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

User:   hhkri@x075.nifl.fysik.dtu.dk
Date:   Wed Aug 25 08:50:49 2021
Arch:   x86_64
Pid:    10584
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  48

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 268.08 MiB
  Calculator: 770.79 MiB
    Density: 33.21 MiB
      Arrays: 12.00 MiB
      Localized functions: 16.60 MiB
      Mixer: 4.61 MiB
    Hamiltonian: 8.29 MiB
      Arrays: 7.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.45 MiB
    Wavefunctions: 729.28 MiB
      Arrays psit_nG: 343.81 MiB
      Eigensolver: 368.47 MiB
      Projections: 0.97 MiB
      Projectors: 1.83 MiB
      PW-descriptor: 14.20 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163670    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448837    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734003    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019170    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304336    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019170    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734003    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448837    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734003    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019170    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304336    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589503    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589503    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304336    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019170    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304336    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589503    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163670    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589503    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163670    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448837    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734003    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448837    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163670    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162999    1.564828   19.719260    ( 0.0000,  0.0000,  0.0000)
  49 H      7.384529    2.414599   18.511729    ( 0.0000,  0.0000,  0.0000)
  50 H      6.341878    2.287268   19.889076    ( 0.0000,  0.0000,  0.0000)
  51 H      3.227918    4.589366   19.856311    ( 0.0000,  0.0000,  0.0000)
  52 H      4.107896    4.542283   18.631409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.682033    4.050993   19.830150    ( 0.0000,  0.0000,  0.0000)
  54 H      1.236853    4.803544   18.662802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.796296    1.548411   20.011123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.803417    3.043179   20.021790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.163389    6.015165   19.718701    ( 0.0000,  0.0000,  0.0000)
  58 H      7.385188    6.866060   18.510411    ( 0.0000,  0.0000,  0.0000)
  59 H      6.345288    6.738830   19.887777    ( 0.0000,  0.0000,  0.0000)
  60 H      3.227370    9.043239   19.856120    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107640    8.995623   18.631522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.683709    8.503284   19.830566    ( 0.0000,  0.0000,  0.0000)
  63 H      1.237454    9.256124   18.663078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.796883    6.000730   20.011446    ( 0.0000,  0.0000,  0.0000)
  65 H      4.803813    7.494659   20.022118    ( 0.0000,  0.0000,  0.0000)
  66 O      7.379499    2.341082   19.549775    ( 0.0000,  0.0000,  0.0000)
  67 O      4.103459    4.554961   19.644293    ( 0.0000,  0.0000,  0.0000)
  68 O      1.108373    0.373670   19.662648    ( 0.0000,  0.0000,  0.0000)
  69 O      5.259445    2.294517   20.292955    ( 0.0000,  0.0000,  0.0000)
  70 O      7.380413    6.792417   19.549353    ( 0.0000,  0.0000,  0.0000)
  71 O      4.103028    9.009060   19.644400    ( 0.0000,  0.0000,  0.0000)
  72 O      1.106969    4.825203   19.662404    ( 0.0000,  0.0000,  0.0000)
  73 O      5.260069    6.746416   20.293162    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:51:55  +0.62   +inf  -315.380048    3             
iter:   2  08:52:13  -1.40  -1.12  -304.494768    4             
iter:   3  08:52:31  -0.88  -1.16  -341.921121    36            
iter:   4  08:52:49  -0.28  -1.09  -328.206095    36            
iter:   5  08:53:07  -1.61  -1.39  -289.210560    35            
iter:   6  08:53:25  -1.65  -1.52  -274.363212    3             
iter:   7  08:53:44  -0.83  -1.65  -358.979911    39            
iter:   8  08:54:02  -0.59  -1.15  -279.939978    37            
iter:   9  08:54:20  -1.76  -1.62  -287.751524    4             
iter:  10  08:54:38  -1.50  -1.53  -270.142812    4             
iter:  11  08:54:56  -2.24  -1.84  -267.741241    4             
iter:  12  08:55:14  -2.17  -2.11  -268.952990    35            
iter:  13  08:55:32  -2.31  -2.01  -267.085484    33            
iter:  14  08:55:50  -2.84  -2.15  -267.053242    3             
iter:  15  08:56:08  -2.85  -2.22  -266.605177    4             
iter:  16  08:56:26  -3.96  -2.64  -266.553817    3             
iter:  17  08:56:45  -3.41  -2.73  -266.517441    3             
iter:  18  08:57:03  -4.04  -2.80  -266.527392    4             
iter:  19  08:57:21  -4.31  -2.87  -266.509293    3             
iter:  20  08:57:39  -5.70  -3.19  -266.509106    3             
iter:  21  08:57:57  -4.55  -3.22  -266.511456    3             
iter:  22  08:58:15  -5.17  -3.40  -266.510047    3             
iter:  23  08:58:33  -6.22  -3.64  -266.509750    2             
iter:  24  08:58:51  -5.84  -3.67  -266.509136    2             
iter:  25  08:59:09  -5.63  -3.73  -266.509317    3             
iter:  26  08:59:27  -6.69  -3.69  -266.509160    2             
iter:  27  08:59:45  -6.19  -3.73  -266.509127    3             
iter:  28  09:00:04  -5.60  -3.83  -266.508810    3             
iter:  29  09:00:22  -6.35  -4.07  -266.508703    2             
iter:  30  09:00:40  -7.31  -4.24  -266.508688    2             
iter:  31  09:00:58  -6.62  -4.27  -266.508659    3             
iter:  32  09:01:16  -7.65  -4.48  -266.508664    2             

Converged after 32 iterations.

Dipole moment: (41.595316, -20.432635, 0.945797) |e|*Ang

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

Kinetic:       -554.908685
Potential:     +418.637478
External:        +0.000000
XC:            -140.888517
Entropy (-ST):   -0.523992
Local:          +10.913056
--------------------------
Free energy:   -266.770660
Extrapolated:  -266.508664

Fermi level: -1.55449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.83665    0.23596
  0   296     -1.81748    0.23319
  0   297     -1.65216    0.18161
  0   298     -1.27286    0.01411

  1   295     -1.86082    0.23884
  1   296     -1.85363    0.23805
  1   297     -1.78044    0.22637
  1   298     -1.64154    0.17621


No gap

Forces in eV/Ang:
  0 Cu    0.00151   -0.00012    0.03154
  1 Cu   -0.00000    0.00099    0.03891
  2 Cu    0.00200    0.00021    0.04287
  3 Cu    0.00246    0.00118    0.04625
  4 Cu    0.00246    0.00522   -0.02392
  5 Cu    0.00447    0.00140   -0.02085
  6 Cu   -0.00051    0.00225   -0.02357
  7 Cu   -0.00226    0.00370   -0.01962
  8 Cu    0.00821   -0.00342   -0.04805
  9 Cu   -0.00901   -0.02058   -0.03360
 10 Cu   -0.00434    0.01394   -0.02186
 11 Cu    0.00816   -0.00728   -0.02090
 12 Cu    0.00159   -0.02064    0.11884
 13 Cu    0.01341   -0.00051    0.08206
 14 Cu   -0.01153    0.00397    0.03097
 15 Cu   -0.02035   -0.01985    0.10848
 16 Cu   -0.00176   -0.00011    0.04619
 17 Cu   -0.00144    0.00140    0.03529
 18 Cu    0.00151   -0.00017    0.03153
 19 Cu    0.00004    0.00100    0.03891
 20 Cu   -0.00052    0.00226   -0.02359
 21 Cu   -0.00226    0.00370   -0.01966
 22 Cu   -0.00043    0.00630   -0.02542
 23 Cu   -0.00433    0.01393   -0.02177
 24 Cu    0.00819   -0.00733   -0.02087
 25 Cu   -0.00053   -0.01265   -0.03424
 26 Cu   -0.00054    0.00837   -0.05037
 27 Cu    0.01247    0.00485    0.05861
 28 Cu    0.00163   -0.02069    0.11888
 29 Cu    0.01350   -0.00054    0.08217
 30 Cu   -0.00176   -0.00011    0.04618
 31 Cu   -0.00144    0.00140    0.03527
 32 Cu   -0.00042    0.00633   -0.02542
 33 Cu   -0.00053    0.00436   -0.02765
 34 Cu   -0.00053   -0.01270   -0.03410
 35 Cu   -0.00055    0.00842   -0.05026
 36 Cu   -0.00489   -0.00273    0.07075
 37 Cu    0.01261    0.00473    0.05716
 38 Cu    0.00200    0.00022    0.04288
 39 Cu    0.00242    0.00119    0.04625
 40 Cu   -0.00052    0.00437   -0.02768
 41 Cu    0.00246    0.00521   -0.02394
 42 Cu    0.00448    0.00140   -0.02088
 43 Cu    0.00820   -0.00339   -0.04821
 44 Cu   -0.00905   -0.02062   -0.03356
 45 Cu   -0.01152    0.00407    0.03088
 46 Cu   -0.02038   -0.01987    0.10851
 47 Cu   -0.00495   -0.00282    0.07060
 48 H     2.33617   -3.44154    0.81538
 49 H    -0.07123    0.05717   -0.01076
 50 H    -0.62925   -0.00012    0.18731
 51 H    -5.28794    0.20204    1.22828
 52 H     0.01766   -0.00004   -0.22084
 53 H    -2.54928   -4.81570    1.04295
 54 H     0.09213   -0.01153   -0.35960
 55 H    -2.25992   -3.72439   -1.22911
 56 H    -2.31828    3.94260   -1.23543
 57 H     2.32246   -3.42692    0.81012
 58 H    -0.07097    0.05614    0.00398
 59 H    -0.67410    0.00101    0.20209
 60 H    -5.28764    0.20013    1.22675
 61 H     0.01815   -0.00024   -0.22014
 62 H    -2.54828   -4.81652    1.04435
 63 H     0.09228   -0.01118   -0.36279
 64 H    -2.26699   -3.73507   -1.23272
 65 H    -2.32352    3.95047   -1.23787
 66 O     0.27436    4.18801   -1.88515
 67 O     4.66512   -0.34422   -1.60064
 68 O     3.09985    4.16956   -0.90578
 69 O     2.58473   -0.05497    3.44095
 70 O     0.30944    4.18026   -1.90236
 71 O     4.66478   -0.34658   -1.59939
 72 O     3.10375    4.16635   -0.90741
 73 O     2.61698   -0.05094    3.43856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163966    1.483859   14.195604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448512    3.709214   14.196125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733847    1.484485   14.196548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019464    3.709694   14.196583    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304394    4.451204   16.300289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019653    2.225955   16.298963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733588    4.452091   16.297121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448103    2.225258   16.299915    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733847    5.936432   14.196552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019465    8.161640   14.196584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304317    5.935474   14.196102    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589483    8.162206   14.195521    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589953    6.678096   16.298117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304395    8.903149   16.300290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019656    6.677902   16.298967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304317    1.483525   14.196107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589483    3.710260   14.195525    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163494    4.451849   16.298555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589958    2.226144   16.298065    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163966    5.935808   14.195599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448510    8.161161   14.196127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733588    8.904042   16.297118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448102    6.677205   16.299916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163492    8.903794   16.298550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247212    1.440769   19.748652    ( 0.0000,  0.0000,  0.0000)
  49 H      7.381962    2.416659   18.511341    ( 0.0000,  0.0000,  0.0000)
  50 H      6.319195    2.287264   19.895828    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037302    4.596649   19.900588    ( 0.0000,  0.0000,  0.0000)
  52 H      4.108532    4.542281   18.623448    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590138    3.877400   19.867746    ( 0.0000,  0.0000,  0.0000)
  54 H      1.240174    4.803129   18.649839    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714832    1.414157   19.966817    ( 0.0000,  0.0000,  0.0000)
  56 H      4.719850    3.185299   19.977256    ( 0.0000,  0.0000,  0.0000)
  57 H      0.247107    5.891634   19.747904    ( 0.0000,  0.0000,  0.0000)
  58 H      7.382629    6.868083   18.510554    ( 0.0000,  0.0000,  0.0000)
  59 H      6.320989    6.738867   19.895062    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036765    9.050454   19.900341    ( 0.0000,  0.0000,  0.0000)
  61 H      4.108294    8.995614   18.623586    ( 0.0000,  0.0000,  0.0000)
  62 H      0.591850    8.329662   19.868212    ( 0.0000,  0.0000,  0.0000)
  63 H      1.240780    9.255721   18.650000    ( 0.0000,  0.0000,  0.0000)
  64 H      4.715164    5.866091   19.967010    ( 0.0000,  0.0000,  0.0000)
  65 H      4.720056    7.637063   19.977496    ( 0.0000,  0.0000,  0.0000)
  66 O      7.389389    2.492049   19.481821    ( 0.0000,  0.0000,  0.0000)
  67 O      4.271624    4.542553   19.586594    ( 0.0000,  0.0000,  0.0000)
  68 O      1.220114    0.523971   19.629997    ( 0.0000,  0.0000,  0.0000)
  69 O      5.352618    2.292536   20.416992    ( 0.0000,  0.0000,  0.0000)
  70 O      7.391567    6.943104   19.480778    ( 0.0000,  0.0000,  0.0000)
  71 O      4.271181    8.996567   19.586746    ( 0.0000,  0.0000,  0.0000)
  72 O      1.218851    4.975389   19.629694    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354405    6.744579   20.417113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:47  +1.67   +inf  -2758.300614    41            
iter:   2  09:02:05  +2.88  -0.36  -15916.626696    42            
iter:   3  09:02:24  +1.92  -0.18  -6366.031159    37            
iter:   4  09:02:42  +1.22  -0.30  -3775.732519    40            
iter:   5  09:03:00  +1.23  -0.32  -1705.540158    39            
iter:   6  09:03:18  +0.05  -0.42  -3361.914051    3             
iter:   7  09:03:36  +2.25  -0.32   418.701505    43            
iter:   8  09:03:54  +2.01  -0.83  -2409.714625    35            
iter:   9  09:04:13  +2.00  -0.52  -718.633539    39            
iter:  10  09:04:31  +0.76  -0.91  -498.522283    38            
iter:  11  09:04:49  -0.20  -1.09  -416.340266    36            
iter:  12  09:05:07  -0.54  -1.08  -454.680402    34            
iter:  13  09:05:25  -0.02  -0.98  -548.307764    35            
iter:  14  09:05:43  -0.65  -1.03  -413.158062    35            
iter:  15  09:06:01  -1.60  -1.11  -394.789179    35            
iter:  16  09:06:19  -0.82  -1.14  -386.446385    36            
iter:  17  09:06:38  -0.33  -1.26  -346.212285    39            
iter:  18  09:06:56  -1.11  -1.38  -342.990664    35            
iter:  19  09:07:14  -1.81  -1.24  -326.676287    36            
iter:  20  09:07:32  -2.10  -1.28  -334.134701    37            
iter:  21  09:07:50  -0.99  -1.29  -316.106976    38            
iter:  22  09:08:08  -1.10  -1.48  -312.676337    37            
iter:  23  09:08:26  -1.54  -1.32  -359.037338    39            
iter:  24  09:08:44  -2.27  -1.15  -351.950300    37            
iter:  25  09:09:02  -1.37  -1.18  -295.546921    37            
iter:  26  09:09:21  -1.31  -1.48  -277.615652    4             
iter:  27  09:09:39  -2.29  -1.69  -275.011924    3             
iter:  28  09:09:57  -1.80  -1.78  -269.799025    34            
iter:  29  09:10:15  -1.85  -1.86  -268.238755    33            
iter:  30  09:10:33  -2.45  -2.00  -266.014152    36            
iter:  31  09:10:51  -2.49  -2.13  -264.987201    35            
iter:  32  09:11:09  -2.59  -2.18  -264.586591    35            
iter:  33  09:11:27  -2.87  -2.31  -264.412771    34            
iter:  34  09:11:45  -3.00  -2.50  -264.010368    32            
iter:  35  09:12:03  -3.28  -2.68  -263.960047    4             
iter:  36  09:12:22  -3.59  -2.74  -263.943290    4             
iter:  37  09:12:40  -4.24  -2.90  -263.923582    3             
iter:  38  09:12:58  -3.91  -2.99  -263.922003    4             
iter:  39  09:13:16  -4.63  -3.11  -263.916541    4             
iter:  40  09:13:34  -4.22  -3.26  -263.911116    4             
iter:  41  09:13:52  -5.62  -3.45  -263.910818    3             
iter:  42  09:14:10  -5.22  -3.52  -263.911451    3             
iter:  43  09:14:28  -5.81  -3.72  -263.912129    3             
iter:  44  09:14:46  -5.99  -3.88  -263.912104    3             
iter:  45  09:15:05  -6.61  -4.06  -263.912050    2             
iter:  46  09:15:23  -6.09  -4.13  -263.912007    3             
iter:  47  09:15:41  -5.99  -4.21  -263.912064    2             
iter:  48  09:15:59  -7.10  -4.35  -263.912062    2             
iter:  49  09:16:17  -6.31  -4.39  -263.912009    3             
iter:  50  09:16:35  -6.93  -4.59  -263.912008    3             
iter:  51  09:16:53  -7.20  -4.75  -263.912007    2             
iter:  52  09:17:11  -7.95  -4.85  -263.912002    3             

Converged after 52 iterations.

Dipole moment: (41.287267, -16.920892, 0.756803) |e|*Ang

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

Kinetic:       -635.898157
Potential:     +478.435996
External:        +0.000000
XC:            -117.201614
Entropy (-ST):   -0.527292
Local:          +11.015419
--------------------------
Free energy:   -264.175648
Extrapolated:  -263.912002

Fermi level: -1.68933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.95960    0.23430
  0   296     -1.94788    0.23248
  0   297     -1.78646    0.18134
  0   298     -1.45411    0.02172

  1   295     -1.99569    0.23884
  1   296     -1.98617    0.23778
  1   297     -1.95083    0.23295
  1   298     -1.77625    0.17614


