513
Extrapolated:  -266.025533

Fermi level: -2.89188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16723    0.23503
  0   295     -3.07634    0.21587
  0   296     -3.04618    0.20597
  0   297     -2.92128    0.14324

  1   294     -3.25160    0.24333
  1   295     -3.16740    0.23505
  1   296     -3.12555    0.22797
  1   297     -3.00414    0.18861



Forces in eV/Ang:
  0 Cu   -0.00319    0.00559    0.04300
  1 Cu    0.00462   -0.00363    0.04740
  2 Cu   -0.00366   -0.00376    0.04337
  3 Cu    0.00209   -0.00338    0.04955
  4 Cu   -0.00170   -0.00077    0.00019
  5 Cu    0.00649    0.02436   -0.01961
  6 Cu   -0.00279   -0.00664   -0.01463
  7 Cu    0.00181    0.02203    0.00071
  8 Cu   -0.00016   -0.00064   -0.00027
  9 Cu   -0.00034   -0.00042   -0.00090
 10 Cu   -0.00071   -0.00063   -0.00082
 11 Cu   -0.00040   -0.00012   -0.00035
 12 Cu   -0.00144   -0.00205   -0.00277
 13 Cu   -0.00038    0.00351   -0.00232
 14 Cu    0.00102   -0.00246   -0.00414
 15 Cu   -0.00135    0.00106   -0.00484
 16 Cu   -0.00204    0.00338    0.04855
 17 Cu    0.00375    0.00681    0.03808
 18 Cu   -0.00047    0.00334    0.04674
 19 Cu    0.00459   -0.00195    0.04240
 20 Cu   -0.00584   -0.00226   -0.01312
 21 Cu   -0.00899    0.02462   -0.00780
 22 Cu   -0.01095    0.01806   -0.01350
 23 Cu   -0.00039    0.00000   -0.00061
 24 Cu   -0.00026   -0.00017   -0.00091
 25 Cu   -0.00038    0.00027   -0.00024
 26 Cu   -0.00007   -0.00017   -0.00033
 27 Cu    0.00020   -0.00107   -0.00517
 28 Cu    0.00073    0.00047   -0.00529
 29 Cu    0.00010   -0.00177   -0.00472
 30 Cu    0.00856    0.00208    0.04567
 31 Cu   -0.00477   -0.00728    0.03298
 32 Cu   -0.02010    0.03096    0.04759
 33 Cu   -0.00587    0.01937   -0.02958
 34 Cu   -0.00001   -0.00062   -0.00042
 35 Cu   -0.00008   -0.00036   -0.00053
 36 Cu   -0.00074   -0.00128   -0.00536
 37 Cu   -0.00026    0.00056   -0.00477
 38 Cu    0.00448    0.00948    0.03915
 39 Cu   -0.00671    0.00074    0.04316
 40 Cu   -0.00824    0.01459   -0.02878
 41 Cu    0.00260   -0.01730    0.00108
 42 Cu    0.01314    0.01817   -0.02556
 43 Cu   -0.00001    0.00021   -0.00044
 44 Cu   -0.00052   -0.00000   -0.00071
 45 Cu   -0.00073    0.00008   -0.00376
 46 Cu   -0.00152   -0.00166   -0.00525
 47 Cu   -0.00155    0.00021   -0.00569
 48 H     0.00569   -0.01599    0.00286
 49 H     0.00642   -0.00770    0.01590
 50 H    -0.01370   -0.00302    0.00427
 51 H    -0.00205   -0.00955   -0.00251
 52 H     0.01333   -0.00784   -0.01018
 53 H     0.00156   -0.00510   -0.00756
 54 H     0.00334   -0.00983   -0.01354
 55 H    -0.00567   -0.02169   -0.00388
 56 H     0.00593   -0.01306    0.00289
 57 H    -0.01467    0.02457    0.00311
 58 H    -0.01219   -0.01111   -0.00138
 59 H    -0.01464   -0.00548    0.00536
 60 H    -0.01262   -0.01007    0.08022
 61 H    -0.00315   -0.00878    0.00317
 62 H     0.00266   -0.00718    0.01650
 63 H     0.04311    0.08121    0.07747
 64 H    -0.04605    0.07118   -0.02781
 65 O    -0.00851    0.00476   -0.01742
 66 O     0.01219   -0.00553    0.00935
 67 O     0.00228   -0.01401   -0.01609
 68 O     0.02918    0.01466    0.00354
 69 O     0.03363   -0.04769   -0.00770
 70 O     0.02517    0.00225   -0.08815
 71 O     0.00756   -0.00875   -0.01249
 72 O    -0.00012   -0.19938   -0.05541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166119    1.502782   14.200353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447570    3.721136   14.196318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733666    1.502810   14.209938    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015982    3.717934   14.201854    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302524    4.477850   16.304475    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980132    2.293560   16.423747    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731515    4.449084   16.356379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434255    2.251193   16.323109    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729819    5.932354   14.215240    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015386    8.173619   14.193188    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298079    5.943654   14.203287    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580908    8.177295   14.192841    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583898    6.708762   16.291123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286715    8.944668   16.298782    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012454    6.709898   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     6.280190    1.505600   14.220046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578911    3.719249   14.192744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145651    4.478541   16.268527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576893    2.248164   16.287280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161454    5.948887   14.190693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444593    8.174174   14.187651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724932    8.925802   16.277648    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438680    6.698511   16.285126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154194    8.928437   16.277917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296202    1.222707   20.081899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207329    2.098682   19.047860    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882770    2.069494   20.841001    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045433    4.050848   19.547216    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125698    3.549321   17.831993    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816117    3.527479   20.038135    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031624    4.696382   19.019597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532858    1.244847   20.747426    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372285    3.187891   19.978987    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439955    5.753296   20.814796    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694346    6.440582   20.952102    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821608    8.649391   20.066910    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000940    8.730827   19.024693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613066    7.806770   20.434207    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968168    8.437164   18.999987    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672086    5.498201   20.230422    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533386    7.051227   20.537166    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510563    2.113513   19.991877    ( 0.0000,  0.0000,  0.0000)
  66 O      4.032848    3.953664   19.332639    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090982    8.634713   19.963569    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901104    2.138392   21.020607    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018275    6.604226   21.057977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836067    8.671365   19.999608    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329535    4.396260   19.916571    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003155    6.221177   20.829479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:03:15  -5.27   +inf  -266.029227    3             
iter:   2  17:04:20  -5.00  -3.45  -266.028087    3             
iter:   3  17:05:25  -5.81  -3.59  -266.026203    2             
iter:   4  17:06:31  -6.53  -4.16  -266.026052    3             
iter:   5  17:07:36  -6.66  -4.61  -266.025994    2             
iter:   6  17:08:41  -7.23  -4.30  -266.025970    2             
iter:   7  17:09:46  -7.14  -4.64  -266.026008    2             
iter:   8  17:10:51  -8.14  -5.14  -266.026015    2             

Converged after 8 iterations.

Dipole moment: (36.010049, 24.610008, -0.699566) |e|*Ang

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

Kinetic:       -617.994348
Potential:     +463.483551
External:        +0.000000
XC:            -122.167843
Entropy (-ST):   -0.549891
Local:          +10.927571
--------------------------
Free energy:   -266.300961
Extrapolated:  -266.026015

Fermi level: -2.89207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16751    0.23504
  0   295     -3.07646    0.21585
  0   296     -3.04628    0.20594
  0   297     -2.92142    0.14322

  1   294     -3.25171    0.24333
  1   295     -3.16764    0.23506
  1   296     -3.12577    0.22797
  1   297     -3.00434    0.18863



Forces in eV/Ang:
  0 Cu   -0.00328    0.00577    0.04429
  1 Cu    0.00471   -0.00344    0.04880
  2 Cu   -0.00370   -0.00363    0.04454
  3 Cu    0.00197   -0.00326    0.05086
  4 Cu   -0.00153   -0.00068    0.00167
  5 Cu    0.00643    0.02460   -0.01842
  6 Cu   -0.00277   -0.00643   -0.01305
  7 Cu    0.00196    0.02242    0.00218
  8 Cu   -0.00030   -0.00054    0.00087
  9 Cu   -0.00032   -0.00049    0.00012
 10 Cu   -0.00061   -0.00070    0.00092
 11 Cu   -0.00055   -0.00018    0.00061
 12 Cu   -0.00167   -0.00084    0.00123
 13 Cu   -0.00044    0.00123    0.00210
 14 Cu    0.00093    0.00005    0.00046
 15 Cu   -0.00166   -0.00116   -0.00047
 16 Cu   -0.00189    0.00326    0.04997
 17 Cu    0.00385    0.00664    0.03934
 18 Cu   -0.00052    0.00321    0.04808
 19 Cu    0.00467   -0.00210    0.04377
 20 Cu   -0.00561   -0.00242   -0.01194
 21 Cu   -0.00871    0.02417   -0.00623
 22 Cu   -0.01106    0.01770   -0.01222
 23 Cu   -0.00033   -0.00003    0.00087
 24 Cu   -0.00046   -0.00020    0.00129
 25 Cu   -0.00047    0.00007    0.00078
 26 Cu   -0.00050   -0.00027    0.00105
 27 Cu   -0.00047   -0.00006    0.00051
 28 Cu   -0.00063   -0.00065   -0.00009
 29 Cu   -0.00062   -0.00021   -0.00029
 30 Cu    0.00869    0.00227    0.04691
 31 Cu   -0.00474   -0.00706    0.03438
 32 Cu   -0.02021    0.03121    0.04863
 33 Cu   -0.00608    0.01960   -0.02842
 34 Cu   -0.00032   -0.00073    0.00060
 35 Cu   -0.00007   -0.00038    0.00000
 36 Cu   -0.00030   -0.00055    0.00105
 37 Cu   -0.00027   -0.00078    0.00066
 38 Cu    0.00438    0.00936    0.04051
 39 Cu   -0.00690    0.00057    0.04441
 40 Cu   -0.00847    0.01441   -0.02777
 41 Cu    0.00259   -0.01740    0.00215
 42 Cu    0.01294    0.01783   -0.02423
 43 Cu   -0.00025   -0.00020    0.00051
 44 Cu   -0.00014    0.00000    0.00154
 45 Cu   -0.00070   -0.00080   -0.00194
 46 Cu   -0.00040   -0.00024    0.00005
 47 Cu   -0.00064   -0.00082   -0.00065
 48 H     0.00270   -0.00920    0.00147
 49 H     0.00268   -0.00551    0.00641
 50 H    -0.00438   -0.00209    0.00211
 51 H    -0.00076   -0.00786   -0.00236
 52 H     0.01120   -0.00756   -0.00678
 53 H     0.00054   -0.00307   -0.00597
 54 H     0.00147   -0.00715   -0.01016
 55 H    -0.00212   -0.01013   -0.00151
 56 H     0.00317   -0.00992    0.00095
 57 H    -0.00483    0.00954   -0.00033
 58 H    -0.00499   -0.00633   -0.00096
 59 H    -0.00496   -0.00323    0.00319
 60 H    -0.00391   -0.00538    0.03240
 61 H    -0.00296   -0.00591    0.00218
 62 H     0.00090   -0.00553    0.00603
 63 H     0.01782    0.02848    0.03183
 64 H    -0.01775    0.02344   -0.01105
 65 O    -0.00158   -0.00068   -0.00973
 66 O     0.00922   -0.01586   -0.00574
 67 O     0.00299   -0.01134   -0.00649
 68 O     0.01537    0.00269    0.00125
 69 O     0.01734   -0.02784   -0.00381
 70 O     0.01456   -0.00454   -0.03751
 71 O     0.00528   -0.01034   -0.01577
 72 O    -0.00002   -0.10241   -0.02565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166114    1.502773   14.200358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447565    3.721129   14.196313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733657    1.502801   14.209941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015975    3.717931   14.201858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302500    4.477830   16.304470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980125    2.293591   16.423751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731529    4.449067   16.356355    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434232    2.251189   16.323073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729814    5.932354   14.215242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015380    8.173616   14.193193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298073    5.943656   14.203292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580903    8.177292   14.192847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583896    6.708754   16.291096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286714    8.944665   16.298750    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012449    6.709885   16.285984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280187    1.505590   14.220048    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578910    3.719244   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145644    4.478529   16.268504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576888    2.248161   16.287257    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161452    5.948886   14.190695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444589    8.174174   14.187659    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724922    8.925797   16.277612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438668    6.698499   16.285095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154179    8.928431   16.277878    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296256    1.222538   20.081928    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207392    2.098593   19.048005    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882651    2.069463   20.841040    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045412    4.050720   19.547168    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125867    3.549258   17.831959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816133    3.527422   20.038040    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031658    4.696265   19.019432    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532805    1.244637   20.747388    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372349    3.187718   19.979005    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439828    5.753519   20.814812    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694233    6.440462   20.952086    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821481    8.649333   20.066968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000833    8.730723   19.025434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613025    7.806672   20.434242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968192    8.437079   19.000134    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672490    5.498922   20.231138    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532967    7.051845   20.536909    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510497    2.113537   19.991695    ( 0.0000,  0.0000,  0.0000)
  66 O      4.032993    3.953486   19.332629    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091020    8.634540   19.963420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901400    2.138507   21.020632    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.017934    6.603714   21.057901    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836335    8.671344   19.998779    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329629    4.396122   19.916367    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003150    6.219159   20.828941    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:34  -5.55   +inf  -266.026223    3             
iter:   2  17:13:40  -6.52  -4.02  -266.026162    3             
iter:   3  17:14:45  -6.83  -4.21  -266.026113    2             
iter:   4  17:15:50  -6.73  -4.21  -266.026094    3             
iter:   5  17:16:55  -6.63  -4.40  -266.026012    2             
iter:   6  17:18:01  -7.09  -4.75  -266.026008    2             
iter:   7  17:19:06  -7.07  -4.78  -266.026021    2             
iter:   8  17:20:11  -8.58  -5.00  -266.026016    2             