No gap

Forces in eV/Ang:
  0 Cu    0.00295   -0.00163    0.03798
  1 Cu    0.00125    0.00183    0.04416
  2 Cu    0.00046   -0.00137    0.04595
  3 Cu    0.00276    0.00192    0.04994
  4 Cu    0.00322    0.00501   -0.02957
  5 Cu    0.00446    0.00159   -0.02720
  6 Cu   -0.00093    0.00259   -0.02743
  7 Cu   -0.00195    0.00295   -0.02065
  8 Cu    0.01259    0.00183   -0.02491
  9 Cu   -0.00687   -0.01689   -0.01655
 10 Cu   -0.00678    0.00749   -0.00633
 11 Cu    0.00604   -0.00518    0.00127
 12 Cu    0.00549    0.00375    0.06239
 13 Cu    0.00215   -0.00571    0.05491
 14 Cu   -0.02886   -0.00137   -0.00413
 15 Cu   -0.00639   -0.00835    0.09549
 16 Cu   -0.00201    0.00047    0.05046
 17 Cu   -0.00211    0.00184    0.03807
 18 Cu    0.00294   -0.00011    0.03796
 19 Cu    0.00155    0.00172    0.04342
 20 Cu   -0.00020    0.00158   -0.02749
 21 Cu   -0.00166    0.00351   -0.02048
 22 Cu   -0.00107    0.00747   -0.02597
 23 Cu   -0.00653    0.00669   -0.00597
 24 Cu    0.00655   -0.00659    0.00150
 25 Cu   -0.00339   -0.00682   -0.00500
 26 Cu   -0.00078   -0.00012   -0.01525
 27 Cu    0.02057   -0.02954   -0.13310
 28 Cu    0.00579    0.00353    0.06276
 29 Cu    0.00153   -0.00594    0.05431
 30 Cu   -0.00190   -0.00137    0.05040
 31 Cu   -0.00208    0.00192    0.03856
 32 Cu   -0.00083    0.00602   -0.02595
 33 Cu   -0.00093    0.00375   -0.03665
 34 Cu   -0.00349   -0.00719   -0.00490
 35 Cu   -0.00054    0.00104   -0.01517
 36 Cu    0.00450   -0.00259    0.04920
 37 Cu    0.02045   -0.02961   -0.13014
 38 Cu    0.00058    0.00047    0.04576
 39 Cu    0.00249    0.00184    0.04912
 40 Cu   -0.00180    0.00308   -0.03691
 41 Cu    0.00338    0.00441   -0.02990
 42 Cu    0.00438    0.00195   -0.02702
 43 Cu    0.01225    0.00178   -0.02462
 44 Cu   -0.00716   -0.01808   -0.01647
 45 Cu   -0.02863   -0.00255   -0.00356
 46 Cu   -0.00589   -0.00884    0.09505
 47 Cu    0.00394   -0.00288    0.05028
 48 H     0.40979    1.50443   -0.76654
 49 H    -0.01299    0.20028   -1.97097
 50 H    -0.79355    0.47666    0.17542
 51 H     3.52070    0.01196   -1.07327
 52 H     0.07465   -0.02025   -1.99585
 53 H     1.34697    2.36132   -0.95345
 54 H     0.18065    0.19968   -1.29317
 55 H     1.95895    1.53963    1.27590
 56 H     2.08345   -1.69274    1.23359
 57 H     0.42013    1.49969   -0.76785
 58 H    -0.01185    0.19921   -1.98191
 59 H    -0.78916    0.48222    0.17282
 60 H     3.51753    0.01326   -1.07139
 61 H     0.07535   -0.02081   -1.99535
 62 H     1.34756    2.36428   -0.95534
 63 H     0.18010    0.20044   -1.29097
 64 H     1.97194    1.54445    1.27925
 65 H     2.09521   -1.69364    1.23540
 66 O     3.54371   -0.54638    1.78596
 67 O    -4.85542    0.03118    2.52005
 68 O    -1.90491   -3.82489    2.01784
 69 O    -5.46994   -0.06185   -1.13498
 70 O     3.51153   -0.53667    1.80263
 71 O    -4.85358    0.01511    2.51724
 72 O    -1.90574   -3.83027    2.02144
 73 O    -5.49104   -0.06411   -1.14961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163767    1.483942   14.196767    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448730    3.709712   14.196938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733952    1.484148   14.197077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019267    3.709870   14.197089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304355    4.451703   16.297413    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019329    2.225968   16.296977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733867    4.451995   16.296372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448596    2.225739   16.297290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733952    5.936095   14.197079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019267    8.161817   14.197089    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304330    5.935780   14.196931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589497    8.162003   14.196740    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589651    6.677979   16.296699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304356    8.903650   16.297413    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019330    6.677915   16.296978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304330    1.483832   14.196932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589496    3.710056   14.196741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163612    4.451915   16.296843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589652    2.226030   16.296682    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163767    5.935890   14.196765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448729    8.161660   14.196939    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733867    8.903943   16.296371    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448595    6.677686   16.297290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163612    8.903862   16.296841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.190683    1.524045   19.728922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.383685    2.415276   18.511601    ( 0.0000,  0.0000,  0.0000)
  50 H      6.334421    2.287267   19.891296    ( 0.0000,  0.0000,  0.0000)
  51 H      3.165255    4.591761   19.870867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.108105    4.542282   18.628792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651824    3.993926   19.842509    ( 0.0000,  0.0000,  0.0000)
  54 H      1.237945    4.803407   18.658541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.769516    1.504277   19.996558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.775946    3.089899   20.007150    ( 0.0000,  0.0000,  0.0000)
  57 H      0.190910    5.974556   19.728301    ( 0.0000,  0.0000,  0.0000)
  58 H      7.384347    6.866725   18.510458    ( 0.0000,  0.0000,  0.0000)
  59 H      6.337300    6.738842   19.890172    ( 0.0000,  0.0000,  0.0000)
  60 H      3.164711    9.045611   19.870657    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107855    8.995620   18.628913    ( 0.0000,  0.0000,  0.0000)
  62 H      0.653512    8.446208   19.842942    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238547    9.255992   18.658779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.770019    5.956469   19.996838    ( 0.0000,  0.0000,  0.0000)
  65 H      4.776279    7.541473   20.007449    ( 0.0000,  0.0000,  0.0000)
  66 O      7.382750    2.390711   19.527436    ( 0.0000,  0.0000,  0.0000)
  67 O      4.158741    4.550882   19.625325    ( 0.0000,  0.0000,  0.0000)
  68 O      1.145107    0.423080   19.651914    ( 0.0000,  0.0000,  0.0000)
  69 O      5.290075    2.293866   20.333730    ( 0.0000,  0.0000,  0.0000)
  70 O      7.384079    6.841953   19.526810    ( 0.0000,  0.0000,  0.0000)
  71 O      4.158306    9.004953   19.625447    ( 0.0000,  0.0000,  0.0000)
  72 O      1.143749    4.874575   19.651651    ( 0.0000,  0.0000,  0.0000)
  73 O      5.291081    6.745812   20.333909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:17:43  -0.91   +inf  -358.206664    36            
iter:   2  09:18:01  +0.72  -1.13  -499.627748    40            
iter:   3  09:18:19  +0.77  -0.91  -530.671332    38            
iter:   4  09:18:37  -0.72  -0.94  -293.718409    38            
iter:   5  09:18:55  -1.87  -1.65  -282.310789    4             
iter:   6  09:19:13  -2.21  -1.75  -277.330530    4             
iter:   7  09:19:31  -1.23  -1.86  -272.242330    36            
iter:   8  09:19:49  -3.09  -1.80  -270.571627    4             
iter:   9  09:20:07  -3.34  -1.89  -271.116698    3             
iter:  10  09:20:25  -1.63  -1.87  -271.371611    34            
iter:  11  09:20:44  -2.10  -1.92  -269.533728    36            
iter:  12  09:21:02  -3.28  -2.08  -269.386042    4             
iter:  13  09:21:20  -2.22  -2.08  -268.817402    4             
iter:  14  09:21:38  -3.19  -2.64  -268.654143    4             
iter:  15  09:21:56  -3.90  -2.83  -268.652454    3             
iter:  16  09:22:14  -3.12  -2.77  -268.677877    4             
iter:  17  09:22:32  -4.47  -2.99  -268.647800    4             
iter:  18  09:22:50  -3.68  -3.19  -268.630844    3             
iter:  19  09:23:08  -4.72  -3.23  -268.632151    3             
iter:  20  09:23:26  -4.04  -3.24  -268.633747    3             
iter:  21  09:23:44  -5.23  -3.25  -268.627828    3             
iter:  22  09:24:02  -5.68  -3.55  -268.627173    3             
iter:  23  09:24:20  -5.35  -3.64  -268.626680    3             
iter:  24  09:24:38  -5.88  -3.89  -268.626681    2             
iter:  25  09:24:56  -6.92  -3.91  -268.626670    2             
iter:  26  09:25:15  -6.18  -4.00  -268.626742    3             
iter:  27  09:25:33  -6.06  -4.16  -268.626666    3             
iter:  28  09:25:51  -6.55  -4.29  -268.626705    3             
iter:  29  09:26:09  -7.23  -4.43  -268.626671    2             
iter:  30  09:26:27  -6.64  -4.51  -268.626656    2             
iter:  31  09:26:45  -7.79  -4.63  -268.626640    2             

Converged after 31 iterations.

Dipole moment: (41.400098, -19.217459, 0.945119) |e|*Ang

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

Kinetic:       -594.829426
Potential:     +446.245691
External:        +0.000000
XC:            -130.764715
Entropy (-ST):   -0.523600
Local:          +10.983610
--------------------------
Free energy:   -268.888440
Extrapolated:  -268.626640

Fermi level: -1.54882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.82940    0.23575
  0   296     -1.81150    0.23314
  0   297     -1.64792    0.18232
  0   298     -1.26899    0.01435

  1   295     -1.85512    0.23884
  1   296     -1.84753    0.23800
  1   297     -1.78316    0.22810
  1   298     -1.63609    0.17632


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00040    0.03596
  1 Cu    0.00088    0.00133    0.04276
  2 Cu    0.00142   -0.00008    0.04578
  3 Cu    0.00222    0.00147    0.04935
  4 Cu    0.00250    0.00501   -0.02609
  5 Cu    0.00431    0.00151   -0.02301
  6 Cu   -0.00022    0.00217   -0.02487
  7 Cu   -0.00211    0.00366   -0.01999
  8 Cu    0.00971   -0.00174   -0.04290
  9 Cu   -0.00783   -0.01944   -0.03026
 10 Cu   -0.00497    0.01153   -0.01854
 11 Cu    0.00732   -0.00695   -0.01520
 12 Cu    0.00238   -0.01315    0.10142
 13 Cu    0.00879   -0.00203    0.07656
 14 Cu   -0.01664    0.00224    0.02424
 15 Cu   -0.01565   -0.01637    0.10826
 16 Cu   -0.00154   -0.00042    0.04917
 17 Cu   -0.00150    0.00168    0.03837
 18 Cu    0.00177   -0.00043    0.03595
 19 Cu    0.00090    0.00134    0.04276
 20 Cu   -0.00022    0.00218   -0.02486
 21 Cu   -0.00212    0.00366   -0.02001
 22 Cu   -0.00039    0.00647   -0.02512
 23 Cu   -0.00496    0.01154   -0.01850
 24 Cu    0.00733   -0.00698   -0.01518
 25 Cu   -0.00173   -0.01041   -0.02638
 26 Cu   -0.00092    0.00568   -0.04088
 27 Cu    0.01655   -0.00638   -0.01126
 28 Cu    0.00241   -0.01319    0.10141
 29 Cu    0.00884   -0.00207    0.07667
 30 Cu   -0.00153   -0.00042    0.04917
 31 Cu   -0.00149    0.00168    0.03838
 32 Cu   -0.00039    0.00650   -0.02513
 33 Cu   -0.00095    0.00408   -0.03037
 34 Cu   -0.00172   -0.01042   -0.02631
 35 Cu   -0.00092    0.00571   -0.04083
 36 Cu   -0.00144   -0.00280    0.06727
 37 Cu    0.01665   -0.00640   -0.01132
 38 Cu    0.00142   -0.00008    0.04579
 39 Cu    0.00221    0.00148    0.04933
 40 Cu   -0.00094    0.00409   -0.03038
 41 Cu    0.00250    0.00500   -0.02609
 42 Cu    0.00432    0.00151   -0.02303
 43 Cu    0.00970   -0.00173   -0.04295
 44 Cu   -0.00785   -0.01947   -0.03024
 45 Cu   -0.01665    0.00226    0.02414
 46 Cu   -0.01563   -0.01638    0.10823
 47 Cu   -0.00148   -0.00281    0.06728
 48 H     0.65921   -0.36824   -0.01180
 49 H    -0.08258    0.12868   -0.57710
 50 H    -0.56765    0.18992    0.07094
 51 H     0.73175   -0.00892   -0.22468
 52 H     0.09966   -0.00996   -0.94949
 53 H     0.40471    0.62397   -0.14740
 54 H     0.16649    0.08520   -0.86389
 55 H    -0.16692   -0.72435   -0.02847
 56 H    -0.08908    0.69367   -0.01987
 57 H     0.66556   -0.37428   -0.01271
 58 H    -0.08135    0.12775   -0.56472
 59 H    -0.59359    0.19299    0.07960
 60 H     0.72975   -0.00876   -0.22369
 61 H     0.10024   -0.01030   -0.94868
 62 H     0.40530    0.62651   -0.14763
 63 H     0.16620    0.08544   -0.86545
 64 H    -0.16019   -0.71827   -0.02489
 65 H    -0.08317    0.69002   -0.01744
 66 O     2.20363    0.88594   -0.40521
 67 O    -1.54235   -0.09235    0.56401
 68 O    -0.14068   -1.50691    0.82003
 69 O    -1.64374    0.06085    1.50027
 70 O     2.19913    0.89554   -0.41792
 71 O    -1.54239   -0.09918    0.56243
 72 O    -0.14001   -1.50721    0.81856
 73 O    -1.63739    0.05992    1.48446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164553    1.483783   14.193184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448073    3.708100   14.194414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733548    1.485120   14.195518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019877    3.709294   14.195783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304544    4.450549   16.305932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020096    2.225815   16.303336    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732544    4.452195   16.298432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447262    2.224358   16.306211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733549    5.937068   14.195524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019879    8.161239   14.195785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304199    5.934902   14.194683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589425    8.162497   14.193282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590976    6.677559   16.296430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304547    8.902493   16.305932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020102    6.677759   16.303347    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304200    1.482952   14.194691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589424    3.710552   14.193289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163461    4.451685   16.302417    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590986    2.225607   16.296395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164553    5.935732   14.193177    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448071    8.160045   14.194416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732544    8.904147   16.298423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447263    6.676303   16.306210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163457    8.903630   16.302415    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260787    1.464759   19.735741    ( 0.0000,  0.0000,  0.0000)
  49 H      7.376989    2.425204   18.469393    ( 0.0000,  0.0000,  0.0000)
  50 H      6.287076    2.301123   19.898236    ( 0.0000,  0.0000,  0.0000)
  51 H      3.168839    4.593013   19.866042    ( 0.0000,  0.0000,  0.0000)
  52 H      4.115543    4.541555   18.557432    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657340    3.994093   19.841578    ( 0.0000,  0.0000,  0.0000)
  54 H      1.250960    4.809515   18.592120    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736050    1.416344   19.982903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.747609    3.177649   19.994063    ( 0.0000,  0.0000,  0.0000)
  57 H      0.261349    5.914968   19.735005    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377743    6.876575   18.469291    ( 0.0000,  0.0000,  0.0000)
  59 H      6.287640    6.752933   19.897884    ( 0.0000,  0.0000,  0.0000)
  60 H      3.168151    9.046857   19.865891    ( 0.0000,  0.0000,  0.0000)
  61 H      4.115340    8.994867   18.557620    ( 0.0000,  0.0000,  0.0000)
  62 H      0.659081    8.446553   19.842007    ( 0.0000,  0.0000,  0.0000)
  63 H      1.251543    9.262120   18.592215    ( 0.0000,  0.0000,  0.0000)
  64 H      4.736977    5.868879   19.983411    ( 0.0000,  0.0000,  0.0000)
  65 H      4.748325    7.629030   19.994516    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546121    2.494801   19.480113    ( 0.0000,  0.0000,  0.0000)
  67 O      4.090147    4.540901   19.651401    ( 0.0000,  0.0000,  0.0000)
  68 O      1.164040    0.352404   19.703215    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194487    2.297788   20.475608    ( 0.0000,  0.0000,  0.0000)
  70 O      7.547452    6.946671   19.478398    ( 0.0000,  0.0000,  0.0000)
  71 O      4.089706    8.994452   19.651419    ( 0.0000,  0.0000,  0.0000)
  72 O      1.162768    4.803847   19.702830    ( 0.0000,  0.0000,  0.0000)
  73 O      5.196260    6.749704   20.474610    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:27:16  -0.23   +inf  -335.531543    39            
iter:   2  09:27:34  +1.24  -1.13  -909.558397    4             
iter:   3  09:27:52  -0.48  -0.68  -297.743931    37            
iter:   4  09:28:11  -1.73  -1.48  -281.446342    32            
iter:   5  09:28:29  -1.75  -1.68  -270.948902    33            
iter:   6  09:28:47  -2.10  -2.00  -270.097655    33            
iter:   7  09:29:05  -2.47  -1.94  -269.194366    35            
iter:   8  09:29:23  -2.61  -2.17  -268.434189    4             
iter:   9  09:29:41  -2.58  -2.33  -268.234622    35            
iter:  10  09:29:59  -2.94  -2.31  -268.168305    4             
iter:  11  09:30:17  -4.05  -2.49  -268.111599    4             
iter:  12  09:30:35  -2.79  -2.51  -267.984391    4             
iter:  13  09:30:53  -4.05  -2.72  -267.975670    4             
iter:  14  09:31:11  -4.03  -2.70  -267.937736    3             
iter:  15  09:31:29  -4.74  -2.97  -267.934861    3             
iter:  16  09:31:47  -4.45  -3.09  -267.936753    4             
iter:  17  09:32:05  -4.53  -3.12  -267.931815    4             
iter:  18  09:32:24  -5.73  -3.49  -267.931948    3             
iter:  19  09:32:42  -5.79  -3.52  -267.931684    3             
iter:  20  09:33:00  -5.62  -3.59  -267.931993    3             
iter:  21  09:33:18  -6.30  -3.67  -267.932205    3             
iter:  22  09:33:36  -5.62  -3.73  -267.932091    3             
iter:  23  09:33:54  -6.70  -3.88  -267.932013    3             
iter:  24  09:34:12  -6.54  -3.98  -267.932017    3             
iter:  25  09:34:30  -5.80  -4.07  -267.932236    3             
iter:  26  09:34:48  -6.67  -4.16  -267.932078    3             
iter:  27  09:35:06  -7.17  -4.36  -267.932058    3             
iter:  28  09:35:24  -7.65  -4.59  -267.932066    2             

Converged after 28 iterations.

Dipole moment: (43.623445, -20.598768, 0.592481) |e|*Ang

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

Kinetic:       -632.310154
Potential:     +474.146300
External:        +0.000000
XC:            -120.546857
Entropy (-ST):   -0.524086
Local:          +11.040688
--------------------------
Free energy:   -268.194109
Extrapolated:  -267.932066

Fermi level: -1.83187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.10236    0.23433
  0   296     -2.09896    0.23382
  0   297     -1.93610    0.18482
  0   298     -1.54848    0.01388

  1   295     -2.13861    0.23888
  1   296     -2.12965    0.23789
  1   297     -2.05941    0.22670
  1   298     -1.91628    0.17483


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00185    0.03623
  1 Cu    0.00131    0.00277    0.04237
  2 Cu    0.00075   -0.00202    0.04274
  3 Cu    0.00154    0.00304    0.05001
  4 Cu    0.00358    0.00415   -0.03892
  5 Cu    0.00645    0.00063   -0.02974
  6 Cu   -0.00110    0.00092   -0.03620
  7 Cu   -0.00234    0.00362   -0.02536
  8 Cu    0.01376    0.00056   -0.00094
  9 Cu   -0.00144   -0.01758    0.01092
 10 Cu   -0.00391    0.00709    0.00780
 11 Cu    0.00164   -0.00612    0.01383
 12 Cu   -0.02100   -0.00151    0.06830
 13 Cu    0.00524   -0.00761    0.07041
 14 Cu    0.01777    0.00449    0.13336
 15 Cu   -0.00391   -0.02440    0.05125
 16 Cu   -0.00030   -0.00173    0.04909
 17 Cu   -0.00135    0.00301    0.03516
 18 Cu    0.00096   -0.00180    0.03624
 19 Cu    0.00127    0.00278    0.04239
 20 Cu   -0.00109    0.00092   -0.03616
 21 Cu   -0.00234    0.00363   -0.02536
 22 Cu   -0.00195    0.00649   -0.03195
 23 Cu   -0.00393    0.00704    0.00770
 24 Cu    0.00160   -0.00609    0.01391
 25 Cu   -0.00668   -0.00673    0.01130
 26 Cu   -0.00292    0.00120    0.01273
 27 Cu    0.00392   -0.03634   -0.11179
 28 Cu   -0.02112   -0.00124    0.06791
 29 Cu    0.00508   -0.00765    0.07000
 30 Cu   -0.00030   -0.00173    0.04908
 31 Cu   -0.00135    0.00301    0.03522
 32 Cu   -0.00194    0.00647   -0.03192
 33 Cu   -0.00142    0.00474   -0.04412
 34 Cu   -0.00669   -0.00664    0.01107
 35 Cu   -0.00292    0.00112    0.01245
 36 Cu    0.00759    0.03075    0.11596
 37 Cu    0.00364   -0.03589   -0.10790
 38 Cu    0.00075   -0.00202    0.04275
 39 Cu    0.00158    0.00304    0.05002
 40 Cu   -0.00145    0.00475   -0.04408
 41 Cu    0.00359    0.00416   -0.03884
 42 Cu    0.00645    0.00063   -0.02976
 43 Cu    0.01378    0.00047   -0.00074
 44 Cu   -0.00140   -0.01756    0.01096
 45 Cu    0.01775    0.00445    0.13292
 46 Cu   -0.00387   -0.02441    0.05100
 47 Cu    0.00771    0.03100    0.11575
 48 H     0.24772    1.39140   -0.59044
 49 H     0.31271    0.14768    0.10600
 50 H    -0.38475    0.56642    0.99187
 51 H    -2.66510    0.10351    0.48213
 52 H    -0.17903   -0.01123    1.42900
 53 H    -0.89258   -1.78679    0.12272
 54 H    -0.11018   -0.10148    2.00924
 55 H     0.44625    1.37210    1.18081
 56 H     0.44602   -1.42090    1.14720
 57 H     0.25048    1.39944   -0.59546
 58 H     0.30652    0.14637    0.06834
 59 H    -0.37728    0.56852    0.98235
 60 H    -2.65703    0.10398    0.47923
 61 H    -0.17961   -0.01185    1.42785
 62 H    -0.89779   -1.79573    0.12286
 63 H    -0.10958   -0.10162    2.01593
 64 H     0.44659    1.36263    1.17119
 65 H     0.44689   -1.41085    1.13787
 66 O    -1.15425   -1.76043    0.53809
 67 O     2.44925   -0.15257   -2.81879
 68 O     1.24008    1.95832   -2.31277
 69 O     0.08669   -0.03314   -2.85560
 70 O    -1.14701   -1.76690    0.58024
 71 O     2.44310   -0.16351   -2.81397
 72 O     1.23221    1.95104   -2.30554
 73 O     0.07414   -0.03213   -2.83690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164064    1.483882   14.195413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448482    3.709103   14.195984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733799    1.484515   14.196488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019497    3.709653   14.196595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304427    4.451267   16.300632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019619    2.225910   16.299380    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733367    4.452070   16.297150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448092    2.225217   16.300661    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733800    5.936463   14.196491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019498    8.161599   14.196596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304281    5.935448   14.196081    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589469    8.162190   14.195433    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590151    6.677820   16.296597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304428    8.903213   16.300633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019622    6.677856   16.299385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304281    1.483500   14.196086    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589469    3.710243   14.195436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163555    4.451828   16.298949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590157    2.225870   16.296573    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164064    5.935830   14.195409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448481    8.161049   14.195986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733367    8.904020   16.297146    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448092    6.677164   16.300661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163553    8.903774   16.298948    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217174    1.501642   19.731499    ( 0.0000,  0.0000,  0.0000)
  49 H      7.381155    2.419027   18.495652    ( 0.0000,  0.0000,  0.0000)
  50 H      6.316531    2.292503   19.893919    ( 0.0000,  0.0000,  0.0000)
  51 H      3.166609    4.592234   19.869044    ( 0.0000,  0.0000,  0.0000)
  52 H      4.110916    4.542008   18.601827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653908    3.993989   19.842157    ( 0.0000,  0.0000,  0.0000)
  54 H      1.242863    4.805715   18.633442    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756870    1.471049   19.991398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.765238    3.123058   20.002205    ( 0.0000,  0.0000,  0.0000)
  57 H      0.217527    5.952039   19.730834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381851    6.870447   18.494902    ( 0.0000,  0.0000,  0.0000)
  59 H      6.318535    6.744167   19.893086    ( 0.0000,  0.0000,  0.0000)
  60 H      3.166011    9.046082   19.868856    ( 0.0000,  0.0000,  0.0000)
  61 H      4.110683    8.995335   18.601973    ( 0.0000,  0.0000,  0.0000)
  62 H      0.655616    8.446338   19.842589    ( 0.0000,  0.0000,  0.0000)
  63 H      1.243458    9.258307   18.633626    ( 0.0000,  0.0000,  0.0000)
  64 H      4.757533    5.923371   19.991764    ( 0.0000,  0.0000,  0.0000)
  65 H      4.765716    7.574559   20.002562    ( 0.0000,  0.0000,  0.0000)
  66 O      7.444484    2.430044   19.509554    ( 0.0000,  0.0000,  0.0000)
  67 O      4.132821    4.547110   19.635179    ( 0.0000,  0.0000,  0.0000)
  68 O      1.152261    0.396373   19.671300    ( 0.0000,  0.0000,  0.0000)
  69 O      5.253954    2.295348   20.387343    ( 0.0000,  0.0000,  0.0000)
  70 O      7.445814    6.881524   19.508516    ( 0.0000,  0.0000,  0.0000)
  71 O      4.132384    9.000985   19.635261    ( 0.0000,  0.0000,  0.0000)
  72 O      1.150936    4.847848   19.670990    ( 0.0000,  0.0000,  0.0000)
  73 O      5.255250    6.747283   20.387077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:35:56  -1.43   +inf  -282.432086    36            
iter:   2  09:36:14  -1.27  -1.63  -281.338868    36            
iter:   3  09:36:32  -1.92  -1.66  -270.961703    4             
iter:   4  09:36:50  -2.91  -2.19  -269.940858    4             
iter:   5  09:37:08  -2.26  -2.44  -269.907016    35            
iter:   6  09:37:26  -2.85  -2.17  -269.301210    3             
iter:   7  09:37:44  -3.61  -2.65  -269.228290    3             
iter:   8  09:38:02  -3.08  -2.74  -269.313316    3             
iter:   9  09:38:20  -3.40  -2.55  -269.186726    4             
iter:  10  09:38:39  -4.93  -3.01  -269.180296    3             
iter:  11  09:38:57  -4.30  -3.13  -269.175493    3             
iter:  12  09:39:15  -4.71  -3.27  -269.175819    3             
iter:  13  09:39:33  -5.51  -3.32  -269.174361    2             
iter:  14  09:39:51  -5.86  -3.46  -269.174006    3             
iter:  15  09:40:09  -4.97  -3.54  -269.174490    3             
iter:  16  09:40:27  -5.73  -3.64  -269.174093    3             
iter:  17  09:40:45  -6.59  -3.89  -269.174046    2             
iter:  18  09:41:03  -5.81  -3.97  -269.173985    2             
iter:  19  09:41:21  -6.49  -3.97  -269.173912    3             
iter:  20  09:41:39  -6.58  -4.32  -269.173856    3             
iter:  21  09:41:58  -6.97  -4.41  -269.173797    2             
iter:  22  09:42:16  -7.78  -4.62  -269.173789    2             

Converged after 22 iterations.