Converged after 8 iterations.

Dipole moment: (35.986699, 24.606735, -0.697748) |e|*Ang

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

Kinetic:       -617.750960
Potential:     +463.283216
External:        +0.000000
XC:            -122.211159
Entropy (-ST):   -0.549911
Local:          +10.927843
--------------------------
Free energy:   -266.300972
Extrapolated:  -266.026016

Fermi level: -2.89071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16617    0.23504
  0   295     -3.07510    0.21585
  0   296     -3.04493    0.20595
  0   297     -2.92007    0.14322

  1   294     -3.25033    0.24333
  1   295     -3.16631    0.23506
  1   296     -3.12439    0.22797
  1   297     -3.00299    0.18863



Forces in eV/Ang:
  0 Cu   -0.00304    0.00573    0.04413
  1 Cu    0.00454   -0.00348    0.04849
  2 Cu   -0.00354   -0.00356    0.04452
  3 Cu    0.00233   -0.00318    0.05073
  4 Cu   -0.00185   -0.00066    0.00074
  5 Cu    0.00647    0.02456   -0.01876
  6 Cu   -0.00291   -0.00660   -0.01424
  7 Cu    0.00170    0.02211    0.00129
  8 Cu   -0.00032   -0.00086   -0.00011
  9 Cu   -0.00043   -0.00034   -0.00099
 10 Cu   -0.00067   -0.00070    0.00005
 11 Cu   -0.00054   -0.00033    0.00042
 12 Cu   -0.00152   -0.00111    0.00264
 13 Cu    0.00095    0.00090    0.00277
 14 Cu    0.00190    0.00022    0.00030
 15 Cu   -0.00145   -0.00165   -0.00068
 16 Cu   -0.00228    0.00326    0.04960
 17 Cu    0.00358    0.00659    0.03922
 18 Cu   -0.00033    0.00325    0.04794
 19 Cu    0.00448   -0.00215    0.04347
 20 Cu   -0.00594   -0.00228   -0.01260
 21 Cu   -0.00925    0.02448   -0.00734
 22 Cu   -0.01089    0.01790   -0.01304
 23 Cu   -0.00060    0.00024   -0.00002
 24 Cu   -0.00052   -0.00027    0.00053
 25 Cu   -0.00042    0.00016    0.00046
 26 Cu   -0.00007   -0.00019    0.00042
 27 Cu   -0.00033   -0.00027    0.00156
 28 Cu   -0.00043   -0.00009    0.00112
 29 Cu   -0.00016   -0.00032    0.00054
 30 Cu    0.00829    0.00223    0.04672
 31 Cu   -0.00492   -0.00710    0.03421
 32 Cu   -0.02000    0.03107    0.04811
 33 Cu   -0.00564    0.01934   -0.02898
 34 Cu   -0.00017   -0.00069    0.00044
 35 Cu   -0.00002   -0.00042   -0.00005
 36 Cu   -0.00166   -0.00012    0.00136
 37 Cu   -0.00187   -0.00050    0.00141
 38 Cu    0.00457    0.00936    0.04036
 39 Cu   -0.00644    0.00054    0.04440
 40 Cu   -0.00813    0.01457   -0.02798
 41 Cu    0.00257   -0.01744    0.00168
 42 Cu    0.01331    0.01796   -0.02482
 43 Cu    0.00000    0.00016    0.00005
 44 Cu   -0.00052   -0.00021    0.00043
 45 Cu   -0.00046   -0.00082   -0.00166
 46 Cu   -0.00098   -0.00000    0.00056
 47 Cu   -0.00100   -0.00112   -0.00013
 48 H    -0.00169   -0.00111   -0.00005
 49 H    -0.00189   -0.00571   -0.00792
 50 H     0.01107   -0.00304   -0.00092
 51 H     0.00457   -0.00867   -0.00373
 52 H     0.01145   -0.00776   -0.00504
 53 H     0.00049   -0.00325   -0.00654
 54 H     0.00133   -0.00731   -0.01080
 55 H     0.00526    0.00548    0.00284
 56 H     0.00331   -0.00876   -0.00015
 57 H     0.01006   -0.02039   -0.00901
 58 H     0.00886   -0.00835   -0.00018
 59 H     0.01018   -0.00335   -0.00010
 60 H     0.00701   -0.00146   -0.03572
 61 H    -0.00125   -0.00623    0.00121
 62 H    -0.00074   -0.00839   -0.00708
 63 H    -0.02085   -0.05661   -0.04007
 64 H     0.02472   -0.05400    0.01440
 65 O     0.00833   -0.00982    0.00688
 66 O     0.00149   -0.01854   -0.00439
 67 O     0.00468   -0.00935    0.00935
 68 O    -0.00862   -0.01471    0.00028
 69 O    -0.01540    0.00576    0.00453
 70 O    -0.01163   -0.01261    0.04186
 71 O     0.00629   -0.01052   -0.01538
 72 O    -0.00203    0.07212    0.02529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166114    1.502772   14.200357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447565    3.721129   14.196312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733656    1.502800   14.209942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015974    3.717931   14.201858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302498    4.477828   16.304474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980126    2.293593   16.423756    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731532    4.449067   16.356355    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434229    2.251186   16.323072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729813    5.932354   14.215242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015379    8.173615   14.193194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298072    5.943656   14.203293    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580903    8.177292   14.192848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583895    6.708754   16.291099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286714    8.944665   16.298752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012449    6.709884   16.285985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280187    1.505589   14.220049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578910    3.719243   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145642    4.478528   16.268507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576884    2.248160   16.287260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161452    5.948886   14.190695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444588    8.174174   14.187660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724921    8.925795   16.277609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438666    6.698498   16.285096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154177    8.928429   16.277878    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296253    1.222536   20.081928    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207389    2.098583   19.047992    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882670    2.069458   20.841038    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045419    4.050705   19.547161    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125886    3.549247   17.831955    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816134    3.527417   20.038029    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031661    4.696253   19.019414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532814    1.244647   20.747393    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372355    3.187702   19.979005    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439845    5.753485   20.814797    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694248    6.440448   20.952086    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821498    8.649327   20.066967    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000845    8.730721   19.025374    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613023    7.806662   20.434244    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968191    8.437065   19.000122    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672455    5.498827   20.231070    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533008    7.051754   20.536933    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510511    2.113521   19.991707    ( 0.0000,  0.0000,  0.0000)
  66 O      4.032996    3.953454   19.332621    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091028    8.634524   19.963436    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901385    2.138482   21.020633    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.017960    6.603724   21.057909    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836316    8.671323   19.998849    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329640    4.396104   19.916341    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003146    6.219280   20.828984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:54  -5.79   +inf  -266.026298    2             
iter:   2  17:23:00  -6.40  -4.16  -266.026204    2             
iter:   3  17:24:05  -6.93  -4.33  -266.026078    2             
iter:   4  17:25:10  -6.55  -4.68  -266.026042    2             
iter:   5  17:26:15  -8.13  -5.23  -266.026044    2             