Dipole moment: (43.829606, -19.743476, 0.830056) |e|*Ang

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

Kinetic:       -611.512394
Potential:     +458.239515
External:        +0.000000
XC:            -126.651284
Entropy (-ST):   -0.523483
Local:          +11.012115
--------------------------
Free energy:   -269.435530
Extrapolated:  -269.173789

Fermi level: -1.64137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.92003    0.23549
  0   296     -1.90597    0.23344
  0   297     -1.74307    0.18360
  0   298     -1.35930    0.01405

  1   295     -1.94768    0.23884
  1   296     -1.93978    0.23796
  1   297     -1.87334    0.22763
  1   298     -1.72772    0.17585


No gap

Forces in eV/Ang:
  0 Cu    0.00144   -0.00092    0.03659
  1 Cu    0.00115    0.00186    0.04398
  2 Cu    0.00115   -0.00071    0.04517
  3 Cu    0.00185    0.00203    0.04996
  4 Cu    0.00283    0.00473   -0.03174
  5 Cu    0.00517    0.00120   -0.02647
  6 Cu   -0.00051    0.00176   -0.03014
  7 Cu   -0.00237    0.00357   -0.02318
  8 Cu    0.01074   -0.00067   -0.02503
  9 Cu   -0.00542   -0.01871   -0.01311
 10 Cu   -0.00371    0.00978   -0.00687
 11 Cu    0.00551   -0.00658   -0.00199
 12 Cu   -0.00485   -0.00908    0.08712
 13 Cu    0.00780   -0.00372    0.07468
 14 Cu   -0.00680    0.00248    0.05554
 15 Cu   -0.01166   -0.01896    0.08452
 16 Cu   -0.00105   -0.00091    0.04942
 17 Cu   -0.00130    0.00225    0.03765
 18 Cu    0.00144   -0.00091    0.03659
 19 Cu    0.00115    0.00187    0.04397
 20 Cu   -0.00051    0.00176   -0.03012
 21 Cu   -0.00238    0.00357   -0.02320
 22 Cu   -0.00082    0.00649   -0.02883
 23 Cu   -0.00372    0.00976   -0.00689
 24 Cu    0.00550   -0.00657   -0.00196
 25 Cu   -0.00400   -0.00915   -0.00999
 26 Cu   -0.00218    0.00403   -0.01795
 27 Cu    0.01212   -0.01796   -0.05642
 28 Cu   -0.00488   -0.00905    0.08698
 29 Cu    0.00779   -0.00375    0.07455
 30 Cu   -0.00105   -0.00092    0.04942
 31 Cu   -0.00130    0.00225    0.03768
 32 Cu   -0.00082    0.00649   -0.02882
 33 Cu   -0.00106    0.00431   -0.03662
 34 Cu   -0.00399   -0.00910   -0.01003
 35 Cu   -0.00218    0.00400   -0.01802
 36 Cu    0.00198    0.00885    0.07949
 37 Cu    0.01209   -0.01780   -0.05474
 38 Cu    0.00115   -0.00070    0.04517
 39 Cu    0.00186    0.00203    0.04996
 40 Cu   -0.00105    0.00432   -0.03660
 41 Cu    0.00283    0.00474   -0.03172
 42 Cu    0.00518    0.00121   -0.02649
 43 Cu    0.01075   -0.00072   -0.02499
 44 Cu   -0.00541   -0.01870   -0.01309
 45 Cu   -0.00680    0.00245    0.05535
 46 Cu   -0.01164   -0.01897    0.08444
 47 Cu    0.00199    0.00890    0.07943
 48 H     0.36748    0.43883   -0.29407
 49 H     0.06704    0.10188   -0.44692
 50 H    -0.22852    0.39177    0.31504
 51 H    -0.36440    0.01347    0.00089
 52 H     0.03343   -0.00405    0.17723
 53 H    -0.01602   -0.23405   -0.04115
 54 H     0.02116    0.06842    0.49970
 55 H     0.18391    0.22111    0.41639
 56 H     0.21610   -0.22621    0.38662
 57 H     0.37045    0.44258   -0.29755
 58 H     0.06749    0.10177   -0.45458
 59 H    -0.22592    0.39611    0.31072
 60 H    -0.36376    0.01345    0.00061
 61 H     0.03348   -0.00410    0.17652
 62 H    -0.01723   -0.23511   -0.04109
 63 H     0.02138    0.06860    0.50264
 64 H     0.18722    0.21909    0.41493
 65 H     0.21976   -0.22316    0.38482
 66 O     0.37379   -0.19756    0.43535
 67 O    -0.29147   -0.10451   -0.88893
 68 O     0.32740   -0.33240   -0.70095
 69 O    -0.70398   -0.01278   -0.11943
 70 O     0.36396   -0.20069    0.45013
 71 O    -0.29298   -0.11305   -0.88758
 72 O     0.32543   -0.33414   -0.69780
 73 O    -0.70969   -0.01269   -0.11857

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         HO      |  
 |    |         H   H  O |  
 |   H|O   H             |  
 |   H|       OO  H    H |  
 | H  |H      H      OCu |  
 |  O |  H Ou    Cu  H Cu|  
 |  H |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu             |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165354    1.483766   14.191888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447753    3.706779   14.193952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733316    1.485771   14.195353    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020222    3.708833   14.196012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303997    4.450020   16.311767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020623    2.225499   16.308636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732322    4.452378   16.303275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446541    2.222930   16.311621    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733316    5.937716   14.195354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020222    8.160779   14.196018    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303848    5.934283   14.194430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589233    8.162737   14.192641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591728    6.675936   16.291044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303996    8.901968   16.311753    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020626    6.677441   16.308631    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303849    1.482338   14.194432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589233    3.710788   14.192638    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163702    4.452643   16.308456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591733    2.224001   16.291179    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165355    5.935711   14.191887    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447752    8.158725   14.193956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732322    8.904326   16.303249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446543    6.674875   16.311611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163700    8.904593   16.308447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276982    1.522436   19.705792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.385923    2.431864   18.440207    ( 0.0000,  0.0000,  0.0000)
  50 H      6.280131    2.335059   19.927448    ( 0.0000,  0.0000,  0.0000)
  51 H      3.119953    4.594333   19.870515    ( 0.0000,  0.0000,  0.0000)
  52 H      4.116214    4.541416   18.600389    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648274    3.960416   19.840065    ( 0.0000,  0.0000,  0.0000)
  54 H      1.248554    4.814083   18.665051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.761583    1.462131   20.026597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.774361    3.131890   20.034578    ( 0.0000,  0.0000,  0.0000)
  57 H      0.277689    5.973158   19.704739    ( 0.0000,  0.0000,  0.0000)
  58 H      7.386688    6.883250   18.438998    ( 0.0000,  0.0000,  0.0000)
  59 H      6.281694    6.787218   19.926419    ( 0.0000,  0.0000,  0.0000)
  60 H      3.119381    9.048173   19.870312    ( 0.0000,  0.0000,  0.0000)
  61 H      4.115999    8.994731   18.600484    ( 0.0000,  0.0000,  0.0000)
  62 H      0.649878    8.412705   19.840504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.249166    9.266700   18.665484    ( 0.0000,  0.0000,  0.0000)
  64 H      4.762671    5.914318   20.026869    ( 0.0000,  0.0000,  0.0000)
  65 H      4.775291    7.583661   20.034791    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524776    2.446507   19.536461    ( 0.0000,  0.0000,  0.0000)
  67 O      4.096007    4.533382   19.550156    ( 0.0000,  0.0000,  0.0000)
  68 O      1.196401    0.353883   19.613027    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164631    2.294981   20.419808    ( 0.0000,  0.0000,  0.0000)
  70 O      7.525204    6.897822   19.536572    ( 0.0000,  0.0000,  0.0000)
  71 O      4.095417    8.986266   19.550348    ( 0.0000,  0.0000,  0.0000)
  72 O      1.194910    4.805165   19.612995    ( 0.0000,  0.0000,  0.0000)
  73 O      5.165628    6.746925   20.419316    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:42:47  -1.63   +inf  -270.154021    4             
iter:   2  09:43:05  -2.59  -2.12  -269.689015    4             
iter:   3  09:43:23  -3.04  -2.16  -269.360710    3             
iter:   4  09:43:41  -2.35  -2.29  -268.828767    4             
iter:   5  09:43:59  -3.26  -2.49  -268.706514    4             
iter:   6  09:44:17  -3.17  -2.65  -268.675191    3             
iter:   7  09:44:36  -3.62  -2.82  -268.661528    3             
iter:   8  09:44:54  -4.22  -2.97  -268.647176    3             
iter:   9  09:45:12  -3.69  -3.07  -268.648029    3             
iter:  10  09:45:30  -5.02  -3.13  -268.639604    3             
iter:  11  09:45:48  -4.99  -3.38  -268.643598    3             
iter:  12  09:46:06  -4.33  -3.26  -268.638721    3             
iter:  13  09:46:24  -5.37  -3.68  -268.638926    2             
iter:  14  09:46:42  -5.23  -3.70  -268.638063    2             
iter:  15  09:47:00  -5.16  -3.80  -268.638535    3             
iter:  16  09:47:18  -6.01  -4.00  -268.638241    2             
iter:  17  09:47:36  -6.02  -4.19  -268.637881    2             
iter:  18  09:47:55  -6.59  -4.36  -268.637805    2             
iter:  19  09:48:13  -6.75  -4.47  -268.637773    2             
iter:  20  09:48:31  -6.90  -4.56  -268.637848    2             
iter:  21  09:48:49  -7.31  -4.42  -268.637829    2             
iter:  22  09:49:07  -7.80  -4.63  -268.637808    2             

Converged after 22 iterations.

Dipole moment: (44.603637, -19.972793, 0.959602) |e|*Ang

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

Kinetic:       -611.661630
Potential:     +459.126111
External:        +0.000000
XC:            -126.803065
Entropy (-ST):   -0.523669
Local:          +10.962611
--------------------------
Free energy:   -268.899642
Extrapolated:  -268.637808

Fermi level: -1.54147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.82330    0.23591
  0   296     -1.80922    0.23392
  0   297     -1.64453    0.18425
  0   298     -1.25959    0.01408

  1   295     -1.85025    0.23910
  1   296     -1.84175    0.23818
  1   297     -1.77319    0.22757
  1   298     -1.62653    0.17517


No gap

Forces in eV/Ang:
  0 Cu    0.00123   -0.00002    0.03463
  1 Cu   -0.00078    0.00100    0.04746
  2 Cu    0.00241    0.00044    0.04718
  3 Cu    0.00269    0.00097    0.04932
  4 Cu    0.00467    0.00555   -0.03143
  5 Cu    0.00683   -0.00076   -0.02934
  6 Cu   -0.00255    0.00192   -0.03416
  7 Cu   -0.00292    0.00108   -0.02744
  8 Cu    0.00273   -0.01286    0.01217
  9 Cu   -0.00629   -0.00209    0.03457
 10 Cu    0.00639   -0.00241    0.03354
 11 Cu    0.00575    0.00064    0.02859
 12 Cu    0.00464   -0.01501    0.05870
 13 Cu    0.01085   -0.00416    0.05128
 14 Cu   -0.01539   -0.00726   -0.11101
 15 Cu    0.00740   -0.00349    0.01857
 16 Cu   -0.00200    0.00004    0.04976
 17 Cu   -0.00036    0.00142    0.03853
 18 Cu    0.00123   -0.00007    0.03461
 19 Cu   -0.00074    0.00102    0.04745
 20 Cu   -0.00256    0.00193   -0.03416
 21 Cu   -0.00293    0.00109   -0.02747
 22 Cu   -0.00169    0.00607   -0.04137
 23 Cu    0.00639   -0.00242    0.03365
 24 Cu    0.00579    0.00060    0.02856
 25 Cu   -0.00629   -0.01522    0.00623
 26 Cu   -0.00057    0.01205    0.00808
 27 Cu   -0.02412    0.00779    0.12523
 28 Cu    0.00465   -0.01492    0.05877
 29 Cu    0.01082   -0.00416    0.05104
 30 Cu   -0.00201    0.00004    0.04976
 31 Cu   -0.00036    0.00143    0.03851
 32 Cu   -0.00169    0.00608   -0.04136
 33 Cu   -0.00124    0.00564   -0.04381
 34 Cu   -0.00622   -0.01521    0.00643
 35 Cu   -0.00057    0.01204    0.00830
 36 Cu   -0.00499   -0.01929   -0.08483
 37 Cu   -0.02404    0.00762    0.12268
 38 Cu    0.00242    0.00045    0.04720
 39 Cu    0.00265    0.00098    0.04932
 40 Cu   -0.00123    0.00565   -0.04382
 41 Cu    0.00467    0.00555   -0.03141
 42 Cu    0.00684   -0.00075   -0.02937
 43 Cu    0.00279   -0.01287    0.01192
 44 Cu   -0.00632   -0.00213    0.03458
 45 Cu   -0.01532   -0.00717   -0.11084
 46 Cu    0.00736   -0.00354    0.01852
 47 Cu   -0.00506   -0.01934   -0.08510
 48 H     0.32400    0.21186   -0.05188
 49 H     0.36209    0.13892    1.24779
 50 H     0.07252    0.03540    0.56815
 51 H     0.71291   -0.08761   -0.88183
 52 H    -0.29561    0.02797   -2.91761
 53 H     0.55625    0.40035   -0.57220
 54 H     0.20996   -0.21616   -2.92392
 55 H    -0.64415   -0.44420   -0.36685
 56 H    -0.84570    0.49741   -0.32987
 57 H     0.31919    0.21530   -0.04592
 58 H     0.36228    0.14159    1.26312
 59 H     0.08562    0.03237    0.56581
 60 H     0.70718   -0.09072   -0.88003
 61 H    -0.29479    0.02831   -2.91112
 62 H     0.56124    0.40815   -0.57494
 63 H     0.20860   -0.21466   -2.94684
 64 H    -0.65045   -0.45169   -0.37352
 65 H    -0.85209    0.50260   -0.33389
 66 O    -1.64353    0.14552   -1.15062
 67 O    -0.89415   -0.04567    3.57820
 68 O    -0.18443   -0.66046    3.34840
 69 O     2.19411    0.13737    0.37530
 70 O    -1.64199    0.14697   -1.17231
 71 O    -0.88749   -0.04521    3.56917
 72 O    -0.18046   -0.64827    3.32065
 73 O     2.19409    0.14265    0.38959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164464    1.483846   14.194322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448256    3.708383   14.195355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733650    1.484904   14.196137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019722    3.709399   14.196415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304294    4.450881   16.304080    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019930    2.225783   16.302246    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733043    4.452166   16.299047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447612    2.224509   16.304054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733650    5.936851   14.196139    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019722    8.161345   14.196417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304147    5.935087   14.195570    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589396    8.162359   14.194569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590640    6.677237   16.294878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304294    8.902827   16.304076    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019932    6.677727   16.302247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304147    1.483140   14.195574    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589396    3.710412   14.194570    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163600    4.452080   16.301893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590645    2.225291   16.294903    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164464    5.935793   14.194319    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448255    8.160330   14.195357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733043    8.904115   16.299036    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447612    6.676455   16.304051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163599    8.904028   16.301889    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235691    1.508080   19.723540    ( 0.0000,  0.0000,  0.0000)
  49 H      7.382631    2.423002   18.478485    ( 0.0000,  0.0000,  0.0000)
  50 H      6.305261    2.305678   19.904300    ( 0.0000,  0.0000,  0.0000)
  51 H      3.152164    4.592884   19.869499    ( 0.0000,  0.0000,  0.0000)
  52 H      4.112556    4.541824   18.601382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652164    3.983595   19.841509    ( 0.0000,  0.0000,  0.0000)
  54 H      1.244625    4.808306   18.643229    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758329    1.468288   20.002296    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768063    3.125792   20.012228    ( 0.0000,  0.0000,  0.0000)
  57 H      0.236154    5.958578   19.722755    ( 0.0000,  0.0000,  0.0000)
  58 H      7.383349    6.874411   18.477594    ( 0.0000,  0.0000,  0.0000)
  59 H      6.307129    6.757496   19.903406    ( 0.0000,  0.0000,  0.0000)
  60 H      3.151574    9.046729   19.869307    ( 0.0000,  0.0000,  0.0000)
  61 H      4.112329    8.995148   18.601512    ( 0.0000,  0.0000,  0.0000)
  62 H      0.653840    8.435925   19.841943    ( 0.0000,  0.0000,  0.0000)
  63 H      1.245225    9.260906   18.643489    ( 0.0000,  0.0000,  0.0000)
  64 H      4.759124    5.920568   20.002633    ( 0.0000,  0.0000,  0.0000)
  65 H      4.768680    7.577377   20.012540    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469343    2.435141   19.517884    ( 0.0000,  0.0000,  0.0000)
  67 O      4.121423    4.542860   19.608855    ( 0.0000,  0.0000,  0.0000)
  68 O      1.165927    0.383218   19.653258    ( 0.0000,  0.0000,  0.0000)
  69 O      5.226299    2.295234   20.397394    ( 0.0000,  0.0000,  0.0000)
  70 O      7.470394    6.886570   19.517203    ( 0.0000,  0.0000,  0.0000)
  71 O      4.120939    8.996428   19.608972    ( 0.0000,  0.0000,  0.0000)
  72 O      1.164550    4.834633   19.653034    ( 0.0000,  0.0000,  0.0000)
  73 O      5.227503    6.747172   20.397059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:38  -1.87   +inf  -270.013386    4             
iter:   2  09:49:56  -2.86  -2.27  -269.793494    4             
iter:   3  09:50:15  -3.26  -2.32  -269.646459    3             
iter:   4  09:50:33  -2.78  -2.44  -269.400022    4             
iter:   5  09:50:51  -3.45  -2.67  -269.336855    4             
iter:   6  09:51:09  -3.47  -2.85  -269.326136    3             
iter:   7  09:51:27  -3.87  -3.04  -269.323635    3             
iter:   8  09:51:45  -4.23  -3.06  -269.311310    3             
iter:   9  09:52:03  -4.46  -3.28  -269.309693    3             
iter:  10  09:52:21  -5.67  -3.54  -269.309451    3             
iter:  11  09:52:39  -4.88  -3.61  -269.309260    3             
iter:  12  09:52:57  -5.51  -3.74  -269.309491    2             
iter:  13  09:53:15  -5.20  -3.83  -269.308996    3             
iter:  14  09:53:33  -5.90  -3.97  -269.309165    2             
iter:  15  09:53:51  -5.97  -4.02  -269.309065    2             
iter:  16  09:54:09  -6.29  -4.03  -269.308927    3             
iter:  17  09:54:28  -6.38  -4.25  -269.308818    2             
iter:  18  09:54:46  -6.20  -4.41  -269.308874    2             
iter:  19  09:55:04  -7.55  -4.75  -269.308867    2             

Converged after 19 iterations.