Converged after 5 iterations.

Dipole moment: (35.988592, 24.606635, -0.697271) |e|*Ang

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

Kinetic:       -617.827334
Potential:     +463.355243
External:        +0.000000
XC:            -122.200220
Entropy (-ST):   -0.549919
Local:          +10.921226
--------------------------
Free energy:   -266.301003
Extrapolated:  -266.026044

Fermi level: -2.89051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16601    0.23505
  0   295     -3.07491    0.21585
  0   296     -3.04474    0.20595
  0   297     -2.91989    0.14323

  1   294     -3.25014    0.24333
  1   295     -3.16610    0.23506
  1   296     -3.12421    0.22797
  1   297     -3.00279    0.18862



Forces in eV/Ang:
  0 Cu   -0.00320    0.00579    0.04314
  1 Cu    0.00471   -0.00340    0.04764
  2 Cu   -0.00371   -0.00358    0.04344
  3 Cu    0.00203   -0.00319    0.04973
  4 Cu   -0.00158   -0.00064    0.00113
  5 Cu    0.00643    0.02468   -0.01885
  6 Cu   -0.00279   -0.00646   -0.01368
  7 Cu    0.00195    0.02243    0.00158
  8 Cu   -0.00033   -0.00047    0.00071
  9 Cu   -0.00038   -0.00047    0.00011
 10 Cu   -0.00066   -0.00053    0.00076
 11 Cu   -0.00056   -0.00024    0.00058
 12 Cu   -0.00165   -0.00088    0.00104
 13 Cu   -0.00035    0.00099    0.00165
 14 Cu    0.00106    0.00019   -0.00096
 15 Cu   -0.00148   -0.00131   -0.00146
 16 Cu   -0.00196    0.00322    0.04882
 17 Cu    0.00376    0.00658    0.03824
 18 Cu   -0.00045    0.00316    0.04699
 19 Cu    0.00467   -0.00214    0.04259
 20 Cu   -0.00568   -0.00242   -0.01242
 21 Cu   -0.00879    0.02417   -0.00683
 22 Cu   -0.01103    0.01768   -0.01274
 23 Cu   -0.00043   -0.00012    0.00070
 24 Cu   -0.00043   -0.00021    0.00101
 25 Cu   -0.00040   -0.00003    0.00071
 26 Cu   -0.00038   -0.00025    0.00091
 27 Cu   -0.00041   -0.00027    0.00003
 28 Cu   -0.00081   -0.00052   -0.00019
 29 Cu   -0.00070   -0.00019    0.00005
 30 Cu    0.00862    0.00229    0.04579
 31 Cu   -0.00480   -0.00703    0.03325
 32 Cu   -0.02021    0.03127    0.04819
 33 Cu   -0.00604    0.01958   -0.02885
 34 Cu   -0.00023   -0.00061    0.00053
 35 Cu   -0.00003   -0.00038    0.00007
 36 Cu   -0.00063   -0.00059   -0.00021
 37 Cu   -0.00046   -0.00057   -0.00030
 38 Cu    0.00437    0.00932    0.03942
 39 Cu   -0.00680    0.00053    0.04330
 40 Cu   -0.00844    0.01439   -0.02814
 41 Cu    0.00262   -0.01743    0.00171
 42 Cu    0.01298    0.01779   -0.02468
 43 Cu   -0.00019   -0.00023    0.00046
 44 Cu   -0.00029   -0.00005    0.00124
 45 Cu   -0.00067   -0.00085   -0.00069
 46 Cu   -0.00039   -0.00006    0.00000
 47 Cu   -0.00047   -0.00079   -0.00091
 48 H    -0.00146   -0.00124    0.00025
 49 H    -0.00165   -0.00562   -0.00694
 50 H     0.01014   -0.00295   -0.00089
 51 H     0.00459   -0.00828   -0.00323
 52 H     0.01131   -0.00762   -0.00536
 53 H     0.00024   -0.00320   -0.00617
 54 H     0.00109   -0.00694   -0.01066
 55 H     0.00492    0.00489    0.00272
 56 H     0.00333   -0.00826    0.00017
 57 H     0.00886   -0.01897   -0.00865
 58 H     0.00821   -0.00871   -0.00020
 59 H     0.00888   -0.00344    0.00010
 60 H     0.00537   -0.00172   -0.03103
 61 H    -0.00078   -0.00607    0.00118
 62 H    -0.00041   -0.00817   -0.00586
 63 H    -0.01893   -0.05068   -0.03612
 64 H     0.02236   -0.04899    0.01342
 65 O     0.00783   -0.00973    0.00813
 66 O     0.00325   -0.01526   -0.00098
 67 O     0.00499   -0.00980    0.00925
 68 O    -0.00904   -0.01393   -0.00023
 69 O    -0.01622    0.00576    0.00419
 70 O    -0.01529   -0.01058    0.04247
 71 O     0.00506   -0.00932   -0.01400
 72 O    -0.00291    0.07913    0.02668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166112    1.502770   14.200358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447563    3.721127   14.196310    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733654    1.502798   14.209943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015972    3.717930   14.201860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302492    4.477825   16.304480    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980127    2.293596   16.423763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731537    4.449067   16.356354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434224    2.251181   16.323067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729811    5.932355   14.215243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015378    8.173614   14.193196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298071    5.943656   14.203295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580902    8.177291   14.192850    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583894    6.708753   16.291101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286711    8.944664   16.298754    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012447    6.709883   16.285986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280186    1.505587   14.220050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578910    3.719242   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145638    4.478527   16.268509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576880    2.248158   16.287262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161452    5.948886   14.190696    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444586    8.174173   14.187663    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724919    8.925793   16.277606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438664    6.698498   16.285097    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154174    8.928426   16.277876    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296248    1.222532   20.081929    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207383    2.098565   19.047967    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882705    2.069448   20.841034    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045434    4.050675   19.547147    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125924    3.549229   17.831951    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816136    3.527406   20.038007    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031665    4.696229   19.019378    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532830    1.244664   20.747402    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372367    3.187671   19.979004    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439877    5.753419   20.814767    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694277    6.440419   20.952085    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821530    8.649316   20.066967    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000865    8.730716   19.025263    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613020    7.806642   20.434248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968189    8.437038   19.000100    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672389    5.498649   20.230942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533087    7.051582   20.536980    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510538    2.113488   19.991732    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033004    3.953395   19.332609    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091044    8.634492   19.963467    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901355    2.138435   21.020632    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018013    6.603743   21.057923    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836270    8.671285   19.998991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329659    4.396070   19.916291    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003137    6.219535   20.829072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:02  -6.69   +inf  -266.026184    2             
iter:   2  17:30:07  -6.45  -4.21  -266.026198    2             
iter:   3  17:31:12  -7.34  -4.27  -266.026098    2             
iter:   4  17:32:18  -8.27  -5.20  -266.026095    2             