Dipole moment: (44.478819, -19.831166, 0.879152) |e|*Ang

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

Kinetic:       -612.815207
Potential:     +459.327938
External:        +0.000000
XC:            -126.542174
Entropy (-ST):   -0.523237
Local:          +10.982194
--------------------------
Free energy:   -269.570486
Extrapolated:  -269.308867

Fermi level: -1.60363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.88544    0.23591
  0   296     -1.86934    0.23361
  0   297     -1.70612    0.18398
  0   298     -1.32126    0.01401

  1   295     -1.91034    0.23888
  1   296     -1.90279    0.23805
  1   297     -1.83597    0.22770
  1   298     -1.68981    0.17576


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00061    0.03378
  1 Cu    0.00021    0.00160    0.04261
  2 Cu    0.00191   -0.00034    0.04308
  3 Cu    0.00227    0.00169    0.04724
  4 Cu    0.00329    0.00498   -0.02990
  5 Cu    0.00606    0.00050   -0.02563
  6 Cu   -0.00151    0.00183   -0.02898
  7 Cu   -0.00310    0.00283   -0.02232
  8 Cu    0.00673   -0.00459   -0.01439
  9 Cu   -0.00623   -0.01344   -0.00032
 10 Cu    0.00045    0.00598    0.00405
 11 Cu    0.00720   -0.00414    0.00677
 12 Cu   -0.00244   -0.01017    0.07773
 13 Cu    0.00795   -0.00423    0.06722
 14 Cu   -0.00961   -0.00041    0.00368
 15 Cu   -0.00469   -0.01431    0.06617
 16 Cu   -0.00149   -0.00062    0.04676
 17 Cu   -0.00083    0.00202    0.03521
 18 Cu    0.00118   -0.00062    0.03378
 19 Cu    0.00021    0.00161    0.04259
 20 Cu   -0.00151    0.00184   -0.02897
 21 Cu   -0.00311    0.00282   -0.02234
 22 Cu   -0.00090    0.00640   -0.03014
 23 Cu    0.00045    0.00596    0.00409
 24 Cu    0.00721   -0.00415    0.00679
 25 Cu   -0.00420   -0.01123   -0.00535
 26 Cu   -0.00283    0.00650   -0.01066
 27 Cu    0.00085   -0.01036   -0.00257
 28 Cu   -0.00244   -0.01009    0.07765
 29 Cu    0.00792   -0.00427    0.06704
 30 Cu   -0.00149   -0.00063    0.04676
 31 Cu   -0.00083    0.00201    0.03522
 32 Cu   -0.00091    0.00642   -0.03013
 33 Cu   -0.00062    0.00472   -0.03677
 34 Cu   -0.00418   -0.01120   -0.00531
 35 Cu   -0.00282    0.00648   -0.01064
 36 Cu    0.00047   -0.00043    0.02427
 37 Cu    0.00084   -0.01029   -0.00211
 38 Cu    0.00191   -0.00033    0.04309
 39 Cu    0.00226    0.00170    0.04724
 40 Cu   -0.00062    0.00473   -0.03676
 41 Cu    0.00329    0.00499   -0.02988
 42 Cu    0.00607    0.00049   -0.02565
 43 Cu    0.00675   -0.00462   -0.01444
 44 Cu   -0.00623   -0.01346   -0.00029
 45 Cu   -0.00960   -0.00039    0.00359
 46 Cu   -0.00467   -0.01434    0.06608
 47 Cu    0.00045   -0.00038    0.02410
 48 H     0.34298    0.37841   -0.22111
 49 H     0.15127    0.11379    0.23912
 50 H    -0.08270    0.29591    0.39052
 51 H    -0.01171   -0.01634   -0.25209
 52 H    -0.09019   -0.00483   -0.57969
 53 H     0.15999   -0.02140   -0.19858
 54 H     0.08645   -0.04813   -0.32181
 55 H    -0.08658    0.03172    0.18269
 56 H    -0.12803   -0.01662    0.17558
 57 H     0.34339    0.38179   -0.22134
 58 H     0.15219    0.11479    0.24443
 59 H    -0.07750    0.29785    0.38694
 60 H    -0.01344   -0.01721   -0.25175
 61 H    -0.09007   -0.00547   -0.57922
 62 H     0.16099   -0.01899   -0.19931
 63 H     0.08643   -0.04764   -0.32398
 64 H    -0.08658    0.02841    0.17980
 65 H    -0.12779   -0.01313    0.17320
 66 O    -0.36421   -0.10675   -0.16072
 67 O    -0.49036   -0.07570    0.24631
 68 O     0.16107   -0.41061    0.28706
 69 O     0.27816    0.02760   -0.02040
 70 O    -0.37031   -0.10856   -0.16322
 71 O    -0.48934   -0.08093    0.24555
 72 O     0.16174   -0.40752    0.28405
 73 O     0.27381    0.02909   -0.01523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165751    1.483332   14.191252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447291    3.705933   14.194405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733470    1.486099   14.196033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020783    3.708595   14.196847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303820    4.449268   16.317145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021209    2.225161   16.313381    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731626    4.452276   16.302443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446408    2.221973   16.315815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733470    5.938043   14.196039    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020784    8.160540   14.196853    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303515    5.933409   14.194286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588998    8.163270   14.192228    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591452    6.675288   16.291972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303820    8.901224   16.317126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021208    6.677101   16.313360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303519    1.481466   14.194292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588998    3.711320   14.192228    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163722    4.452462   16.308891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591456    2.223357   16.292122    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165754    5.935274   14.191245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447291    8.157877   14.194411    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731628    8.904226   16.302413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446412    6.673916   16.315797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163718    8.904417   16.308866    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300864    1.552336   19.689916    ( 0.0000,  0.0000,  0.0000)
  49 H      7.400544    2.440268   18.477585    ( 0.0000,  0.0000,  0.0000)
  50 H      6.280638    2.355813   19.960353    ( 0.0000,  0.0000,  0.0000)
  51 H      3.113292    4.592738   19.848586    ( 0.0000,  0.0000,  0.0000)
  52 H      4.105674    4.541098   18.547764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658265    3.951899   19.823349    ( 0.0000,  0.0000,  0.0000)
  54 H      1.255367    4.807224   18.631459    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748876    1.464303   20.036372    ( 0.0000,  0.0000,  0.0000)
  56 H      4.756142    3.131824   20.044096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.301485    6.003399   19.688906    ( 0.0000,  0.0000,  0.0000)
  58 H      7.401382    6.891764   18.476946    ( 0.0000,  0.0000,  0.0000)
  59 H      6.282871    6.808059   19.958979    ( 0.0000,  0.0000,  0.0000)
  60 H      3.112555    9.046489   19.848411    ( 0.0000,  0.0000,  0.0000)
  61 H      4.105465    8.994354   18.547912    ( 0.0000,  0.0000,  0.0000)
  62 H      0.659987    8.404423   19.823718    ( 0.0000,  0.0000,  0.0000)
  63 H      1.255977    9.259884   18.631632    ( 0.0000,  0.0000,  0.0000)
  64 H      4.749834    5.916129   20.036345    ( 0.0000,  0.0000,  0.0000)
  65 H      4.756969    7.583932   20.044079    ( 0.0000,  0.0000,  0.0000)
  66 O      7.461356    2.435362   19.514368    ( 0.0000,  0.0000,  0.0000)
  67 O      4.071208    4.528212   19.584068    ( 0.0000,  0.0000,  0.0000)
  68 O      1.210999    0.336982   19.645928    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223079    2.297355   20.409434    ( 0.0000,  0.0000,  0.0000)
  70 O      7.461428    6.886456   19.514063    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070748    8.980790   19.584175    ( 0.0000,  0.0000,  0.0000)
  72 O      1.209608    4.788605   19.645550    ( 0.0000,  0.0000,  0.0000)
  73 O      5.223718    6.749459   20.409588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:35  -2.14   +inf  -269.697107    4             
iter:   2  09:55:53  -3.37  -2.53  -269.622826    4             
iter:   3  09:56:11  -3.58  -2.63  -269.603873    4             
iter:   4  09:56:29  -3.56  -2.70  -269.582514    4             
iter:   5  09:56:48  -3.75  -2.74  -269.545962    3             
iter:   6  09:57:06  -3.99  -3.02  -269.542696    3             
iter:   7  09:57:24  -3.90  -3.12  -269.547982    3             
iter:   8  09:57:42  -4.93  -3.18  -269.542796    3             
iter:   9  09:58:00  -4.14  -3.26  -269.536658    3             
iter:  10  09:58:18  -5.67  -3.66  -269.535753    3             
iter:  11  09:58:36  -5.39  -3.82  -269.535411    3             
iter:  12  09:58:54  -5.44  -3.90  -269.535861    2             
iter:  13  09:59:12  -5.88  -3.96  -269.535450    2             
iter:  14  09:59:30  -5.96  -4.08  -269.535294    3             
iter:  15  09:59:49  -6.45  -4.27  -269.535322    2             
iter:  16  10:00:07  -6.70  -4.51  -269.535351    2             
iter:  17  10:00:25  -7.80  -4.73  -269.535331    2             

Converged after 17 iterations.

Dipole moment: (45.078900, -20.109553, 0.897660) |e|*Ang

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

Kinetic:       -617.036385
Potential:     +462.459121
External:        +0.000000
XC:            -125.671394
Entropy (-ST):   -0.522859
Local:          +10.974756
--------------------------
Free energy:   -269.796761
Extrapolated:  -269.535331

Fermi level: -1.59141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.87219    0.23577
  0   296     -1.86133    0.23425
  0   297     -1.69827    0.18608
  0   298     -1.30735    0.01379

  1   295     -1.89961    0.23904
  1   296     -1.89083    0.23808
  1   297     -1.82252    0.22745
  1   298     -1.67566    0.17475


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00074    0.03293
  1 Cu    0.00083    0.00178    0.04219
  2 Cu    0.00152   -0.00039    0.04230
  3 Cu    0.00201    0.00182    0.04601
  4 Cu    0.00418    0.00539   -0.03186
  5 Cu    0.00891   -0.00161   -0.02940
  6 Cu   -0.00298    0.00080   -0.03478
  7 Cu   -0.00432    0.00129   -0.02316
  8 Cu    0.00885   -0.00900    0.02017
  9 Cu    0.00125   -0.00176    0.03227
 10 Cu   -0.00006   -0.00234    0.03260
 11 Cu   -0.00058   -0.00487    0.03316
 12 Cu   -0.00402   -0.01033    0.02928
 13 Cu   -0.00165   -0.00626    0.02238
 14 Cu    0.00998   -0.00614   -0.00908
 15 Cu   -0.00337   -0.00526    0.01420
 16 Cu   -0.00090   -0.00079    0.04561
 17 Cu   -0.00128    0.00216    0.03302
 18 Cu    0.00099   -0.00075    0.03293
 19 Cu    0.00084    0.00178    0.04218
 20 Cu   -0.00299    0.00080   -0.03478
 21 Cu   -0.00434    0.00131   -0.02317
 22 Cu   -0.00215    0.00680   -0.03989
 23 Cu   -0.00008   -0.00239    0.03264
 24 Cu   -0.00055   -0.00485    0.03315
 25 Cu   -0.00728   -0.00643    0.02699
 26 Cu   -0.00232    0.00412    0.02593
 27 Cu    0.00398   -0.00215   -0.00887
 28 Cu   -0.00393   -0.01033    0.02938
 29 Cu   -0.00160   -0.00629    0.02213
 30 Cu   -0.00089   -0.00080    0.04561
 31 Cu   -0.00129    0.00216    0.03301
 32 Cu   -0.00215    0.00682   -0.03989
 33 Cu   -0.00040    0.00570   -0.04516
 34 Cu   -0.00722   -0.00635    0.02713
 35 Cu   -0.00232    0.00405    0.02617
 36 Cu   -0.01358   -0.00986   -0.01837
 37 Cu    0.00392   -0.00232   -0.00963
 38 Cu    0.00153   -0.00036    0.04230
 39 Cu    0.00199    0.00182    0.04601
 40 Cu   -0.00039    0.00570   -0.04515
 41 Cu    0.00419    0.00539   -0.03184
 42 Cu    0.00892   -0.00161   -0.02942
 43 Cu    0.00892   -0.00906    0.02001
 44 Cu    0.00123   -0.00175    0.03220
 45 Cu    0.00993   -0.00599   -0.00911
 46 Cu   -0.00351   -0.00522    0.01413
 47 Cu   -0.01362   -0.00993   -0.01777
 48 H    -0.03048    0.23451    0.04885
 49 H    -0.03961    0.13650    0.17585
 50 H    -0.00642   -0.22854    0.08787
 51 H    -0.47217   -0.04045   -0.34219
 52 H    -0.26310   -0.01227    0.36002
 53 H     0.26285    0.15646   -0.27556
 54 H     0.11859   -0.17569   -0.23171
 55 H    -0.04446   -0.05629   -0.03565
 56 H    -0.32176    0.06766    0.03901
 57 H    -0.03211    0.22738    0.05538
 58 H    -0.04230    0.13847    0.18098
 59 H    -0.01517   -0.23259    0.09464
 60 H    -0.46441   -0.04460   -0.34409
 61 H    -0.26305   -0.01350    0.36076
 62 H     0.25811    0.14854   -0.27283
 63 H     0.11807   -0.17488   -0.22622
 64 H    -0.04245   -0.04224   -0.03133
 65 H    -0.32294    0.05908    0.04157
 66 O     0.14520    0.03092   -0.10651
 67 O     0.40090   -0.04254   -0.33979
 68 O     0.11815   -0.23642    0.17792
 69 O     0.17364    0.21783    0.24199
 70 O     0.15080    0.04055   -0.11904
 71 O     0.39594   -0.03674   -0.33890
 72 O     0.11531   -0.24196    0.18514
 73 O     0.17895    0.21400    0.22901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168213    1.481744   14.190159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446376    3.703005   14.197037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733247    1.487158   14.199646    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021879    3.707136   14.201129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302824    4.446312   16.334959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022422    2.223751   16.328281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731218    4.451697   16.305344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444670    2.218553   16.330513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733243    5.939094   14.199659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021883    8.159082   14.201139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301976    5.930825   14.195982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588292    8.164737   14.192627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592863    6.672837   16.287396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302833    8.898278   16.334935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022422    6.675681   16.328205    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301989    1.478897   14.196005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588292    3.712775   14.192653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162299    4.451784   16.314715    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592858    2.220903   16.287604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168228    5.933673   14.190130    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446373    8.154948   14.197040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731214    8.903665   16.305289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444661    6.670496   16.330471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162288    8.903737   16.314735    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366457    1.633925   19.656686    ( 0.0000,  0.0000,  0.0000)
  49 H      7.415385    2.475174   18.493121    ( 0.0000,  0.0000,  0.0000)
  50 H      6.252236    2.385490   20.031884    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024876    4.587660   19.784471    ( 0.0000,  0.0000,  0.0000)
  52 H      4.068328    4.538866   18.532007    ( 0.0000,  0.0000,  0.0000)
  53 H      0.699794    3.943588   19.770034    ( 0.0000,  0.0000,  0.0000)
  54 H      1.280786    4.786377   18.594212    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738074    1.459443   20.072939    ( 0.0000,  0.0000,  0.0000)
  56 H      4.711120    3.139741   20.086780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367110    6.084754   19.656177    ( 0.0000,  0.0000,  0.0000)
  58 H      7.416045    6.926988   18.493296    ( 0.0000,  0.0000,  0.0000)
  59 H      6.253884    6.837757   20.030746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024877    9.040833   19.784097    ( 0.0000,  0.0000,  0.0000)
  61 H      4.068146    8.991905   18.532255    ( 0.0000,  0.0000,  0.0000)
  62 H      0.701010    8.395403   19.770647    ( 0.0000,  0.0000,  0.0000)
  63 H      1.281346    9.239198   18.594946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.739482    5.912425   20.073026    ( 0.0000,  0.0000,  0.0000)
  65 H      4.712074    7.591413   20.086706    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475634    2.433006   19.503225    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052089    4.507449   19.516556    ( 0.0000,  0.0000,  0.0000)
  68 O      1.269439    0.249068   19.657327    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228219    2.324894   20.446837    ( 0.0000,  0.0000,  0.0000)
  70 O      7.475189    6.884866   19.501967    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051072    8.959581   19.516761    ( 0.0000,  0.0000,  0.0000)
  72 O      1.267688    4.700264   19.657637    ( 0.0000,  0.0000,  0.0000)
  73 O      5.228797    6.776725   20.445991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:56  -1.72   +inf  -270.258826    3             
iter:   2  10:01:14  -2.48  -2.14  -269.906702    4             
iter:   3  10:01:32  -3.13  -2.22  -269.530678    3             
iter:   4  10:01:50  -3.04  -2.42  -269.383673    4             
iter:   5  10:02:08  -3.07  -2.57  -269.325003    3             
iter:   6  10:02:27  -3.79  -2.68  -269.281478    3             
iter:   7  10:02:45  -3.36  -2.92  -269.282709    3             
iter:   8  10:03:03  -4.73  -3.02  -269.276855    2             
iter:   9  10:03:21  -3.82  -3.06  -269.266262    3             
iter:  10  10:03:39  -4.89  -3.33  -269.263286    3             
iter:  11  10:03:58  -4.81  -3.53  -269.263011    3             
iter:  12  10:04:16  -5.14  -3.54  -269.263683    2             
iter:  13  10:04:34  -5.46  -3.76  -269.262614    2             
iter:  14  10:04:52  -5.65  -3.85  -269.262305    3             
iter:  15  10:05:10  -6.06  -4.12  -269.262452    3             
iter:  16  10:05:28  -6.70  -4.10  -269.262339    2             
iter:  17  10:05:46  -6.31  -4.33  -269.262253    2             
iter:  18  10:06:04  -6.96  -4.37  -269.262299    2             
iter:  19  10:06:22  -6.98  -4.58  -269.262263    2             
iter:  20  10:06:40  -7.19  -4.50  -269.262289    2             
iter:  21  10:06:59  -8.32  -4.78  -269.262282    2             

Converged after 21 iterations.

Dipole moment: (46.188788, -20.260066, 0.955921) |e|*Ang

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

Kinetic:       -617.320444
Potential:     +462.858974
External:        +0.000000
XC:            -125.507617
Entropy (-ST):   -0.522546
Local:          +10.968077
--------------------------
Free energy:   -269.523555
Extrapolated:  -269.262282

Fermi level: -1.54373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.82216    0.23545
  0   296     -1.81610    0.23460
  0   297     -1.65366    0.18753
  0   298     -1.26232    0.01414

  1   295     -1.85596    0.23945
  1   296     -1.84114    0.23785
  1   297     -1.77645    0.22778
  1   298     -1.62668    0.17406


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00085    0.03726
  1 Cu    0.00073    0.00175    0.04394
  2 Cu    0.00138   -0.00063    0.04459
  3 Cu    0.00254    0.00201    0.04926
  4 Cu    0.00578    0.00513   -0.01921
  5 Cu    0.01325   -0.00441   -0.02193
  6 Cu   -0.00528   -0.00017   -0.02338
  7 Cu   -0.00607   -0.00149   -0.00944
  8 Cu   -0.00289   -0.00187    0.03297
  9 Cu    0.00630    0.00562    0.03705
 10 Cu    0.00418   -0.01229    0.04133
 11 Cu   -0.00502   -0.00155    0.04176
 12 Cu    0.00948   -0.00775   -0.03871
 13 Cu   -0.01046   -0.00714   -0.03744
 14 Cu   -0.01143   -0.01583   -0.11638
 15 Cu    0.00542   -0.00012   -0.02132
 16 Cu   -0.00128   -0.00088    0.04865
 17 Cu   -0.00179    0.00252    0.03761
 18 Cu    0.00152   -0.00084    0.03725
 19 Cu    0.00072    0.00178    0.04394
 20 Cu   -0.00530   -0.00018   -0.02338
 21 Cu   -0.00610   -0.00149   -0.00950
 22 Cu   -0.00428    0.00760   -0.03792
 23 Cu    0.00414   -0.01230    0.04122
 24 Cu   -0.00501   -0.00147    0.04160
 25 Cu   -0.00254   -0.00090    0.04326
 26 Cu   -0.00152   -0.00840    0.03941
 27 Cu   -0.00102   -0.00002   -0.02224
 28 Cu    0.00934   -0.00766   -0.03872
 29 Cu   -0.01050   -0.00696   -0.03761
 30 Cu   -0.00131   -0.00087    0.04867
 31 Cu   -0.00181    0.00253    0.03766
 32 Cu   -0.00427    0.00764   -0.03785
 33 Cu   -0.00024    0.00683   -0.04417
 34 Cu   -0.00259   -0.00083    0.04327
 35 Cu   -0.00150   -0.00844    0.03932
 36 Cu   -0.00648   -0.00683    0.02872
 37 Cu   -0.00127    0.00019   -0.02053
 38 Cu    0.00138   -0.00062    0.04461
 39 Cu    0.00254    0.00200    0.04927
 40 Cu   -0.00023    0.00685   -0.04417
 41 Cu    0.00579    0.00513   -0.01914
 42 Cu    0.01330   -0.00442   -0.02201
 43 Cu   -0.00291   -0.00192    0.03276
 44 Cu    0.00631    0.00567    0.03710
 45 Cu   -0.01122   -0.01585   -0.11604
 46 Cu    0.00529   -0.00019   -0.02118
 47 Cu   -0.00657   -0.00711    0.02690
 48 H     0.12028   -0.48067    0.27432
 49 H    -0.16128    0.08060   -0.50727
 50 H     0.02265   -0.33704   -0.18767
 51 H     1.29787   -0.27321   -0.75034
 52 H    -0.04316    0.00783   -1.34833
 53 H    -1.29842   -2.04958    0.31767
 54 H     0.13778   -0.25309    1.04089
 55 H     0.47457    0.53586    0.10425
 56 H    -0.07650    0.14269   -0.14678
 57 H     0.09099   -0.44809    0.26841
 58 H    -0.16697    0.08425   -0.55659
 59 H     0.01702   -0.33993   -0.18874
 60 H     1.26838   -0.27549   -0.74222
 61 H    -0.04272    0.00851   -1.34833
 62 H    -1.26066   -1.99973    0.30876
 63 H     0.13907   -0.25186    1.02166
 64 H     0.45764    0.51125    0.09151
 65 H    -0.08681    0.14956   -0.15025
 66 O    -0.08964    0.55292    0.47067
 67 O    -1.41353    0.28758    2.39824
 68 O     1.79024    2.20145   -1.69867
 69 O    -0.70006   -0.70922   -0.05972
 70 O    -0.04953    0.51717    0.53075
 71 O    -1.37314    0.29280    2.39047
 72 O     1.84030    2.26163   -1.72818
 73 O    -0.66658   -0.68546   -0.04004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166498    1.482850   14.190920    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447013    3.705044   14.195204    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733402    1.486421   14.197130    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021116    3.708152   14.198147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303518    4.448371   16.322554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021578    2.224733   16.317905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731502    4.452100   16.303324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445880    2.220934   16.320278    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733401    5.938362   14.197138    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021117    8.160098   14.198154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303048    5.932624   14.194801    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588783    8.163716   14.192349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591881    6.674544   16.290583    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303520    8.900330   16.322533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021577    6.676670   16.317867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303054    1.480686   14.194812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588783    3.711762   14.192357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163290    4.452256   16.310659    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591882    2.222612   16.290750    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166505    5.934788   14.190906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447012    8.156988   14.195210    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731502    8.904055   16.303286    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445880    6.672878   16.320253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163284    8.904210   16.310648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320781    1.577109   19.679826    ( 0.0000,  0.0000,  0.0000)
  49 H      7.405050    2.450867   18.482302    ( 0.0000,  0.0000,  0.0000)
  50 H      6.272014    2.364824   19.982073    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086446    4.591196   19.829119    ( 0.0000,  0.0000,  0.0000)
  52 H      4.094334    4.540421   18.542979    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670875    3.949375   19.807161    ( 0.0000,  0.0000,  0.0000)
  54 H      1.263085    4.800894   18.620150    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745596    1.462828   20.047475    ( 0.0000,  0.0000,  0.0000)
  56 H      4.742472    3.134228   20.057056    ( 0.0000,  0.0000,  0.0000)
  57 H      0.321411    6.028101   19.678968    ( 0.0000,  0.0000,  0.0000)
  58 H      7.405834    6.902459   18.481910    ( 0.0000,  0.0000,  0.0000)
  59 H      6.274069    6.817077   19.980770    ( 0.0000,  0.0000,  0.0000)
  60 H      3.085933    9.044772   19.828883    ( 0.0000,  0.0000,  0.0000)
  61 H      4.094134    8.993610   18.543158    ( 0.0000,  0.0000,  0.0000)
  62 H      0.672443    8.401684   19.807604    ( 0.0000,  0.0000,  0.0000)
  63 H      1.263680    9.253603   18.620493    ( 0.0000,  0.0000,  0.0000)
  64 H      4.746691    5.915004   20.047483    ( 0.0000,  0.0000,  0.0000)
  65 H      4.743337    7.586203   20.057022    ( 0.0000,  0.0000,  0.0000)
  66 O      7.465691    2.434647   19.510985    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065403    4.521908   19.563569    ( 0.0000,  0.0000,  0.0000)
  68 O      1.228743    0.310288   19.649389    ( 0.0000,  0.0000,  0.0000)
  69 O      5.224639    2.305717   20.420791    ( 0.0000,  0.0000,  0.0000)
  70 O      7.465607    6.885973   19.510390    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064774    8.974350   19.563706    ( 0.0000,  0.0000,  0.0000)
  72 O      1.227243    4.761781   19.649220    ( 0.0000,  0.0000,  0.0000)
  73 O      5.225260    6.757738   20.420642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:07:30  -1.97   +inf  -269.967849    4             
iter:   2  10:07:48  -2.93  -2.36  -269.833826    4             
iter:   3  10:08:06  -3.50  -2.44  -269.738856    3             
iter:   4  10:08:24  -3.29  -2.56  -269.658149    4             
iter:   5  10:08:42  -3.50  -2.73  -269.615885    4             
iter:   6  10:09:00  -3.98  -2.95  -269.607994    3             
iter:   7  10:09:19  -3.78  -3.15  -269.610412    3             
iter:   8  10:09:37  -4.59  -3.13  -269.600593    3             
iter:   9  10:09:55  -4.81  -3.41  -269.599939    3             
iter:  10  10:10:13  -5.91  -3.71  -269.599654    3             
iter:  11  10:10:31  -4.74  -3.80  -269.601034    2             
iter:  12  10:10:49  -5.31  -3.72  -269.600280    3             
iter:  13  10:11:07  -6.24  -3.86  -269.599791    3             
iter:  14  10:11:25  -6.09  -4.18  -269.599563    2             
iter:  15  10:11:43  -6.34  -4.30  -269.599486    3             
iter:  16  10:12:01  -7.02  -4.26  -269.599503    2             
iter:  17  10:12:19  -7.88  -4.59  -269.599512    2             