Converged after 4 iterations.

Dipole moment: (35.992325, 24.605854, -0.697498) |e|*Ang

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

Kinetic:       -617.797729
Potential:     +463.326954
External:        +0.000000
XC:            -122.199905
Entropy (-ST):   -0.549926
Local:          +10.919547
--------------------------
Free energy:   -266.301058
Extrapolated:  -266.026095

Fermi level: -2.89077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16629    0.23505
  0   295     -3.07516    0.21585
  0   296     -3.04498    0.20594
  0   297     -2.92013    0.14322

  1   294     -3.25041    0.24333
  1   295     -3.16637    0.23506
  1   296     -3.12446    0.22797
  1   297     -3.00302    0.18862



Forces in eV/Ang:
  0 Cu   -0.00320    0.00576    0.04295
  1 Cu    0.00467   -0.00339    0.04743
  2 Cu   -0.00366   -0.00359    0.04329
  3 Cu    0.00207   -0.00320    0.04955
  4 Cu   -0.00159   -0.00063    0.00062
  5 Cu    0.00643    0.02468   -0.01929
  6 Cu   -0.00279   -0.00645   -0.01417
  7 Cu    0.00191    0.02242    0.00111
  8 Cu   -0.00028   -0.00056    0.00056
  9 Cu   -0.00039   -0.00043   -0.00029
 10 Cu   -0.00058   -0.00074    0.00072
 11 Cu   -0.00044   -0.00020    0.00033
 12 Cu   -0.00152   -0.00070    0.00134
 13 Cu   -0.00022    0.00070    0.00202
 14 Cu    0.00111    0.00033   -0.00058
 15 Cu   -0.00140   -0.00157   -0.00071
 16 Cu   -0.00200    0.00322    0.04863
 17 Cu    0.00376    0.00656    0.03808
 18 Cu   -0.00044    0.00316    0.04675
 19 Cu    0.00462   -0.00215    0.04238
 20 Cu   -0.00571   -0.00242   -0.01285
 21 Cu   -0.00882    0.02419   -0.00731
 22 Cu   -0.01101    0.01768   -0.01319
 23 Cu   -0.00037    0.00009    0.00071
 24 Cu   -0.00051   -0.00022    0.00122
 25 Cu   -0.00046    0.00003    0.00077
 26 Cu   -0.00041   -0.00028    0.00091
 27 Cu   -0.00055   -0.00000    0.00091
 28 Cu   -0.00085   -0.00070    0.00071
 29 Cu   -0.00057    0.00017    0.00046
 30 Cu    0.00857    0.00228    0.04562
 31 Cu   -0.00480   -0.00702    0.03305
 32 Cu   -0.02018    0.03127    0.04775
 33 Cu   -0.00601    0.01957   -0.02930
 34 Cu   -0.00034   -0.00066    0.00056
 35 Cu   -0.00013   -0.00035   -0.00008
 36 Cu   -0.00074   -0.00033    0.00040
 37 Cu   -0.00059   -0.00085    0.00043
 38 Cu    0.00441    0.00933    0.03921
 39 Cu   -0.00676    0.00053    0.04313
 40 Cu   -0.00839    0.01439   -0.02858
 41 Cu    0.00259   -0.01743    0.00129
 42 Cu    0.01300    0.01781   -0.02518
 43 Cu   -0.00018   -0.00013    0.00038
 44 Cu   -0.00017   -0.00005    0.00134
 45 Cu   -0.00054   -0.00105   -0.00043
 46 Cu   -0.00035    0.00022    0.00052
 47 Cu   -0.00052   -0.00099    0.00001
 48 H    -0.00075   -0.00256    0.00057
 49 H    -0.00076   -0.00593   -0.00461
 50 H     0.00776   -0.00333   -0.00036
 51 H     0.00412   -0.00858   -0.00333
 52 H     0.01128   -0.00773   -0.00570
 53 H     0.00035   -0.00354   -0.00629
 54 H     0.00116   -0.00710   -0.01099
 55 H     0.00372    0.00202    0.00223
 56 H     0.00329   -0.00916    0.00045
 57 H     0.00669   -0.01486   -0.00753
 58 H     0.00567   -0.00823   -0.00019
 59 H     0.00603   -0.00369    0.00110
 60 H     0.00349   -0.00254   -0.02004
 61 H    -0.00098   -0.00608    0.00143
 62 H    -0.00015   -0.00788   -0.00361
 63 H    -0.01314   -0.03680   -0.02507
 64 H     0.01573   -0.03608    0.00991
 65 O     0.00722   -0.00970    0.00665
 66 O     0.00269   -0.01497   -0.00170
 67 O     0.00419   -0.01038    0.00783
 68 O    -0.00753   -0.01315    0.00018
 69 O    -0.01404    0.00356    0.00364
 70 O    -0.01296   -0.01013    0.03567
 71 O     0.00616   -0.01000   -0.01463
 72 O    -0.00324    0.06609    0.02242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166110    1.502766   14.200360    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447561    3.721125   14.196308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733651    1.502794   14.209946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015970    3.717928   14.201863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302484    4.477820   16.304489    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980127    2.293600   16.423774    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731543    4.449067   16.356351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434216    2.251173   16.323062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729809    