Converged after 17 iterations.

Dipole moment: (45.440812, -20.310549, 0.917721) |e|*Ang

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

Kinetic:       -617.906389
Potential:     +463.093351
External:        +0.000000
XC:            -125.504987
Entropy (-ST):   -0.522748
Local:          +10.979887
--------------------------
Free energy:   -269.860885
Extrapolated:  -269.599512

Fermi level: -1.57499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85519    0.23570
  0   296     -1.84574    0.23437
  0   297     -1.68297    0.18662
  0   298     -1.29046    0.01373

  1   295     -1.88405    0.23913
  1   296     -1.87404    0.23804
  1   297     -1.80660    0.22755
  1   298     -1.65875    0.17449


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00078    0.03530
  1 Cu    0.00064    0.00173    0.04398
  2 Cu    0.00163   -0.00038    0.04411
  3 Cu    0.00291    0.00183    0.04806
  4 Cu    0.00526    0.00539   -0.02852
  5 Cu    0.01077   -0.00254   -0.02745
  6 Cu   -0.00403    0.00047   -0.03148
  7 Cu   -0.00480    0.00041   -0.01954
  8 Cu    0.00529   -0.00646    0.02192
  9 Cu    0.00327    0.00032    0.03301
 10 Cu    0.00212   -0.00509    0.03445
 11 Cu   -0.00173   -0.00398    0.03488
 12 Cu   -0.00149   -0.00933    0.00905
 13 Cu   -0.00585   -0.00616    0.00588
 14 Cu    0.00321   -0.00916   -0.04525
 15 Cu    0.00151   -0.00404    0.00034
 16 Cu   -0.00176   -0.00079    0.04772
 17 Cu   -0.00202    0.00228    0.03549
 18 Cu    0.00177   -0.00078    0.03530
 19 Cu    0.00065    0.00175    0.04396
 20 Cu   -0.00405    0.00047   -0.03151
 21 Cu   -0.00483    0.00039   -0.01956
 22 Cu   -0.00339    0.00713   -0.03922
 23 Cu    0.00209   -0.00524    0.03441
 24 Cu   -0.00171   -0.00389    0.03476
 25 Cu   -0.00674   -0.00479    0.02953
 26 Cu   -0.00279    0.00022    0.02808
 27 Cu    0.00207   -0.00287   -0.01900
 28 Cu   -0.00145   -0.00926    0.00909
 29 Cu   -0.00582   -0.00622    0.00553
 30 Cu   -0.00175   -0.00080    0.04771
 31 Cu   -0.00203    0.00227    0.03551
 32 Cu   -0.00338    0.00717   -0.03921
 33 Cu   -0.00058    0.00601   -0.04484
 34 Cu   -0.00671   -0.00460    0.02963
 35 Cu   -0.00277    0.00008    0.02827
 36 Cu   -0.01002   -0.00793   -0.00755
 37 Cu    0.00197   -0.00286   -0.01878
 38 Cu    0.00164   -0.00035    0.04413
 39 Cu    0.00289    0.00184    0.04806
 40 Cu   -0.00057    0.00602   -0.04487
 41 Cu    0.00526    0.00540   -0.02852
 42 Cu    0.01079   -0.00256   -0.02749
 43 Cu    0.00535   -0.00664    0.02169
 44 Cu    0.00326    0.00039    0.03291
 45 Cu    0.00321   -0.00901   -0.04525
 46 Cu    0.00140   -0.00408    0.00037
 47 Cu   -0.01007   -0.00796   -0.00769
 48 H    -0.03546    0.03593    0.12483
 49 H    -0.07925    0.11145   -0.02183
 50 H    -0.00809   -0.27341    0.00418
 51 H     0.18580   -0.10561   -0.50484
 52 H    -0.19404   -0.01298   -0.09460
 53 H    -0.12897   -0.44121   -0.08284
 54 H     0.11399   -0.19046    0.20885
 55 H     0.12300    0.13860    0.01736
 56 H    -0.25448    0.09612   -0.01771
 57 H    -0.04309    0.03898    0.12784
 58 H    -0.08285    0.11363   -0.03065
 59 H    -0.01601   -0.27718    0.00859
 60 H     0.17816   -0.10916   -0.50245
 61 H    -0.19414   -0.01374   -0.09410
 62 H    -0.12465   -0.43589   -0.08407
 63 H     0.11425   -0.18980    0.20391
 64 H     0.11804    0.13915    0.01563
 65 H    -0.25845    0.09249   -0.01706
 66 O     0.10542    0.17288    0.07048
 67 O    -0.27606    0.06685    0.48978
 68 O     0.60158    0.38205   -0.46095
 69 O    -0.06634   -0.08526    0.13046
 70 O     0.11917    0.17081    0.07808
 71 O    -0.26310    0.07279    0.48663
 72 O     0.61005    0.39145   -0.46819
 73 O    -0.05050   -0.07916    0.12874

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         HO      |  
 |    |         H   H  O |  
 |   H|O   H             |  
 |   H|      OHO  H    H |  
 | H  |H Cu  HHCu    OCu |  
 |  O |  H Ou    Cu  H Cu|  
 |  H |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169454    1.480624   14.192217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446475    3.702258   14.201259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733396    1.486909   14.204268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021986    3.706322   14.205979    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302382    4.444547   16.340706    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022137    2.222720   16.332920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731504    4.450587   16.301566    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444346    2.217218   16.334490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733389    5.938827   14.204280    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021993    8.158277   14.205977    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300846    5.929631   14.199584    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587811    8.165166   14.195741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593478    6.671868   16.284087    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302397    8.896522   16.340685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022140    6.674641   16.332794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300865    1.477726   14.199623    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587813    3.713187   14.195795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160835    4.450754   16.315384    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593461    2.219934   16.284330    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169478    5.932531   14.192158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446471    8.154207   14.201251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731500    8.902576   16.301503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444321    6.669158   16.334445    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160817    8.902704   16.315408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.377382    1.665238   19.659483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411069    2.496489   18.495135    ( 0.0000,  0.0000,  0.0000)
  50 H      6.244118    2.364717   20.051542    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024328    4.575248   19.713144    ( 0.0000,  0.0000,  0.0000)
  52 H      4.037443    4.536888   18.521199    ( 0.0000,  0.0000,  0.0000)
  53 H      0.703503    3.905573   19.744317    ( 0.0000,  0.0000,  0.0000)
  54 H      1.299654    4.760848   18.604089    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750423    1.476299   20.085984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675066    3.146812   20.098470    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377298    6.116234   19.659455    ( 0.0000,  0.0000,  0.0000)
  58 H      7.411305    6.948619   18.494660    ( 0.0000,  0.0000,  0.0000)
  59 H      6.244797    6.816587   20.050941    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023819    9.027889   19.712945    ( 0.0000,  0.0000,  0.0000)
  61 H      4.037259    8.989786   18.521529    ( 0.0000,  0.0000,  0.0000)
  62 H      0.704980    8.357675   19.744889    ( 0.0000,  0.0000,  0.0000)
  63 H      1.300223    9.213782   18.604526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.751489    5.929761   20.085970    ( 0.0000,  0.0000,  0.0000)
  65 H      4.675666    7.597933   20.098471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493214    2.444697   19.509398    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014745    4.508695   19.546721    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341387    0.255202   19.616678    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218205    2.325310   20.467869    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493988    6.896639   19.508588    ( 0.0000,  0.0000,  0.0000)
  71 O      4.014835    8.961336   19.546643    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340358    4.707182   19.616508    ( 0.0000,  0.0000,  0.0000)
  73 O      5.220343    6.777642   20.466481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:12:51  -1.70   +inf  -271.111009    4             
iter:   2  10:13:09  -2.27  -2.05  -270.640423    4             
iter:   3  10:13:27  -3.00  -2.13  -269.869877    3             
iter:   4  10:13:45  -3.16  -2.43  -269.731220    4             
iter:   5  10:14:03  -3.18  -2.60  -269.685152    3             
iter:   6  10:14:21  -3.76  -2.65  -269.642731    3             
iter:   7  10:14:39  -3.37  -2.91  -269.639479    3             
iter:   8  10:14:57  -4.79  -3.00  -269.634923    2             
iter:   9  10:15:16  -3.93  -3.03  -269.619280    3             
iter:  10  10:15:34  -5.24  -3.51  -269.618279    2             
iter:  11  10:15:52  -4.56  -3.59  -269.618825    3             
iter:  12  10:16:10  -6.13  -3.76  -269.618440    2             
iter:  13  10:16:28  -5.04  -3.81  -269.617523    2             
iter:  14  10:16:46  -6.16  -3.92  -269.617504    2             
iter:  15  10:17:04  -6.33  -4.14  -269.617445    2             
iter:  16  10:17:22  -7.03  -4.18  -269.617467    2             
iter:  17  10:17:40  -6.27  -4.31  -269.617565    2             
iter:  18  10:17:58  -7.10  -4.44  -269.617482    2             
iter:  19  10:18:16  -6.81  -4.57  -269.617434    2             
iter:  20  10:18:35  -7.38  -4.67  -269.617469    2             
iter:  21  10:18:53  -7.58  -4.83  -269.617448    2             

Converged after 21 iterations.

Dipole moment: (46.394602, -20.167339, 0.955368) |e|*Ang

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

Kinetic:       -619.124787
Potential:     +463.886098
External:        +0.000000
XC:            -125.110575
Entropy (-ST):   -0.522458
Local:          +10.993044
--------------------------
Free energy:   -269.878677
Extrapolated:  -269.617448

Fermi level: -1.54412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.82174    0.23534
  0   296     -1.81607    0.23454
  0   297     -1.65399    0.18750
  0   298     -1.26144    0.01397

  1   295     -1.85470    0.23928
  1   296     -1.84096    0.23778
  1   297     -1.77833    0.22808
  1   298     -1.62823    0.17468


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00052    0.03813
  1 Cu    0.00060    0.00151    0.04655
  2 Cu    0.00195    0.00006    0.04666
  3 Cu    0.00222    0.00150    0.05021
  4 Cu    0.00672    0.00458   -0.00290
  5 Cu    0.01516   -0.00523   -0.00938
  6 Cu   -0.00701   -0.00055   -0.00869
  7 Cu   -0.00655   -0.00311    0.00454
  8 Cu   -0.00783    0.00143    0.02364
  9 Cu    0.00418    0.00381    0.01062
 10 Cu    0.00687   -0.00857    0.01467
 11 Cu    0.00021   -0.00543    0.01167
 12 Cu    0.01422   -0.00656   -0.03436
 13 Cu   -0.00706   -0.01097   -0.02895
 14 Cu   -0.00689   -0.01311   -0.03354
 15 Cu    0.01239    0.00841   -0.03734
 16 Cu   -0.00152   -0.00056    0.05007
 17 Cu   -0.00151    0.00206    0.03716
 18 Cu    0.00133   -0.00049    0.03814
 19 Cu    0.00058    0.00151    0.04658
 20 Cu   -0.00703   -0.00056   -0.00872
 21 Cu   -0.00660   -0.00314    0.00447
 22 Cu   -0.00539    0.00794   -0.02629
 23 Cu    0.00688   -0.00852    0.01450
 24 Cu    0.00019   -0.00540    0.01160
 25 Cu   -0.00146    0.00034    0.02506
 26 Cu   -0.00419   -0.01064    0.01722
 27 Cu   -0.01558    0.00951    0.02246
 28 Cu    0.01419   -0.00666   -0.03448
 29 Cu   -0.00709   -0.01088   -0.02872
 30 Cu   -0.00151   -0.00057    0.05006
 31 Cu   -0.00150    0.00205    0.03720
 32 Cu   -0.00539    0.00803   -0.02625
 33 Cu    0.00032    0.00741   -0.02896
 34 Cu   -0.00153    0.00031    0.02515
 35 Cu   -0.00426   -0.01062    0.01708
 36 Cu   -0.00847   -0.02597   -0.04850
 37 Cu   -0.01533    0.00954    0.02320
 38 Cu    0.00195    0.00006    0.04665
 39 Cu    0.00224    0.00150    0.05020
 40 Cu    0.00034    0.00741   -0.02904
 41 Cu    0.00672    0.00457   -0.00285
 42 Cu    0.01521   -0.00527   -0.00949
 43 Cu   -0.00791    0.00153    0.02375
 44 Cu    0.00413    0.00388    0.01068
 45 Cu   -0.00696   -0.01334   -0.03385
 46 Cu    0.01270    0.00850   -0.03761
 47 Cu   -0.00837   -0.02571   -0.04856
 48 H     0.62947   -1.00092    0.24377
 49 H    -0.10338    0.00502   -0.41023
 50 H    -0.19543   -0.07370   -0.09368
 51 H    -0.47736   -0.11329    0.15638
 52 H     0.24246   -0.07577    0.01926
 53 H     0.63968    0.41139    0.05911
 54 H     0.24494    0.04516   -0.31322
 55 H     0.11208    0.13583    0.05550
 56 H     0.24656   -0.11224   -0.01636
 57 H     0.62432   -0.99101    0.23548
 58 H    -0.09995    0.00293   -0.41536
 59 H    -0.16652   -0.06759   -0.11057
 60 H    -0.46061   -0.11454    0.15527
 61 H     0.24488   -0.07574    0.00754
 62 H     0.63236    0.40225    0.05594
 63 H     0.24306    0.04224   -0.31923
 64 H     0.10913    0.11087    0.04796
 65 H     0.24896   -0.09236   -0.02282
 66 O    -0.64405    1.14886    0.36489
 67 O     0.61134    0.05128    0.07511
 68 O    -0.85710   -0.51539    0.00633
 69 O    -0.46906   -0.09380   -0.33123
 70 O    -0.63799    1.14262    0.37785
 71 O     0.59312    0.04566    0.08914
 72 O    -0.86149   -0.52863    0.00006
 73 O    -0.50235   -0.09402   -0.29792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167983    1.481732   14.191571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446743    3.703644   14.198246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733399    1.486666   14.200716    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021553    3.707233   14.202081    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302947    4.446450   16.331673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021858    2.223722   16.325448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731503    4.451340   16.302441    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445109    2.219068   16.327418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733395    5.938596   14.200726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021557    8.159183   14.202084    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301942    5.931121   14.197204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588295    8.164444   14.194053    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592683    6.673200   16.287320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302956    8.898417   16.331652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021860    6.675651   16.325366    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301955    1.479199   14.197229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588296    3.712478   14.194084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162057    4.451502   16.313033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592675    2.221266   16.287525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167999    5.933654   14.191535    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446740    8.155591   14.198244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731501    8.903312   16.302390    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445097    6.671009   16.327382    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162045    8.903454   16.313039    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349215    1.621382   19.669606    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408074    2.473786   18.488749    ( 0.0000,  0.0000,  0.0000)
  50 H      6.258001    2.364770   20.016972    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055240    4.583184   19.770857    ( 0.0000,  0.0000,  0.0000)
  52 H      4.065754    4.538646   18.532038    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687266    3.927370   19.775590    ( 0.0000,  0.0000,  0.0000)
  54 H      1.281456    4.780777   18.612081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748021    1.469595   20.066820    ( 0.0000,  0.0000,  0.0000)
  56 H      4.708609    3.140550   20.077861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349487    6.072376   19.669166    ( 0.0000,  0.0000,  0.0000)
  58 H      7.408582    6.925648   18.488315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.259364    6.816831   20.016021    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054729    9.036290   19.770640    ( 0.0000,  0.0000,  0.0000)
  61 H      4.065562    8.991689   18.532292    ( 0.0000,  0.0000,  0.0000)
  62 H      0.688788    8.379576   19.776098    ( 0.0000,  0.0000,  0.0000)
  63 H      1.282038    9.233599   18.612472    ( 0.0000,  0.0000,  0.0000)
  64 H      4.749101    5.922418   20.066817    ( 0.0000,  0.0000,  0.0000)
  65 H      4.709342    7.592096   20.077844    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479518    2.439695   19.510188    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039954    4.515270   19.555105    ( 0.0000,  0.0000,  0.0000)
  68 O      1.285331    0.282615   19.632956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221407    2.315560   20.444441    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479864    6.891331   19.509485    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039686    8.967812   19.555134    ( 0.0000,  0.0000,  0.0000)
  72 O      1.284068    4.734353   19.632787    ( 0.0000,  0.0000,  0.0000)
  73 O      5.222790    6.767737   20.443670    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:24  -2.31   +inf  -269.818744    3             
iter:   2  10:19:42  -3.47  -2.61  -269.785726    3             
iter:   3  10:20:00  -3.99  -2.68  -269.767817    3             
iter:   4  10:20:18  -3.44  -2.73  -269.728417    3             
iter:   5  10:20:36  -4.02  -2.94  -269.710977    3             
iter:   6  10:20:55  -4.45  -3.20  -269.710036    3             
iter:   7  10:21:13  -4.40  -3.35  -269.708823    3             
iter:   8  10:21:31  -5.20  -3.55  -269.707407    2             
iter:   9  10:21:49  -5.02  -3.67  -269.707508    3             
iter:  10  10:22:07  -6.23  -3.87  -269.707414    3             
iter:  11  10:22:25  -5.80  -3.97  -269.707246    3             
iter:  12  10:22:43  -5.94  -3.96  -269.707053    2             
iter:  13  10:23:01  -6.67  -4.24  -269.707056    2             
iter:  14  10:23:19  -7.64  -4.33  -269.707049    2             

Converged after 14 iterations.