5.932355   14.215245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015375    8.173613   14.193201    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298069    5.943656   14.203298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580900    8.177290   14.192855    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583891    6.708752   16.291105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286708    8.944662   16.298757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012444    6.709882   16.285988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280185    1.505583   14.220053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578909    3.719240   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145633    4.478525   16.268511    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576875    2.248155   16.287264    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161451    5.948886   14.190698    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444585    8.174173   14.187669    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724916    8.925788   16.277602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438661    6.698498   16.285099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154171    8.928420   16.277875    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296241    1.222524   20.081930    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207377    2.098535   19.047934    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882753    2.069433   20.841030    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045456    4.050630   19.547125    ( 0.0000,  0.0000,  0.0000)
  52 H      4.125982    3.549201   17.831945    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816138    3.527389   20.037974    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031672    4.696193   19.019322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532853    1.244685   20.747414    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372384    3.187622   19.979003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439919    5.753328   20.814724    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694315    6.440376   20.952084    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821571    8.649298   20.066970    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000891    8.730705   19.025121    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613016    7.806612   20.434254    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968188    8.436997   19.000073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672302    5.498413   20.230774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533190    7.051353   20.537042    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510577    2.113438   19.991769    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033016    3.953308   19.332592    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091067    8.634442   19.963511    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901312    2.138366   21.020631    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018090    6.603767   21.057944    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836202    8.671229   19.999192    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329691    4.396019   19.916215    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003122    6.219902   20.829197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:02  -6.74   +inf  -266.026182    2             
iter:   2  17:36:07  -7.36  -4.52  -266.026159    2             
iter:   3  17:37:12  -7.84  -4.73  -266.026140    2             

Converged after 3 iterations.

Dipole moment: (35.997834, 24.605059, -0.696966) |e|*Ang

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

Kinetic:       -617.888451
Potential:     +463.406923
External:        +0.000000
XC:            -122.187658
Entropy (-ST):   -0.549924
Local:          +10.918008
--------------------------
Free energy:   -266.301102
Extrapolated:  -266.026140

Fermi level: -2.89059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16595    0.23503
  0   295     -3.07500    0.21586
  0   296     -3.04487    0.20597
  0   297     -2.91995    0.14322

  1   294     -3.25023    0.24333
  1   295     -3.16611    0.23505
  1   296     -3.12425    0.22797
  1   297     -3.00282    0.18860