Dipole moment: (46.004000, -20.334521, 0.935234) |e|*Ang

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

Kinetic:       -618.388451
Potential:     +463.268593
External:        +0.000000
XC:            -125.297059
Entropy (-ST):   -0.522540
Local:          +10.971139
--------------------------
Free energy:   -269.968319
Extrapolated:  -269.707049

Fermi level: -1.56021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.83907    0.23551
  0   296     -1.83157    0.23446
  0   297     -1.66922    0.18710
  0   298     -1.27658    0.01385

  1   295     -1.86976    0.23918
  1   296     -1.85851    0.23795
  1   297     -1.79344    0.22788
  1   298     -1.64425    0.17464


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00061    0.03689
  1 Cu    0.00091    0.00168    0.04550
  2 Cu    0.00152   -0.00021    0.04531
  3 Cu    0.00212    0.00163    0.04913
  4 Cu    0.00594    0.00502   -0.01467
  5 Cu    0.01275   -0.00403   -0.01732
  6 Cu   -0.00537    0.00002   -0.01970
  7 Cu   -0.00555   -0.00136   -0.00677
  8 Cu    0.00042   -0.00222    0.02908
  9 Cu    0.00324    0.00209    0.02776
 10 Cu    0.00178   -0.00682    0.02742
 11 Cu   -0.00257   -0.00502    0.02258
 12 Cu    0.01036   -0.00698   -0.00191
 13 Cu   -0.00947   -0.00904   -0.00433
 14 Cu   -0.00731   -0.01071   -0.04087
 15 Cu    0.00288    0.00152   -0.02404
 16 Cu   -0.00123   -0.00062    0.04875
 17 Cu   -0.00160    0.00216    0.03626
 18 Cu    0.00138   -0.00060    0.03689
 19 Cu    0.00091    0.00167    0.04550
 20 Cu   -0.00539    0.00001   -0.01971
 21 Cu   -0.00558   -0.00139   -0.00682
 22 Cu   -0.00432    0.00748   -0.03233
 23 Cu    0.00178   -0.00677    0.02742
 24 Cu   -0.00257   -0.00502    0.02264
 25 Cu   -0.00331   -0.00191    0.02676
 26 Cu   -0.00118   -0.00577    0.02524
 27 Cu    0.00054    0.00200    0.00754
 28 Cu    0.01035   -0.00719   -0.00199
 29 Cu   -0.00951   -0.00887   -0.00461
 30 Cu   -0.00122   -0.00063    0.04875
 31 Cu   -0.00161    0.00216    0.03629
 32 Cu   -0.00431    0.00755   -0.03230
 33 Cu   -0.00023    0.00666   -0.03607
 34 Cu   -0.00333   -0.00193    0.02679
 35 Cu   -0.00120   -0.00577    0.02514
 36 Cu   -0.00791   -0.01600   -0.03171
 37 Cu    0.00059    0.00188    0.00796
 38 Cu    0.00152   -0.00020    0.04532
 39 Cu    0.00213    0.00162    0.04912
 40 Cu   -0.00022    0.00666   -0.03611
 41 Cu    0.00594    0.00502   -0.01463
 42 Cu    0.01279   -0.00406   -0.01739
 43 Cu    0.00041   -0.00217    0.02908
 44 Cu    0.00322    0.00211    0.02786
 45 Cu   -0.00736   -0.01101   -0.04094
 46 Cu    0.00300    0.00172   -0.02424
 47 Cu   -0.00787   -0.01614   -0.03177
 48 H     0.22814   -0.43985    0.18072
 49 H    -0.09094    0.05288   -0.22154
 50 H    -0.10528   -0.17711   -0.04796
 51 H    -0.17416   -0.09925   -0.15397
 52 H     0.02707   -0.04256   -0.03296
 53 H     0.24545    0.01362   -0.02093
 54 H     0.18199   -0.07403   -0.06025
 55 H     0.11893    0.13099    0.03392
 56 H     0.00299   -0.02102   -0.01076
 57 H     0.22130   -0.43111    0.17730
 58 H    -0.09100    0.05298   -0.22870
 59 H    -0.09673   -0.17598   -0.05345
 60 H    -0.16959   -0.10144   -0.15385
 61 H     0.02825   -0.04300   -0.03865
 62 H     0.24369    0.01112   -0.02291
 63 H     0.18127   -0.07538   -0.06578
 64 H     0.11474    0.11839    0.02928
 65 H     0.00128   -0.01181   -0.01390
 66 O    -0.23826    0.62696    0.24211
 67 O     0.19440    0.05008    0.25426
 68 O    -0.06719   -0.14529   -0.19964
 69 O    -0.23629   -0.07119   -0.13334
 70 O    -0.22854    0.62038    0.25320
 71 O     0.19234    0.05040    0.26025
 72 O    -0.06205   -0.14857   -0.20569
 73 O    -0.24106   -0.06910   -0.11791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169986    1.480024   14.195399    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446687    3.701988   14.205084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733580    1.486313   14.208215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021895    3.705511   14.209542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303245    4.443218   16.343673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021306    2.221457   16.335144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730749    4.449269   16.297327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444391    2.216747   16.334442    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733571    5.938233   14.208226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021902    8.157468   14.209546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300147    5.928922   14.203064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587529    8.164841   14.198859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593748    6.671601   16.283902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303263    8.895173   16.343642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021306    6.673393   16.334975    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300166    1.477019   14.203110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587529    3.712858   14.198908    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159651    4.448878   16.312779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593734    2.219653   16.284199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170012    5.931933   14.195334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446681    8.153940   14.205085    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730738    8.901230   16.297253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444375    6.668707   16.334371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159635    8.900813   16.312805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.409212    1.640702   19.672030    ( 0.0000,  0.0000,  0.0000)
  49 H      7.404342    2.509423   18.478104    ( 0.0000,  0.0000,  0.0000)
  50 H      6.230027    2.349104   20.060414    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994786    4.562829   19.679076    ( 0.0000,  0.0000,  0.0000)
  52 H      4.030682    4.531940   18.515422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738714    3.906611   19.729650    ( 0.0000,  0.0000,  0.0000)
  54 H      1.324135    4.747007   18.592702    ( 0.0000,  0.0000,  0.0000)
  55 H      4.763977    1.495623   20.097712    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666457    3.141162   20.106603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.408358    6.092574   19.671790    ( 0.0000,  0.0000,  0.0000)
  58 H      7.404504    6.961650   18.476964    ( 0.0000,  0.0000,  0.0000)
  59 H      6.231534    6.801049   20.059291    ( 0.0000,  0.0000,  0.0000)
  60 H      2.994846    9.015099   19.678866    ( 0.0000,  0.0000,  0.0000)
  61 H      4.030623    8.984743   18.515185    ( 0.0000,  0.0000,  0.0000)
  62 H      0.739939    8.358348   19.730056    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324620    9.199838   18.592639    ( 0.0000,  0.0000,  0.0000)
  64 H      4.764645    5.948015   20.097223    ( 0.0000,  0.0000,  0.0000)
  65 H      4.666858    7.593120   20.106269    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464738    2.503916   19.534704    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027734    4.510991   19.566104    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346915    0.224420   19.595963    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197634    2.322883   20.455052    ( 0.0000,  0.0000,  0.0000)
  70 O      7.466509    6.955306   19.534918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027599    8.963657   19.566645    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346411    4.676055   19.595245    ( 0.0000,  0.0000,  0.0000)
  73 O      5.199339    6.775421   20.455098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:23:51  -1.79   +inf  -270.001116    4             
iter:   2  10:24:09  -3.08  -2.41  -269.867610    3             
iter:   3  10:24:27  -2.82  -2.44  -269.926956    4             
iter:   4  10:24:45  -2.54  -2.33  -269.557221    4             
iter:   5  10:25:03  -3.58  -2.60  -269.494809    4             
iter:   6  10:25:21  -3.16  -2.77  -269.502115    4             
iter:   7  10:25:39  -3.70  -2.78  -269.457695    3             
iter:   8  10:25:57  -3.83  -3.04  -269.452571    3             
iter:   9  10:26:15  -4.61  -3.40  -269.451121    3             
iter:  10  10:26:33  -4.48  -3.37  -269.448780    3             
iter:  11  10:26:51  -4.80  -3.49  -269.449939    3             
iter:  12  10:27:10  -5.38  -3.51  -269.448335    3             
iter:  13  10:27:28  -5.91  -3.96  -269.448059    2             
iter:  14  10:27:46  -6.51  -4.11  -269.447959    2             
iter:  15  10:28:04  -6.00  -4.15  -269.447892    2             
iter:  16  10:28:22  -6.68  -4.37  -269.447907    2             
iter:  17  10:28:40  -6.73  -4.42  -269.447948    2             
iter:  18  10:28:58  -6.60  -4.53  -269.447984    2             
iter:  19  10:29:16  -7.90  -4.64  -269.447970    2             

Converged after 19 iterations.

Dipole moment: (46.399969, -20.273113, 0.902715) |e|*Ang

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

Kinetic:       -623.158565
Potential:     +466.902122
External:        +0.000000
XC:            -123.889444
Entropy (-ST):   -0.523163
Local:          +10.959499
--------------------------
Free energy:   -269.709551
Extrapolated:  -269.447970

Fermi level: -1.58971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86671    0.23526
  0   296     -1.86020    0.23433
  0   297     -1.69708    0.18632
  0   298     -1.30684    0.01395

  1   295     -1.89952    0.23920
  1   296     -1.88659    0.23779
  1   297     -1.82162    0.22761
  1   298     -1.67500    0.17529


No gap

Forces in eV/Ang:
  0 Cu    0.00234   -0.00031    0.03510
  1 Cu    0.00119    0.00138    0.04544
  2 Cu    0.00134    0.00017    0.04551
  3 Cu    0.00235    0.00142    0.04860
  4 Cu    0.00692    0.00368    0.01204
  5 Cu    0.01550   -0.00536    0.00423
  6 Cu   -0.00732   -0.00093    0.00483
  7 Cu   -0.00627   -0.00375    0.01804
  8 Cu   -0.01114    0.00362   -0.00146
  9 Cu   -0.00051   -0.00175   -0.02387
 10 Cu    0.00614   -0.00313   -0.01181
 11 Cu    0.00512   -0.00626   -0.00724
 12 Cu    0.00864   -0.00394   -0.04360
 13 Cu    0.00003   -0.01164   -0.03194
 14 Cu   -0.00747   -0.00996    0.02951
 15 Cu    0.00765    0.00290   -0.01863
 16 Cu   -0.00191   -0.00046    0.04864
 17 Cu   -0.00234    0.00208    0.03477
 18 Cu    0.00236   -0.00034    0.03506
 19 Cu    0.00124    0.00139    0.04545
 20 Cu   -0.00736   -0.00088    0.00473
 21 Cu   -0.00633   -0.00372    0.01797
 22 Cu   -0.00600    0.00789   -0.01372
 23 Cu    0.00620   -0.00300   -0.01190
 24 Cu    0.00513   -0.00619   -0.00759
 25 Cu    0.00207   -0.00167    0.00967
 26 Cu   -0.00483   -0.01070   -0.00761
 27 Cu   -0.02097    0.00696    0.09106
 28 Cu    0.00860   -0.00425   -0.04308
 29 Cu    0.00022   -0.01146   -0.03128
 30 Cu   -0.00190   -0.00049    0.04865
 31 Cu   -0.00231    0.00207    0.03475
 32 Cu   -0.00600    0.00795   -0.01370
 33 Cu    0.00033    0.00723   -0.01534
 34 Cu    0.00200   -0.00182    0.00999
 35 Cu   -0.00490   -0.01065   -0.00737
 36 Cu    0.00129   -0.01929   -0.03530
 37 Cu   -0.02036    0.00653    0.08796
 38 Cu    0.00133    0.00016    0.04549
 39 Cu    0.00233    0.00146    0.04859
 40 Cu    0.00038    0.00728   -0.01548
 41 Cu    0.00691    0.00371    0.01207
 42 Cu    0.01557   -0.00532    0.00414
 43 Cu   -0.01127    0.00386   -0.00144
 44 Cu   -0.00061   -0.00164   -0.02408
 45 Cu   -0.00730   -0.00987    0.03110
 46 Cu    0.00793    0.00300   -0.01883
 47 Cu    0.00136   -0.01891   -0.03381
 48 H    -1.10596    1.22232   -0.07987
 49 H    -0.14567    0.09045    0.64448
 50 H     0.01850    0.18502   -0.22213
 51 H     0.64369   -0.15219    0.31881
 52 H     0.45514   -0.09268    0.72396
 53 H    -0.45399   -0.82518    0.23843
 54 H     0.14017    0.02990   -0.65643
 55 H    -0.59667   -0.86250   -0.38537
 56 H     0.00314    0.23915   -0.24248
 57 H    -1.07887    1.19809   -0.07825
 58 H    -0.13656    0.08726    0.67341
 59 H     0.02121    0.18839   -0.21800
 60 H     0.63572   -0.15120    0.32371
 61 H     0.45620   -0.09294    0.74219
 62 H    -0.45695   -0.82754    0.23748
 63 H     0.13967    0.02615   -0.62992
 64 H    -0.57996   -0.84071   -0.37184
 65 H     0.01392    0.23683   -0.23655
 66 O     1.35442   -1.58237   -0.39094
 67 O    -0.77624    0.02173   -0.85115
 68 O     0.12813    1.24534    0.13708
 69 O     0.31037    0.47927    0.52171
 70 O     1.31048   -1.54670   -0.42847
 71 O    -0.76693    0.01334   -0.87798
 72 O     0.13200    1.23318    0.16798
 73 O     0.27871    0.45386    0.49962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168500    1.481291   14.192558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446728    3.703217   14.200009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733446    1.486575   14.202650    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021641    3.706789   14.204005    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303024    4.445616   16.334767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021716    2.223138   16.327948    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731309    4.450806   16.301122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444924    2.218469   16.329229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733440    5.938502   14.202660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021646    8.158741   14.204008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301479    5.930554   14.198715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588098    8.164547   14.195292    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592958    6.672787   16.286438    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303035    8.897580   16.334744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021717    6.675068   16.327844    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301493    1.478637   14.198746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588098    3.712576   14.195328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161436    4.450825   16.312967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592948    2.220850   16.286668    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168518    5.933210   14.192515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446725    8.155165   14.200008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731304    8.902775   16.301065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444911    6.670415   16.329184    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161423    8.902773   16.312979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.364687    1.626364   19.670231    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407111    2.482976   18.486004    ( 0.0000,  0.0000,  0.0000)
  50 H      6.250787    2.360730   20.028174    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039650    4.577935   19.747189    ( 0.0000,  0.0000,  0.0000)
  52 H      4.056710    4.536917   18.527753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.700533    3.922017   19.763744    ( 0.0000,  0.0000,  0.0000)
  54 H      1.292462    4.772068   18.607084    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752135    1.476307   20.074787    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697739    3.140708   20.085273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364668    6.077584   19.669842    ( 0.0000,  0.0000,  0.0000)
  58 H      7.407531    6.934932   18.485388    ( 0.0000,  0.0000,  0.0000)
  59 H      6.252187    6.812761   20.027179    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039287    9.030826   19.746974    ( 0.0000,  0.0000,  0.0000)
  61 H      4.056552    8.989898   18.527880    ( 0.0000,  0.0000,  0.0000)
  62 H      0.701979    8.374102   19.764225    ( 0.0000,  0.0000,  0.0000)
  63 H      1.293019    9.224892   18.607357    ( 0.0000,  0.0000,  0.0000)
  64 H      4.753110    5.929019   20.074658    ( 0.0000,  0.0000,  0.0000)
  65 H      4.698387    7.592360   20.085174    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475706    2.456256   19.516510    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036803    4.514167   19.557942    ( 0.0000,  0.0000,  0.0000)
  68 O      1.301212    0.267608   19.623417    ( 0.0000,  0.0000,  0.0000)
  69 O      5.215277    2.317448   20.447177    ( 0.0000,  0.0000,  0.0000)
  70 O      7.476420    6.907829   19.516043    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036569    8.966741   19.558102    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300145    4.719319   19.623106    ( 0.0000,  0.0000,  0.0000)
  73 O      5.216742    6.769719   20.446617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:47  -2.11   +inf  -270.160619    4             
iter:   2  10:30:06  -3.11  -2.43  -270.042143    4             
iter:   3  10:30:24  -3.44  -2.46  -269.969139    3             
iter:   4  10:30:42  -2.74  -2.55  -269.810977    4             
iter:   5  10:31:00  -3.90  -2.67  -269.768160    4             
iter:   6  10:31:18  -3.68  -2.89  -269.752446    2             
iter:   7  10:31:36  -4.34  -3.12  -269.754101    3             
iter:   8  10:31:54  -3.94  -3.09  -269.751162    3             
iter:   9  10:32:12  -4.46  -3.41  -269.744387    3             
iter:  10  10:32:30  -5.15  -3.50  -269.743672    3             
iter:  11  10:32:49  -5.15  -3.64  -269.744028    3             
iter:  12  10:33:07  -5.40  -3.72  -269.743773    2             
iter:  13  10:33:25  -5.46  -3.81  -269.744066    3             
iter:  14  10:33:43  -5.79  -3.95  -269.743591    2             
iter:  15  10:34:01  -6.31  -4.12  -269.743575    2             
iter:  16  10:34:19  -6.55  -4.37  -269.743569    2             
iter:  17  10:34:37  -6.91  -4.43  -269.743587    2             
iter:  18  10:34:55  -7.36  -4.53  -269.743570    2             
iter:  19  10:35:13  -6.54  -4.63  -269.743546    2             
iter:  20  10:35:31  -7.68  -4.70  -269.743550    2             

Converged after 20 iterations.

Dipole moment: (46.128017, -20.417439, 0.929406) |e|*Ang

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

Kinetic:       -619.970301
Potential:     +464.414040
External:        +0.000000
XC:            -124.902611
Entropy (-ST):   -0.522699
Local:          +10.976671
--------------------------
Free energy:   -270.004899
Extrapolated:  -269.743550

Fermi level: -1.56617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.84461    0.23546
  0   296     -1.83734    0.23443
  0   297     -1.67479    0.18692
  0   298     -1.28220    0.01380

  1   295     -1.87574    0.23918
  1   296     -1.86410    0.23791
  1   297     -1.79884    0.22777
  1   298     -1.65046    0.17477


No gap

Forces in eV/Ang:
  0 Cu    0.00124   -0.00054    0.03810
  1 Cu    0.00034    0.00157    0.04710
  2 Cu    0.00211   -0.00009    0.04702
  3 Cu    0.00244    0.00156    0.05059
  4 Cu    0.00580    0.00464   -0.01061
  5 Cu    0.01371   -0.00426   -0.01463
  6 Cu   -0.00613   -0.00027   -0.01537
  7 Cu   -0.00638   -0.00197   -0.00269
  8 Cu   -0.00525   -0.00087    0.01673
  9 Cu    0.00231    0.00126    0.00924
 10 Cu    0.00567   -0.00602    0.01413
 11 Cu    0.00214   -0.00505    0.01570
 12 Cu    0.00726   -0.00699   -0.01918
 13 Cu   -0.00393   -0.00912   -0.01471
 14 Cu   -0.00235   -0.01117   -0.01688
 15 Cu    0.00641    0.00267   -0.01650
 16 Cu   -0.00164   -0.00061    0.05031
 17 Cu   -0.00140    0.00212    0.03752
 18 Cu    0.00124   -0.00055    0.03810
 19 Cu    0.00035    0.00156    0.04709
 20 Cu   -0.00615   -0.00029   -0.01540
 21 Cu   -0.00641   -0.00201   -0.00274
 22 Cu   -0.00435    0.00758   -0.02957
 23 Cu    0.00570   -0.00596    0.01404
 24 Cu    0.00214   -0.00502    0.01564
 25 Cu   -0.00183   -0.00199    0.02458
 26 Cu   -0.00495   -0.00685    0.01669
 27 Cu   -0.01060    0.00473    0.02838
 28 Cu    0.00724   -0.00706   -0.01912
 29 Cu   -0.00392   -0.00902   -0.01457
 30 Cu   -0.00164   -0.00062    0.05030
 31 Cu   -0.00140    0.00213    0.03754
 32 Cu   -0.00434    0.00768   -0.02955
 33 Cu    0.00056    0.00687   -0.03325
 34 Cu   -0.00186   -0.00204    0.02474
 35 Cu   -0.00499   -0.00685    0.01669
 36 Cu   -0.00771   -0.01847   -0.03055
 37 Cu   -0.01043    0.00462    0.02800
 38 Cu    0.00211   -0.00008    0.04703
 39 Cu    0.00244    0.00156    0.05057
 40 Cu    0.00058    0.00687   -0.03332
 41 Cu    0.00581    0.00462   -0.01058
 42 Cu    0.01376   -0.00431   -0.01471
 43 Cu   -0.00530   -0.00078    0.01672
 44 Cu    0.00226    0.00134    0.00926
 45 Cu   -0.00232   -0.01122   -0.01659
 46 Cu    0.00653    0.00273   -0.01667
 47 Cu   -0.00768   -0.01833   -0.03024
 48 H    -0.15089    0.06400    0.08836
 49 H    -0.10403    0.06125    0.01701
 50 H    -0.07274   -0.08418   -0.09576
 51 H     0.02342   -0.11179   -0.04984
 52 H     0.13470   -0.05690    0.17522
 53 H     0.07651   -0.19646    0.04055
 54 H     0.17564   -0.05183   -0.20949
 55 H    -0.05548   -0.09207   -0.06245
 56 H     0.00125    0.04289   -0.06836
 57 H    -0.14595    0.05877    0.08719
 58 H    -0.10169    0.06022    0.02173
 59 H    -0.06573   -0.08242   -0.09861
 60 H     0.02374   -0.11331   -0.04798
 61 H     0.13580   -0.05751    0.17686
 62 H     0.07441   -0.19882    0.03901
 63 H     0.17480   -0.05357   -0.20744
 64 H    -0.05508   -0.09775   -0.06304
 65 H     0.00273    0.04893   -0.06903
 66 O     0.21345    0.00896    0.08997
 67 O    -0.06096    0.04814   -0.04198
 68 O    -0.02583    0.19864   -0.11840
 69 O    -0.11376    0.04562    0.02550
 70 O     0.20550    0.01916    0.08561
 71 O    -0.05892    0.04557   -0.04615
 72 O    -0.02035    0.19359   -0.11564
 73 O    -0.12439    0.04272    0.03136

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         HO      |  
 |    |         H   H  O |  
 |   H|O   H             |  
 |   H|      OHO  H    H |  
 | H  |H Cu   HCu    OCu |  
 |  O |  H Ou    Cu  H Cu|  
 |  H |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168253    1.480919   14.195141    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446956    3.703110   14.202274    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734082    1.485848   14.205476    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021912    3.705985   14.206916    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303926    4.444368   16.334732    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021171    2.221778   16.328020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730819    4.449269   16.298148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445529    2.218405   16.328352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734079    5.937782   14.205477    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021917    8.157940   14.206915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300998    5.929980   14.202301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587470    8.163876   14.197940    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591974    6.673034   16.289130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303936    8.896321   16.334712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021172    6.673722   16.327913    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301010    1.478060   14.202351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587467    3.711904   14.197976    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160262    4.448395   16.309266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591981    2.221082   16.289338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168266    5.932847   14.195093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446947    8.155067   14.202278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730816    8.901227   16.298116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445531    6.670363   16.328282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160252    8.900352   16.309310    ( 0.0000,  0.0000,  0.0000)
  48 H      0.361137    1.634579   19.679514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.396925    2.494930   18.488586    ( 0.0000,  0.0000,  0.0000)
  50 H      6.239684    2.350313   20.026993    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031780    4.562699   19.726648    ( 0.0000,  0.0000,  0.0000)
  52 H      4.065110    4.529728   18.538891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721858    3.903538   19.759095    ( 0.0000,  0.0000,  0.0000)
  54 H      1.318494    4.761013   18.578786    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750054    1.475397   20.074688    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692519    3.140992   20.083860    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361379    6.085538   19.678989    ( 0.0000,  0.0000,  0.0000)
  58 H      7.397550    6.946841   18.488327    ( 0.0000,  0.0000,  0.0000)
  59 H      6.242097    6.802535   20.025538    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031622    9.015296   19.726610    ( 0.0000,  0.0000,  0.0000)
  61 H      4.065097    8.982605   18.539034    ( 0.0000,  0.0000,  0.0000)
  62 H      0.723013    8.355277   19.759380    ( 0.0000,  0.0000,  0.0000)
  63 H      1.318941    9.213646   18.579124    ( 0.0000,  0.0000,  0.0000)
  64 H      4.750953    5.927268   20.074343    ( 0.0000,  0.0000,  0.0000)
  65 H      4.693242    7.593483   20.083578    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480430    2.469333   19.530977    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030408    4.518651   19.561060    ( 0.0000,  0.0000,  0.0000)
  68 O      1.302764    0.273227   19.609608    ( 0.0000,  0.0000,  0.0000)
  69 O      5.205421    2.322783   20.443355    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480582    6.921781   19.530287    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030314    8.970954   19.560970    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302389    4.724362   19.609412    ( 0.0000,  0.0000,  0.0000)
  73 O      5.205664    6.774827   20.443809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:03  -2.79   +inf  -269.837209    3             
iter:   2  10:36:21  -3.90  -2.81  -269.821746    3             
iter:   3  10:36:39  -4.48  -2.91  -269.805908    3             
iter:   4  10:36:57  -3.53  -2.99  -269.793986    3             
iter:   5  10:37:15  -4.46  -3.12  -269.783372    3             
iter:   6  10:37:33  -4.26  -3.43  -269.786208    3             
iter:   7  10:37:52  -4.50  -3.39  -269.781977    3             
iter:   8  10:38:10  -5.01  -3.59  -269.781966    3             
iter:   9  10:38:28  -6.10  -3.88  -269.781416    2             
iter:  10  10:38:46  -5.76  -3.99  -269.781371    3             
iter:  11  10:39:04  -5.87  -4.01  -269.781320    2             
iter:  12  10:39:22  -6.35  -4.15  -269.781330    2             
iter:  13  10:39:40  -7.21  -4.27  -269.781295    2             
iter:  14  10:39:58  -7.09  -4.43  -269.781234    2             
iter:  15  10:40:16  -6.52  -4.54  -269.781211    2             
iter:  16  10:40:34  -7.15  -4.76  -269.781203    2             
iter:  17  10:40:52  -7.25  -4.90  -269.781196    2             
iter:  18  10:41:10  -7.69  -5.02  -269.781205    2             

Converged after 18 iterations.

Dipole moment: (46.269241, -20.260092, 0.913884) |e|*Ang

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

Kinetic:       -621.065712
Potential:     +465.184272
External:        +0.000000
XC:            -124.602197
Entropy (-ST):   -0.522930
Local:          +10.963897
--------------------------
Free energy:   -270.042670
Extrapolated:  -269.781205

Fermi level: -1.57941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85755    0.23542
  0   296     -1.84916    0.23422
  0   297     -1.68659    0.18624
  0   298     -1.29670    0.01397

  1   295     -1.88781    0.23906
  1   296     -1.87765    0.23794
  1   297     -1.81141    0.22763
  1   298     -1.66507    0.17549


No gap

Forces in eV/Ang:
  0 Cu    0.00155   -0.00033    0.03619
  1 Cu    0.00055    0.00136    0.04491
  2 Cu    0.00173    0.00015    0.04509
  3 Cu    0.00219    0.00140    0.04861
  4 Cu    0.00625    0.00380    0.00163
  5 Cu    0.01369   -0.00342   -0.00270
  6 Cu   -0.00627   -0.00160   -0.00294
  7 Cu   -0.00561   -0.00246    0.00939
  8 Cu   -0.00545    0.00244    0.00084
  9 Cu    0.00195   -0.00358   -0.01546
 10 Cu    0.00122   -0.00240   -0.00577
 11 Cu   -0.00041   -0.00418   -0.00596
 12 Cu   -0.00295   -0.00607   -0.01163
 13 Cu    0.00093   -0.00707   -0.00583
 14 Cu   -0.00354   -0.00853   -0.00322
 15 Cu    0.00097   -0.00481   -0.01187
 16 Cu   -0.00156   -0.00045    0.04858
 17 Cu   -0.00137    0.00194    0.03621
 18 Cu    0.00155   -0.00032    0.03619
 19 Cu    0.00056    0.00136    0.04489
 20 Cu   -0.00629   -0.00160   -0.00302
 21 Cu   -0.00566   -0.00247    0.00928
 22 Cu   -0.00513    0.00755   -0.01784
 23 Cu    0.00118   -0.00240   -0.00591
 24 Cu   -0.00043   -0.00409   -0.00604
 25 Cu    0.00235   -0.00367    0.00377
 26 Cu   -0.00258   -0.00810   -0.00779
 27 Cu   -0.01032   -0.00142    0.04568
 28 Cu   -0.00305   -0.00603   -0.01176
 29 Cu    0.00095   -0.00707   -0.00576
 30 Cu   -0.00156   -0.00046    0.04858
 31 Cu   -0.00138    0.00195    0.03622
 32 Cu   -0.00513    0.00763   -0.01776
 33 Cu    0.00012    0.00660   -0.02160
 34 Cu    0.00229   -0.00366    0.00384
 35 Cu   -0.00258   -0.00813   -0.00781
 36 Cu    0.00394   -0.00736   -0.01197
 37 Cu   -0.01049   -0.00123    0.04558
 38 Cu    0.00173    0.00017    0.04510
 39 Cu    0.00217    0.00139    0.04862
 40 Cu    0.00015    0.00661   -0.02167
 41 Cu    0.00625    0.00379    0.00164
 42 Cu    0.01374   -0.00344   -0.00282
 43 Cu   -0.00549    0.00244    0.00068
 44 Cu    0.00197   -0.00352   -0.01550
 45 Cu   -0.00355   -0.00846   -0.00340
 46 Cu    0.00082   -0.00485   -0.01169
 47 Cu    0.00402   -0.00754   -0.01231
 48 H    -0.09554    0.00587    0.01819
 49 H    -0.01940    0.03740    0.35760
 50 H    -0.01833    0.06803   -0.03972
 51 H    -0.17046   -0.03118    0.05526
 52 H     0.16542   -0.03273   -0.03322
 53 H     0.19037    0.09160   -0.06742
 54 H     0.07008   -0.05497    0.24679
 55 H    -0.14887   -0.05553   -0.04507
 56 H    -0.09446    0.19728   -0.15262
 57 H    -0.11182    0.02949    0.01570
 58 H    -0.02290    0.04070    0.34085
 59 H    -0.04246    0.06840   -0.02686
 60 H    -0.17049   -0.03282    0.05493
 61 H     0.16563   -0.03311   -0.03969
 62 H     0.19826    0.10779   -0.07064
 63 H     0.06896   -0.05413    0.24412
 64 H    -0.14927   -0.04300   -0.03992
 65 H    -0.09112    0.17970   -0.14599
 66 O     0.04591    0.01534   -0.26822
 67 O     0.13219   -0.02626    0.05086
 68 O    -0.07617   -0.06605   -0.41342
 69 O     0.05145   -0.26756    0.10053
 70 O     0.06375   -0.01802   -0.24541
 71 O     0.13287   -0.02152    0.05840
 72 O    -0.07146   -0.04439   -0.41912
 73 O     0.07821   -0.26184    0.07341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167076    1.480328   14.201313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447702    3.702487   14.205938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735707    1.483879   14.211479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022497    3.703659   14.213085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305771    4.440816   16.333338    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019965    2.217830   16.327514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729231    4.444750   16.290734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447073    2.217761   16.324944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735706    5.935827   14.211447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022501    8.155630   14.213066    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300127    5.928258   14.211111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585730    8.161414   14.203327    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588571    6.673453   16.300230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305767    8.892748   16.333311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019967    6.669807   16.327410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300129    1.476331   14.211212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585717    3.709435   14.203360    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157953    4.441906   16.299297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588599    2.221487   16.300386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167076    5.932275   14.201238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447682    8.154470   14.205951    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729231    8.896687   16.290739    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447094    6.669744   16.324832    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157959    8.893866   16.299378    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341780    1.656133   19.702484    ( 0.0000,  0.0000,  0.0000)
  49 H      7.370963    2.526760   18.530758    ( 0.0000,  0.0000,  0.0000)
  50 H      6.211541    2.333688   20.019737    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002849    4.523276   19.683198    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103234    4.509319   18.559260    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795331    3.875575   19.740403    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387189    4.729685   18.538842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732409    1.471751   20.071511    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673872    3.158287   20.065819    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340909    6.109018   19.701348    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371709    6.978910   18.529516    ( 0.0000,  0.0000,  0.0000)
  59 H      6.213857    6.786417   20.018518    ( 0.0000,  0.0000,  0.0000)
  60 H      3.003158    8.975019   19.683550    ( 0.0000,  0.0000,  0.0000)
  61 H      4.103587    8.961914   18.558732    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796654    8.328242   19.739869    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387259    9.181952   18.539010    ( 0.0000,  0.0000,  0.0000)
  64 H      4.733085    5.922909   20.071184    ( 0.0000,  0.0000,  0.0000)
  65 H      4.675136    7.610926   20.065796    ( 0.0000,  0.0000,  0.0000)
  66 O      7.496534    2.499482   19.539391    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021740    4.526916   19.578033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.294222    0.273173   19.533983    ( 0.0000,  0.0000,  0.0000)
  69 O      5.182038    2.306090   20.441152    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497228    6.950405   19.540687    ( 0.0000,  0.0000,  0.0000)
  71 O      4.022057    8.979061   19.578171    ( 0.0000,  0.0000,  0.0000)
  72 O      1.295991    4.725270   19.533408    ( 0.0000,  0.0000,  0.0000)
  73 O      5.182190    6.758228   20.441192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:42  -1.91   +inf  -271.718955    4             
iter:   2  10:42:00  -2.10  -2.02  -271.190408    4             
iter:   3  10:42:18  -2.91  -2.11  -269.865819    3             
iter:   4  10:42:36  -3.47  -2.61  -269.779234    4             
iter:   5  10:42:54  -3.57  -2.76  -269.758085    3             
iter:   6  10:43:12  -3.83  -2.75  -269.737324    3             
iter:   7  10:43:30  -3.48  -3.01  -269.742219    3             
iter:   8  10:43:48  -5.01  -3.06  -269.735185    2             
iter:   9  10:44:07  -4.19  -3.11  -269.722390    3             
iter:  10  10:44:25  -5.45  -3.63  -269.722235    3             
iter:  11  10:44:43  -4.87  -3.73  -269.723901    3             
iter:  12  10:45:01  -5.08  -3.56  -269.722562    3             
iter:  13  10:45:19  -6.42  -3.89  -269.722319    3             
iter:  14  10:45:37  -5.97  -4.11  -269.722159    2             
iter:  15  10:45:55  -5.89  -4.19  -269.722304    3             
iter:  16  10:46:13  -6.82  -4.23  -269.722161    2             
iter:  17  10:46:31  -7.52  -4.56  -269.722173    2             

Converged after 17 iterations.

Dipole moment: (46.373929, -19.411150, 0.970263) |e|*Ang

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

Kinetic:       -617.566286
Potential:     +462.711694
External:        +0.000000
XC:            -125.558824
Entropy (-ST):   -0.522634
Local:          +10.952560
--------------------------
Free energy:   -269.983490
Extrapolated:  -269.722173

Fermi level: -1.53153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.80873    0.23529
  0   296     -1.79722    0.23361
  0   297     -1.63639    0.18513
  0   298     -1.25217    0.01442

  1   295     -1.83645    0.23869
  1   296     -1.83000    0.23797
  1   297     -1.76807    0.22854
  1   298     -1.62103    0.17748


No gap

Forces in eV/Ang:
  0 Cu    0.00161    0.00014    0.03970
  1 Cu    0.00092    0.00091    0.04792
  2 Cu    0.00096    0.00060    0.04722
  3 Cu    0.00127    0.00097    0.05006
  4 Cu    0.00751    0.00123    0.01584
  5 Cu    0.01179   -0.00023    0.01538
  6 Cu   -0.00552   -0.00598    0.01766
  7 Cu   -0.00230   -0.00325    0.02783
  8 Cu   -0.01055    0.00646   -0.03198
  9 Cu   -0.00231   -0.01097   -0.07127
 10 Cu   -0.00799    0.00433   -0.05663
 11 Cu   -0.00147   -0.00366   -0.05778
 12 Cu   -0.03428   -0.00114    0.02394
 13 Cu    0.00962   -0.00125    0.03431
 14 Cu    0.00727   -0.00087    0.07953
 15 Cu   -0.01224   -0.01864    0.01443
 16 Cu   -0.00087   -0.00012    0.05126
 17 Cu   -0.00084    0.00145    0.03972
 18 Cu    0.00163    0.00006    0.03967
 19 Cu    0.00100    0.00087    0.04790
 20 Cu   -0.00555   -0.00593    0.01746
 21 Cu   -0.00237   -0.00335    0.02774
 22 Cu   -0.00678    0.00768    0.00652
 23 Cu   -0.00794    0.00435   -0.05645
 24 Cu   -0.00146   -0.00375   -0.05776
 25 Cu    0.01558   -0.00452   -0.04015
 26 Cu    0.00089   -0.01158   -0.05254
 27 Cu   -0.00268   -0.02293    0.00117
 28 Cu   -0.03419   -0.00133    0.02471
 29 Cu    0.00988   -0.00124    0.03446
 30 Cu   -0.00087   -0.00013    0.05124
 31 Cu   -0.00084    0.00151    0.03966
 32 Cu   -0.00681    0.00785    0.00659
 33 Cu   -0.00228    0.00499   -0.00118
 34 Cu    0.01560   -0.00468   -0.04038
 35 Cu    0.00093   -0.01146   -0.05246
 36 Cu    0.01959    0.00998   -0.02714
 37 Cu   -0.00245   -0.02354   -0.00315
 38 Cu    0.00094    0.00060    0.04722
 39 Cu    0.00120    0.00096    0.05001
 40 Cu   -0.00222    0.00502   -0.00137
 41 Cu    0.00747    0.00123    0.01575
 42 Cu    0.01183   -0.00030    0.01530
 43 Cu   -0.01058    0.00652   -0.03192
 44 Cu   -0.00228   -0.01102   -0.07148
 45 Cu    0.00728   -0.00051    0.08060
 46 Cu   -0.01251   -0.01853    0.01477
 47 Cu    0.01967    0.00986   -0.02549
 48 H     0.06810   -0.16498   -0.26875
 49 H     0.07964   -0.02343   -0.45279
 50 H    -0.17723    0.17629    0.17860
 51 H     0.08363    0.12535    0.13257
 52 H     0.17201    0.01764   -0.11737
 53 H    -0.11140   -0.00468   -0.28193
 54 H    -0.14010   -0.07166   -0.78398
 55 H    -0.39200   -0.35725   -0.17134
 56 H     0.16426   -0.32956    0.12937
 57 H     0.11716   -0.23869   -0.24410
 58 H     0.08666   -0.02303   -0.38181
 59 H    -0.19675    0.16766    0.19477
 60 H     0.09399    0.12457    0.13082
 61 H     0.16861    0.01742   -0.09868
 62 H    -0.15738   -0.07666   -0.25867
 63 H    -0.14214   -0.07038   -0.76637
 64 H    -0.38474   -0.32820   -0.16365
 65 H     0.15691   -0.34196    0.13048
 66 O    -0.29630    0.00628    0.68278
 67 O    -0.10501   -0.34210   -0.06860
 68 O     0.48721    0.25548    1.10897
 69 O     0.25118    0.78508   -0.13209
 70 O    -0.36485    0.08591    0.57886
 71 O    -0.11532   -0.33628   -0.08784
 72 O     0.43132    0.17701    1.14850
 73 O     0.27733    0.76905   -0.15492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167832    1.480708   14.197346    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447223    3.702887   14.203583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734663    1.485145   14.207621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022121    3.705154   14.209121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304586    4.443098   16.334234    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020740    2.220367   16.327839    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730251    4.447654   16.295498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446081    2.218175   16.327134    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734660    5.937083   14.207610    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022126    8.157115   14.209113    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300687    5.929364   14.205449    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586849    8.162996   14.199865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590758    6.673184   16.293097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304590    8.895045   16.334211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020741    6.672323   16.327733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300695    1.477442   14.205517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586842    3.711022   14.199900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159437    4.446076   16.305704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590772    2.221227   16.293286    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167841    5.932642   14.197289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447210    8.154853   14.203591    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730250    8.899605   16.295480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446089    6.670141   16.327049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159433    8.898034   16.305761    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354220    1.642282   19.687722    ( 0.0000,  0.0000,  0.0000)
  49 H      7.387648    2.506305   18.503656    ( 0.0000,  0.0000,  0.0000)
  50 H      6.229627    2.344372   20.024400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021441    4.548611   19.711121    ( 0.0000,  0.0000,  0.0000)
  52 H      4.078733    4.522435   18.546170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748113    3.893546   19.752415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.343042    4.749818   18.564512    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743748    1.474094   20.073553    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685855    3.147172   20.077413    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354064    6.093929   19.686979    ( 0.0000,  0.0000,  0.0000)
  58 H      7.388316    6.958301   18.503046    ( 0.0000,  0.0000,  0.0000)
  59 H      6.232005    6.796775   20.023029    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021450    9.000903   19.711223    ( 0.0000,  0.0000,  0.0000)
  61 H      4.078851    8.975211   18.546073    ( 0.0000,  0.0000,  0.0000)
  62 H      0.749329    8.345616   19.752408    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343354    9.202320   18.564789    ( 0.0000,  0.0000,  0.0000)
  64 H      4.744568    5.925710   20.073214    ( 0.0000,  0.0000,  0.0000)
  65 H      4.686772    7.599716   20.077224    ( 0.0000,  0.0000,  0.0000)
  66 O      7.486185    2.480107   19.533984    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027310    4.521605   19.567125    ( 0.0000,  0.0000,  0.0000)
  68 O      1.299712    0.273207   19.582583    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197065    2.316817   20.442568    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486531    6.932010   19.534004    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027364    8.973851   19.567117    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300103    4.724687   19.582252    ( 0.0000,  0.0000,  0.0000)
  73 O      5.197276    6.768895   20.442874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:47:03  -2.27   +inf  -270.342469    3             
iter:   2  10:47:21  -2.67  -2.29  -270.200802    3             
iter:   3  10:47:39  -3.48  -2.38  -269.852458    3             
iter:   4  10:47:57  -3.86  -2.82  -269.828714    3             
iter:   5  10:48:15  -3.91  -2.96  -269.822298    3             
iter:   6  10:48:33  -4.56  -3.01  -269.816030    3             
iter:   7  10:48:52  -4.10  -3.20  -269.814533    3             
iter:   8  10:49:10  -5.68  -3.33  -269.812473    3             
iter:   9  10:49:28  -4.73  -3.44  -269.811341    3             
iter:  10  10:49:46  -5.92  -3.89  -269.811315    2             
iter:  11  10:50:04  -5.78  -3.87  -269.810992    3             
iter:  12  10:50:22  -5.58  -3.87  -269.811577    3             
iter:  13  10:50:40  -6.02  -3.81  -269.810966    3             
iter:  14  10:50:58  -6.40  -4.23  -269.810863    2             
iter:  15  10:51:16  -6.39  -4.43  -269.810976    2             
iter:  16  10:51:35  -7.85  -4.68  -269.810967    2             

Converged after 16 iterations.