Forces in eV/Ang:
  0 Cu   -0.00321    0.00570    0.04265
  1 Cu    0.00469   -0.00353    0.04721
  2 Cu   -0.00370   -0.00367    0.04301
  3 Cu    0.00203   -0.00333    0.04930
  4 Cu   -0.00158   -0.00069    0.00083
  5 Cu    0.00643    0.02466   -0.01924
  6 Cu   -0.00275   -0.00652   -0.01399
  7 Cu    0.00196    0.02237    0.00116
  8 Cu   -0.00023   -0.00025   -0.00069
  9 Cu   -0.00040   -0.00047   -0.00126
 10 Cu   -0.00063   -0.00031   -0.00077
 11 Cu   -0.00045   -0.00024   -0.00098
 12 Cu   -0.00170   -0.00117   -0.00122
 13 Cu   -0.00066    0.00170   -0.00032
 14 Cu    0.00125   -0.00060   -0.00285
 15 Cu   -0.00110   -0.00087   -0.00350
 16 Cu   -0.00195    0.00327    0.04842
 17 Cu    0.00377    0.00670    0.03784
 18 Cu   -0.00046    0.00320    0.04651
 19 Cu    0.00466   -0.00201    0.04213
 20 Cu   -0.00571   -0.00238   -0.01277
 21 Cu   -0.00880    0.02424   -0.00716
 22 Cu   -0.01102    0.01775   -0.01296
 23 Cu   -0.00042   -0.00030   -0.00065
 24 Cu   -0.00032   -0.00012   -0.00066
 25 Cu   -0.00041   -0.00019   -0.00061
 26 Cu   -0.00036   -0.00024   -0.00082
 27 Cu   -0.00036   -0.00052   -0.00252
 28 Cu   -0.00076   -0.00027   -0.00280
 29 Cu   -0.00067   -0.00043   -0.00262
 30 Cu    0.00862    0.00219    0.04539
 31 Cu   -0.00478   -0.00716    0.03280
 32 Cu   -0.02022    0.03125    0.04791
 33 Cu   -0.00606    0.01951   -0.02904
 34 Cu   -0.00031   -0.00038   -0.00087
 35 Cu   -0.00012   -0.00038   -0.00117
 36 Cu   -0.00068   -0.00075   -0.00272
 37 Cu   -0.00042   -0.00034   -0.00293
 38 Cu    0.00437    0.00937    0.03896
 39 Cu   -0.00680    0.00066    0.04284
 40 Cu   -0.00844    0.01441   -0.02853
 41 Cu    0.00264   -0.01738    0.00136
 42 Cu    0.01298    0.01784   -0.02503
 43 Cu   -0.00015   -0.00034   -0.00097
 44 Cu   -0.00040    0.00003   -0.00051
 45 Cu   -0.00069   -0.00067   -0.00351
 46 Cu   -0.00041   -0.00030   -0.00260
 47 Cu   -0.00045   -0.00057   -0.00351
 48 H     0.00030   -0.00435    0.00101
 49 H     0.00025   -0.00598   -0.00157
 50 H     0.00453   -0.00334    0.00024
 51 H     0.00396   -0.00885   -0.00333
 52 H     0.01140   -0.00785   -0.00660
 53 H     0.00030   -0.00400   -0.00637
 54 H     0.00114   -0.00724   -0.01151
 55 H     0.00210   -0.00166    0.00139
 56 H     0.00332   -0.00986    0.00085
 57 H     0.00361   -0.00924   -0.00595
 58 H     0.00234   -0.00800   -0.00025
 59 H     0.00200   -0.00392    0.00226
 60 H     0.00091   -0.00351   -0.00529
 61 H    -0.00114   -0.00616    0.00168
 62 H     0.00028   -0.00747   -0.00054
 63 H    -0.00508   -0.01821   -0.00980
 64 H     0.00648   -0.01877    0.00484
 65 O     0.00527   -0.00817    0.00494
 66 O     0.00331   -0.01258    0.00234
 67 O     0.00399   -0.01094    0.00584
 68 O    -0.00386   -0.01004    0.00059
 69 O    -0.00933   -0.00129    0.00257
 70 O    -0.00952   -0.00824    0.02432
 71 O     0.00613   -0.00998   -0.01400
 72 O    -0.00314    0.04150    0.01542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166108    1.502763   14.200361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447558    3.721122   14.196304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733646    1.502791   14.209947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015966    3.717926   14.201863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302471    4.477813   16.304494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980125    2.293608   16.423783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731552    4.449066   16.356341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434206    2.251164   16.323048    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729806    5.932355   14.215245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015372    8.173611   14.193205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298066    5.943656   14.203300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580898    8.177288   14.192856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583888    6.708749   16.291103    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286702    8.944659   16.298753    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012440    6.709880   16.285984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280183    1.505579   14.220053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578909    3.719238   14.192739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145628    4.478521   16.268508    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576869    2.248151   16.287260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161450    5.948884   14.190697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444583    8.174172   14.187673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724912    8.925783   16.277590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438658    6.698498   16.285095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154167    8.928414   16.277865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296236    1.222506   20.081934    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207373    2.098495   19.047901    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882806    2.069412   20.841026    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045484    4.050567   19.547095    ( 0.0000,  0.0000,  0.0000)
  52 H      4.126061    3.549167   17.831941    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816142    3.527363   20.037929    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031681    4.696143   19.019244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532878    1.244699   20.747428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372409    3.187551   19.979003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439966    5.753225   20.814672    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694355    6.440318   20.952083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821613    8.649273   20.066977    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000917    8.730688   19.024981    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613009    7.806570   20.434263    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968187    8.436943   19.000048    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672213    5.498158   20.230599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533298    7.051102   20.537109    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510624    2.113374   19.991814    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033035    3.953196   19.332579    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091098    8.634372   19.963565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901264    2.138281   21.020630    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018182    6.603785   21.057969    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836119    8.671160   19.999432    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329735    4.395949   19.916113    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003100    6.220330   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  17:41:05  -5.56   +inf  -266.028097    3             
iter:   2  17:42:10  -5.20  -3.59  -266.027368    2             
iter:   3  17:43:15  -6.08  -3.67  -266.026139    2             
iter:   4  17:44:21  -7.40  -4.73  -266.026147    2             

Converged after 4 iterations.

Dipole moment: (36.004319, 24.603540, -0.698607) |e|*Ang

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

Kinetic:       -617.778470
Potential:     +463.303517
External:        +0.000000
XC:            -122.194453
Entropy (-ST):   -0.549911
Local:          +10.918214
--------------------------
Free energy:   -266.301102
Extrapolated:  -266.026147

Fermi level: -2.89115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16657    0.23504
  0   295     -3.07553    0.21585
  0   296     -3.04536    0.20594
  0   297     -2.92050    0.14321

  1   294     -3.25080    0.24333
  1   295     -3.16673    0.23506
  1   296     -3.12483    0.22797
  1   297     -3.00347    0.18865



Forces in eV/Ang:
  0 Cu   -0.00319    0.00579    0.04436
  1 Cu    0.00465   -0.00335    0.04881
  2 Cu   -0.00364   -0.00357    0.04472
  3 Cu    0.00210   -0.00315    0.05094
  4 Cu   -0.00158   -0.00065    0.00127
  5 Cu    0.00646    0.02464   -0.01858
  6 Cu   -0.00282   -0.00645   -0.01347
  7 Cu    0.00188    0.02241    0.00188
  8 Cu   -0.00033   -0.00068    0.00061
  9 Cu   -0.00038   -0.00039   -0.00032
 10 Cu   -0.00048   -0.00089    0.00069
 11 Cu   -0.00035   -0.00021    0.00023
 12 Cu   -0.00131   -0.00042    0.00198
 13 Cu   -0.00009    0.00005    0.00272
 14 Cu    0.00100    0.00061   -0.00011
 15 Cu   -0.00142   -0.00192   -0.00004
 16 Cu   -0.00203    0.00321    0.05000
 17 Cu    0.00376    0.00653    0.03948
 18 Cu   -0.00044    0.00316    0.04815
 19 Cu    0.00460   -0.00219    0.04379
 20 Cu   -0.00573   -0.00242   -0.01208
 21 Cu   -0.00884    0.02417   -0.00663
 22 Cu   -0.01101    0.01766   -0.01250
 23 Cu   -0.00031    0.00025    0.00068
 24 Cu   -0.00051   -0.00022    0.00137
 25 Cu   -0.00045    0.00011    0.00083
 26 Cu   -0.00046   -0.00029    0.00113
 27 Cu   -0.00064    0.00026    0.00184
 28 Cu   -0.00093   -0.00086    0.00187
 29 Cu   -0.00053    0.00057    0.00163
 30 Cu    0.00854    0.00231    0.04702
 31 Cu   -0.00481   -0.00699    0.03445
 32 Cu   -0.02018    0.03126    0.04846
 33 Cu   -0.00601    0.01956   -0.02870
 34 Cu   -0.00036   -0.00077    0.00062
 35 Cu   -0.00020   -0.00034   -0.00007
 36 Cu   -0.00079   -0.00015    0.00099
 37 Cu   -0.00062   -0.00110    0.00130
 38 Cu    0.00444    0.00933    0.04061
 39 Cu   -0.00673    0.00049    0.04453
 40 Cu   -0.00836    0.01439   -0.02780
 41 Cu    0.00257   -0.01743    0.00201
 42 Cu    0.01301    0.01781   -0.02452
 43 Cu   -0.00021   -0.00001    0.00047
 44 Cu   -0.00010   -0.00007    0.00145
 45 Cu   -0.00039   -0.00120    0.00137
 46 Cu   -0.00028    0.00054    0.00157
 47 Cu   -0.00055   -0.00112    0.00126
 48 H     0.00145   -0.00654    0.00131
 49 H     0.00148   -0.00617    0.00219
 50 H     0.00078   -0.00340    0.00096
 51 H     0.00319   -0.00892   -0.00311
 52 H     0.01141   -0.00787   -0.00643
 53 H     0.00024   -0.00445   -0.00639
 54 H     0.00111   -0.00723   -0.01172
 55 H     0.00028   -0.00625    0.00014
 56 H     0.00360   -0.01107    0.00175
 57 H     0.00025   -0.00270   -0.00413
 58 H    -0.00170   -0.00795   -0.00057
 59 H    -0.00237   -0.00412    0.00293
 60 H    -0.00184   -0.00462    0.01190
 61 H    -0.00140   -0.00632    0.00175
 62 H     0.00073   -0.00697    0.00281
 63 H     0.00471    0.00306    0.00831
 64 H    -0.00491    0.00156   -0.00212
 65 O     0.00226   -0.00596   -0.00021
 66 O     0.00369   -0.01180   -0.00141
 67 O     0.00265   -0.01152    0.00042
 68 O     0.00263   -0.00469    0.00085
 69 O    -0.00023   -0.00925    0.00032
 70 O    -0.00049   -0.00593    0.00177
 71 O     0.00674   -0.00933   -0.01427
 72 O    -0.00199   -0.00794    0.00131

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   232.169   232.166   0.8% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   1423.040  1423.040   4.6% |-|
Hamiltonian:                               144.648     0.635   0.0% |
 Atomic:                                    22.494     0.344   0.0% |
  XC Correction:                            22.151    22.151   0.1% |
 Calculate atomic Hamiltonians:             86.330    86.330   0.3% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.341     0.341   0.0% |
 XC 3D grid:                                34.846    34.846   0.1% |
LCAO initialization:                        83.090     0.173   0.0% |
 LCAO eigensolver:                           7.312     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.361     0.361   0.0% |
  Potential matrix:                          6.704     6.704   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              71.785    71.785   0.2% |
 Set positions (LCAO WFS):                   3.820     0.830   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.369     2.369   0.0% |
  ST tci:                                    0.411     0.411   0.0% |
  mktci:                                     0.205     0.205   0.0% |
PWDescriptor:                                0.121     0.121   0.0% |
Redistribute:                                0.756     0.756   0.0% |
SCF-cycle:                               23435.746     0.574   0.0% |
 Davidson:                               20928.842  6348.218  20.5% |-------|
  Apply H:                                1720.515  1681.451   5.4% |-|
   HMM T:                                   39.063    39.063   0.1% |
  Subspace diag:                          3286.097     0.195   0.0% |
   calc_h_matrix:                         2245.228   533.864   1.7% ||
    Apply H:                              1711.364  1672.532   5.4% |-|
     HMM T:                                 38.832    38.832   0.1% |
   diagonalize:                             41.153    41.153   0.1% |
   rotate_psi:                             999.521   999.521   3.2% ||
  calc. matrices:                         7032.330  3631.685  11.7% |----|
   Apply H:                               3400.645  3323.670  10.7% |---|
    HMM T:                                  76.975    76.975   0.2% |
  diagonalize:                             545.220   545.220   1.8% ||
  rotate_psi:                             1996.462  1996.462   6.5% |--|
 Density:                                 1338.769     0.013   0.0% |
  Atomic density matrices:                   6.518     6.518   0.0% |
  Mix:                                     514.434   514.434   1.7% ||
  Multipole moments:                         0.518     0.518   0.0% |
  Pseudo density:                          817.286   817.268   2.6% ||
   Symmetrize density:                       0.017     0.017   0.0% |
 Hamiltonian:                              819.498     3.519   0.0% |
  Atomic:                                  128.073     2.469   0.0% |
   XC Correction:                          125.604   125.604   0.4% |
  Calculate atomic Hamiltonians:           490.522   490.522   1.6% ||
  Communicate:                               0.005     0.005   0.0% |
  Poisson:                                   1.995     1.995   0.0% |
  XC 3D grid:                              195.382   195.382   0.6% |
 Orthonormalize:                           348.062     0.038   0.0% |
  calc_s_matrix:                            41.998    41.998   0.1% |
  inverse-cholesky:                          2.173     2.173   0.0% |
  projections:                             229.147   229.147   0.7% |
  rotate_psi_s:                             74.707    74.707   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                    5599.647  5599.647  18.1% |------|
-------------------------------------------------------------------
Total:                                             30919.218 100.0%

Date: Sat Aug 28 17:46:58 2021