Dipole moment: (46.331556, -20.001968, 0.933874) |e|*Ang

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

Kinetic:       -620.015842
Potential:     +464.478196
External:        +0.000000
XC:            -124.967745
Entropy (-ST):   -0.522715
Local:          +10.955781
--------------------------
Free energy:   -270.072325
Extrapolated:  -269.810967

Fermi level: -1.56250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.84050    0.23540
  0   296     -1.83085    0.23401
  0   297     -1.66891    0.18587
  0   298     -1.28113    0.01415

  1   295     -1.86937    0.23890
  1   296     -1.86113    0.23799
  1   297     -1.79613    0.22796
  1   298     -1.64963    0.17625


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00014    0.03722
  1 Cu    0.00043    0.00127    0.04555
  2 Cu    0.00171    0.00028    0.04518
  3 Cu    0.00189    0.00130    0.04867
  4 Cu    0.00693    0.00285    0.00883
  5 Cu    0.01404   -0.00228    0.00541
  6 Cu   -0.00711   -0.00319    0.00654
  7 Cu   -0.00524   -0.00266    0.01843
  8 Cu   -0.00773    0.00411   -0.00870
  9 Cu    0.00005   -0.00601   -0.03496
 10 Cu   -0.00201   -0.00007   -0.02735
 11 Cu   -0.00015   -0.00402   -0.02779
 12 Cu   -0.00876   -0.00335    0.00515
 13 Cu    0.00436   -0.00534    0.01384
 14 Cu   -0.00234   -0.00529    0.02892
 15 Cu   -0.00805   -0.01063   -0.00122
 16 Cu   -0.00137   -0.00036    0.04882
 17 Cu   -0.00096    0.00174    0.03658
 18 Cu    0.00139   -0.00017    0.03721
 19 Cu    0.00046    0.00126    0.04553
 20 Cu   -0.00714   -0.00316    0.00642
 21 Cu   -0.00530   -0.00269    0.01831
 22 Cu   -0.00593    0.00760   -0.00760
 23 Cu   -0.00203   -0.00004   -0.02725
 24 Cu   -0.00020   -0.00401   -0.02794
 25 Cu    0.00740   -0.00377   -0.01313
 26 Cu   -0.00146   -0.00949   -0.02157
 27 Cu   -0.00325   -0.01048    0.03064
 28 Cu   -0.00871   -0.00331    0.00538
 29 Cu    0.00436   -0.00554    0.01406
 30 Cu   -0.00136   -0.00037    0.04882
 31 Cu   -0.00097    0.00176    0.03657
 32 Cu   -0.00594    0.00770   -0.00751
 33 Cu    0.00015    0.00591   -0.01300
 34 Cu    0.00738   -0.00382   -0.01311
 35 Cu   -0.00147   -0.00947   -0.02144
 36 Cu    0.00717    0.00065   -0.02115
 37 Cu   -0.00332   -0.01050    0.02849
 38 Cu    0.00170    0.00030    0.04518
 39 Cu    0.00186    0.00130    0.04868
 40 Cu    0.00018    0.00594   -0.01310
 41 Cu    0.00693    0.00286    0.00883
 42 Cu    0.01408   -0.00231    0.00529
 43 Cu   -0.00774    0.00415   -0.00873
 44 Cu    0.00008   -0.00604   -0.03511
 45 Cu   -0.00239   -0.00511    0.02931
 46 Cu   -0.00820   -0.01076   -0.00132
 47 Cu    0.00721    0.00051   -0.02089
 48 H    -0.03140   -0.06175   -0.08637
 49 H     0.02410    0.01448    0.08420
 50 H    -0.06904    0.10980    0.03732
 51 H    -0.09920    0.02038    0.08517
 52 H     0.16805   -0.01564   -0.07345
 53 H     0.05428    0.03281   -0.14155
 54 H    -0.03067   -0.05022   -0.10781
 55 H    -0.23451   -0.16156   -0.08799
 56 H     0.01151   -0.00774   -0.04646
 57 H    -0.02574   -0.06964   -0.08015
 58 H     0.02306    0.01658    0.09412
 59 H    -0.09143    0.10683    0.05145
 60 H    -0.09593    0.01922    0.08426
 61 H     0.16720   -0.01608   -0.07089
 62 H     0.04148    0.01936   -0.13679
 63 H    -0.03201   -0.04952   -0.10566
 64 H    -0.23234   -0.14334   -0.08216
 65 H     0.01066   -0.02292   -0.04199
 66 O    -0.10871    0.01845    0.05767
 67 O     0.07404   -0.13754    0.01891
 68 O     0.18123    0.07676    0.14499
 69 O     0.11360    0.12779    0.01003
 70 O    -0.12063    0.02174    0.03954
 71 O     0.07072   -0.13239    0.01657
 72 O     0.16283    0.06243    0.15276
 73 O     0.14076    0.12535   -0.01557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166893    1.480881   14.198344    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447453    3.701986   14.201461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734895    1.484588   14.206974    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022260    3.703995   14.208498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304195    4.441597   16.335052    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020788    2.218616   16.329638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729555    4.445759   16.296190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445632    2.216757   16.326600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734891    5.936531   14.206962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022260    8.155962   14.208470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301067    5.928397   14.206930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586179    8.161370   14.199469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589644    6.672081   16.298464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304200    8.893542   16.335048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020790    6.670562   16.329548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301071    1.476471   14.207015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586168    3.709394   14.199517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159395    4.444285   16.301340    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589655    2.220120   16.298445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166897    5.932821   14.198274    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447440    8.153957   14.201455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729548    8.897722   16.296217    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445629    6.668718   16.326492    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159399    8.896229   16.301432    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346861    1.647115   19.684616    ( 0.0000,  0.0000,  0.0000)
  49 H      7.381769    2.518767   18.517669    ( 0.0000,  0.0000,  0.0000)
  50 H      6.212584    2.349943   20.027554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007584    4.538243   19.700526    ( 0.0000,  0.0000,  0.0000)
  52 H      4.104501    4.514915   18.546113    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777062    3.889885   19.730558    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360984    4.734588   18.550412    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721554    1.464189   20.068885    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683517    3.147121   20.071795    ( 0.0000,  0.0000,  0.0000)
  57 H      0.346846    6.098642   19.684313    ( 0.0000,  0.0000,  0.0000)
  58 H      7.382315    6.971069   18.517510    ( 0.0000,  0.0000,  0.0000)
  59 H      6.212603    6.802186   20.027685    ( 0.0000,  0.0000,  0.0000)
  60 H      3.008003    8.990135   19.700663    ( 0.0000,  0.0000,  0.0000)
  61 H      4.104639    8.967560   18.546037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.777102    8.340953   19.730773    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361059    9.187067   18.550815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.722509    5.917442   20.069119    ( 0.0000,  0.0000,  0.0000)
  65 H      4.684503    7.598136   20.072134    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488083    2.489769   19.548882    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022410    4.510536   19.572966    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319882    0.274323   19.564496    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187469    2.323102   20.441732    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487539    6.941434   19.547985    ( 0.0000,  0.0000,  0.0000)
  71 O      4.022348    8.963267   19.572823    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319133    4.724774   19.564758    ( 0.0000,  0.0000,  0.0000)
  73 O      5.190514    6.775042   20.439305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:52:06  -2.84   +inf  -269.871278    3             
iter:   2  10:52:24  -3.78  -2.82  -269.863199    3             
iter:   3  10:52:42  -4.53  -2.89  -269.845035    3             
iter:   4  10:53:00  -3.95  -3.09  -269.835161    3             
iter:   5  10:53:18  -5.24  -3.31  -269.832769    3             
iter:   6  10:53:37  -4.81  -3.43  -269.831449    3             
iter:   7  10:53:55  -5.38  -3.66  -269.831038    3             
iter:   8  10:54:13  -5.61  -3.80  -269.830873    3             
iter:   9  10:54:31  -6.48  -3.90  -269.830838    2             
iter:  10  10:54:49  -5.86  -4.01  -269.831019    3             
iter:  11  10:55:07  -6.24  -4.20  -269.831167    2             
iter:  12  10:55:25  -6.22  -4.11  -269.830926    3             
iter:  13  10:55:44  -6.90  -4.46  -269.830915    2             
iter:  14  10:56:02  -6.78  -4.53  -269.830837    2             
iter:  15  10:56:20  -6.80  -4.62  -269.830868    2             
iter:  16  10:56:38  -8.01  -4.91  -269.830873    2             

Converged after 16 iterations.

Dipole moment: (46.414014, -18.814713, 0.921482) |e|*Ang

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

Kinetic:       -620.377187
Potential:     +464.655072
External:        +0.000000
XC:            -124.799147
Entropy (-ST):   -0.522811
Local:          +10.951794
--------------------------
Free energy:   -270.092278
Extrapolated:  -269.830873

Fermi level: -1.57182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.84946    0.23535
  0   296     -1.84025    0.23402
  0   297     -1.67895    0.18621
  0   298     -1.29011    0.01410

  1   295     -1.87850    0.23888
  1   296     -1.87072    0.23802
  1   297     -1.80563    0.22800
  1   298     -1.65885    0.17620


No gap

Forces in eV/Ang:
  0 Cu    0.00159   -0.00011    0.03719
  1 Cu    0.00078    0.00121    0.04557
  2 Cu    0.00129    0.00039    0.04491
  3 Cu    0.00173    0.00118    0.04803
  4 Cu    0.00834    0.00198    0.00268
  5 Cu    0.01217   -0.00058    0.00339
  6 Cu   -0.00671   -0.00590    0.00424
  7 Cu   -0.00291   -0.00273    0.01733
  8 Cu   -0.00618    0.00010   -0.01349
  9 Cu    0.00228   -0.00238   -0.02796
 10 Cu   -0.00180   -0.00289   -0.01736
 11 Cu   -0.00176   -0.00262   -0.01905
 12 Cu   -0.01769   -0.00671    0.00462
 13 Cu    0.00068   -0.00278    0.00622
 14 Cu    0.00768   -0.00510    0.02911
 15 Cu   -0.00282   -0.00647   -0.00781
 16 Cu   -0.00110   -0.00022    0.04916
 17 Cu   -0.00114    0.00160    0.03702
 18 Cu    0.00157   -0.00000    0.03720
 19 Cu    0.00075    0.00123    0.04557
 20 Cu   -0.00671   -0.00593    0.00411
 21 Cu   -0.00297   -0.00270    0.01722
 22 Cu   -0.00664    0.00777   -0.00668
 23 Cu   -0.00188   -0.00295   -0.01782
 24 Cu   -0.00178   -0.00251   -0.01920
 25 Cu    0.00540   -0.00418   -0.01240
 26 Cu   -0.00267   -0.00708   -0.01958
 27 Cu   -0.00445   -0.00697    0.01586
 28 Cu   -0.01768   -0.00616    0.00463
 29 Cu    0.00066   -0.00269    0.00726
 30 Cu   -0.00111   -0.00029    0.04918
 31 Cu   -0.00117    0.00160    0.03704
 32 Cu   -0.00665    0.00778   -0.00653
 33 Cu   -0.00196    0.00417   -0.01585
 34 Cu    0.00527   -0.00419   -0.01257
 35 Cu   -0.00267   -0.00704   -0.01985
 36 Cu    0.00477   -0.00443   -0.01877
 37 Cu   -0.00474   -0.00682    0.01732
 38 Cu    0.00131    0.00049    0.04493
 39 Cu    0.00173    0.00116    0.04810
 40 Cu   -0.00194    0.00416   -0.01594
 41 Cu    0.00833    0.00193    0.00268
 42 Cu    0.01222   -0.00054    0.00329
 43 Cu   -0.00624    0.00008   -0.01349
 44 Cu    0.00233   -0.00240   -0.02802
 45 Cu    0.00783   -0.00460    0.02896
 46 Cu   -0.00300   -0.00663   -0.00743
 47 Cu    0.00453   -0.00411   -0.02017
 48 H     0.02145   -0.08216   -0.05020
 49 H     0.03630    0.02914    0.14097
 50 H    -0.05888    0.07716    0.08479
 51 H     0.05316    0.03092    0.01535
 52 H     0.06862   -0.01151    0.16913
 53 H    -0.03627   -0.05456   -0.01834
 54 H    -0.00354    0.04555   -0.25112
 55 H     0.02858    0.23519    0.10258
 56 H    -0.12311    0.17149   -0.08426
 57 H     0.01205   -0.06796   -0.05500
 58 H     0.03248    0.02786    0.12047
 59 H    -0.00970    0.07545    0.05086
 60 H     0.03695    0.03626    0.01480
 61 H     0.06724   -0.01203    0.16758
 62 H     0.00689    0.01619   -0.03306
 63 H    -0.00091    0.04818   -0.27338
 64 H     0.02916    0.20390    0.08848
 65 H    -0.12245    0.19520   -0.09421
 66 O    -0.10406    0.01722   -0.14642
 67 O     0.06458   -0.01722   -0.21232
 68 O     0.03894   -0.01759    0.28490
 69 O    -0.06183   -0.58091   -0.11289
 70 O    -0.06440    0.00943   -0.11933
 71 O     0.08472   -0.03348   -0.20980
 72 O     0.09240    0.06733    0.24628
 73 O    -0.13835   -0.57288   -0.04686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164474    1.481288   14.198997    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448105    3.699940   14.194493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735134    1.483272   14.203851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022352    3.701471   14.205279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301770    4.438090   16.337179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020980    2.214931   16.333924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728839    4.441594   16.300429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444353    2.213263   16.324979    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735118    5.935220   14.203801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022340    8.153460   14.205196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302367    5.926124   14.208545    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584647    8.157481   14.196755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587178    6.669114   16.310117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301780    8.890080   16.337216    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020982    6.666859   16.333956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302350    1.474190   14.208649    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584628    3.705507   14.196809    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159827    4.440557   16.291257    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587157    2.217157   16.309787    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164466    5.933238   14.198903    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448097    8.151917   14.194453    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728834    8.893627   16.300541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444310    6.665195   16.324857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159827    8.892496   16.291300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333403    1.649288   19.672725    ( 0.0000,  0.0000,  0.0000)
  49 H      7.373357    2.545611   18.552878    ( 0.0000,  0.0000,  0.0000)
  50 H      6.173171    2.367966   20.041036    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989367    4.520938   19.680108    ( 0.0000,  0.0000,  0.0000)
  52 H      4.161973    4.499375   18.558961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.828678    3.876914   19.684543    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394202    4.707910   18.504814    ( 0.0000,  0.0000,  0.0000)
  55 H      4.680548    1.465505   20.068653    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670690    3.158556   20.054779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.333006    6.101561   19.673001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373312    6.998433   18.551990    ( 0.0000,  0.0000,  0.0000)
  59 H      6.172354    6.819682   20.041466    ( 0.0000,  0.0000,  0.0000)
  60 H      2.989198    8.972485   19.680271    ( 0.0000,  0.0000,  0.0000)
  61 H      4.162012    8.951717   18.558873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829829    8.331706   19.684049    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394024    9.160580   18.503606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681830    5.919591   20.068885    ( 0.0000,  0.0000,  0.0000)
  65 H      4.671822    7.608354   20.055371    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484875    2.509439   19.571229    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013170    4.485792   19.569033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369561    0.277807   19.551356    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158882    2.288594   20.429602    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485710    6.960138   19.570551    ( 0.0000,  0.0000,  0.0000)
  71 O      4.014618    8.938202   19.568746    ( 0.0000,  0.0000,  0.0000)
  72 O      1.370762    4.733108   19.549636    ( 0.0000,  0.0000,  0.0000)
  73 O      5.161533    6.740931   20.427031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:57:09  -2.12   +inf  -269.958150    3             
iter:   2  10:57:27  -3.09  -2.48  -269.916510    3             
iter:   3  10:57:46  -3.83  -2.55  -269.830975    3             
iter:   4  10:58:04  -3.22  -2.73  -269.782535    3             
iter:   5  10:58:22  -4.39  -2.95  -269.770269    3             
iter:   6  10:58:40  -4.19  -3.10  -269.767443    3             
iter:   7  10:58:58  -4.60  -3.28  -269.765359    3             
iter:   8  10:59:16  -5.26  -3.54  -269.764259    2             
iter:   9  10:59:34  -5.77  -3.60  -269.763843    2             
iter:  10  10:59:52  -5.26  -3.69  -269.764271    2             
iter:  11  11:00:10  -5.08  -3.68  -269.765243    3             
iter:  12  11:00:28  -5.63  -3.87  -269.764141    2             
iter:  13  11:00:46  -6.33  -4.06  -269.763989    2             
iter:  14  11:01:05  -5.75  -4.13  -269.763829    3             
iter:  15  11:01:23  -6.96  -4.36  -269.763800    2             
iter:  16  11:01:41  -6.48  -4.43  -269.763812    2             
iter:  17  11:01:59  -7.15  -4.41  -269.763802    2             
iter:  18  11:02:17  -7.35  -4.65  -269.763811    2             
iter:  19  11:02:35  -7.69  -4.74  -269.763812    2             

Converged after 19 iterations.

Dipole moment: (46.627377, -15.911762, 0.900026) |e|*Ang

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

Kinetic:       -622.119453
Potential:     +465.985315
External:        +0.000000
XC:            -124.325033
Entropy (-ST):   -0.522666
Local:          +10.956692
--------------------------
Free energy:   -270.025145
Extrapolated:  -269.763812

Fermi level: -1.58769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86479    0.23527
  0   296     -1.85701    0.23416
  0   297     -1.69727    0.18737
  0   298     -1.30522    0.01400

  1   295     -1.89557    0.23900
  1   296     -1.88760    0.23813
  1   297     -1.82106    0.22791
  1   298     -1.67410    0.17588


No gap

Forces in eV/Ang:
  0 Cu    0.00111   -0.00000    0.03795
  1 Cu   -0.00005    0.00122    0.04444
  2 Cu    0.00166    0.00073    0.04380
  3 Cu    0.00196    0.00110    0.04728
  4 Cu    0.01066   -0.00088   -0.01379
  5 Cu    0.00830    0.00403   -0.00464
  6 Cu   -0.00660   -0.01245   -0.00290
  7 Cu    0.00036   -0.00202    0.01439
  8 Cu   -0.00028   -0.00751   -0.01369
  9 Cu    0.00607    0.00668    0.00957
 10 Cu   -0.00279   -0.01157    0.01575
 11 Cu   -0.00695    0.00168    0.01125
 12 Cu   -0.01194   -0.00788    0.00371
 13 Cu   -0.00975   -0.00089   -0.00878
 14 Cu    0.00922   -0.00143   -0.01609
 15 Cu   -0.00119   -0.00191   -0.01771
 16 Cu   -0.00103   -0.00014    0.04939
 17 Cu   -0.00065    0.00145    0.03917
 18 Cu    0.00121    0.00004    0.03799
 19 Cu   -0.00007    0.00110    0.04444
 20 Cu   -0.00657   -0.01245   -0.00297
 21 Cu    0.00030   -0.00216    0.01446
 22 Cu   -0.00662    0.00801   -0.00818
 23 Cu   -0.00253   -0.01143    0.01601
 24 Cu   -0.00695    0.00130    0.01223
 25 Cu   -0.00063   -0.00413   -0.00211
 26 Cu   -0.00208   -0.00132    0.00164
 27 Cu    0.00571   -0.00519   -0.02840
 28 Cu   -0.01184   -0.00845    0.00359
 29 Cu   -0.00975   -0.00094   -0.00958
 30 Cu   -0.00094   -0.00014    0.04935
 31 Cu   -0.00063    0.00144    0.03918
 32 Cu   -0.00669    0.00812   -0.00816
 33 Cu   -0.00501   -0.00045   -0.02801
 34 Cu   -0.00056   -0.00449   -0.00327
 35 Cu   -0.00202   -0.00102    0.00096
 36 Cu   -0.00556   -0.00507    0.02754
 37 Cu    0.00656   -0.00531   -0.02450
 38 Cu    0.00165    0.00072    0.04373
 39 Cu    0.00201    0.00110    0.04729
 40 Cu   -0.00501   -0.00050   -0.02812
 41 Cu    0.01063   -0.00091   -0.01386
 42 Cu    0.00828    0.00392   -0.00463
 43 Cu   -0.00046   -0.00726   -0.01235
 44 Cu    0.00614    0.00662    0.00977
 45 Cu    0.00866   -0.00209   -0.01684
 46 Cu   -0.00024   -0.00125   -0.01902
 47 Cu   -0.00489   -0.00386    0.03292
 48 H    -0.04656    0.12186    0.03840
 49 H    -0.03666    0.08607   -0.16141
 50 H     0.01127   -0.31872    0.06102
 51 H     0.08461   -0.00005   -0.14480
 52 H    -0.11492   -0.01933   -0.05569
 53 H     0.13556    0.30506    0.21787
 54 H     0.07907    0.28638    0.49670
 55 H    -0.09704   -0.45529   -0.25512
 56 H    -0.06767   -0.32655    0.19597
 57 H    -0.01673    0.08316    0.02842
 58 H    -0.02772    0.07486   -0.13792
 59 H     0.09244   -0.31359    0.01958
 60 H     0.13694   -0.00154   -0.14778
 61 H    -0.10930   -0.01946   -0.06786
 62 H     0.02148    0.11395    0.24817
 63 H     0.07466    0.27595    0.56385
 64 H    -0.11482   -0.50926   -0.27454
 65 H    -0.07755   -0.27148    0.17203
 66 O     0.19990   -0.25388   -0.06966
 67 O     0.33944   -0.09761    0.15788
 68 O    -0.32343   -0.27846   -0.78161
 69 O    -0.03461    1.15395    0.10947
 70 O     0.15236   -0.19624   -0.08180
 71 O     0.26590   -0.10228    0.17551
 72 O    -0.45100   -0.50187   -0.67204
 73 O    -0.09926    1.14155    0.20309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166173    1.481002   14.198538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447647    3.701377   14.199389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734966    1.484196   14.206045    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022287    3.703244   14.207541    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303473    4.440554   16.335685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020845    2.217520   16.330912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729342    4.444520   16.297451    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445252    2.215718   16.326118    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734958    5.936141   14.206022    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022284    8.155218   14.207496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301454    5.927721   14.207410    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585723    8.160213   14.198662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588910    6.671199   16.301930    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303481    8.892513   16.335693    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020847    6.669460   16.330859    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301451    1.475793   14.207501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585710    3.708238   14.198712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159523    4.443177   16.298341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588912    2.219239   16.301819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166174    5.932945   14.198461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447636    8.153350   14.199372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729336    8.896504   16.297503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445237    6.667670   16.326006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159526    8.895119   16.298418    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342858    1.647761   19.681080    ( 0.0000,  0.0000,  0.0000)
  49 H      7.379267    2.526751   18.528140    ( 0.0000,  0.0000,  0.0000)
  50 H      6.200862    2.355303   20.031564    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002166    4.533096   19.694453    ( 0.0000,  0.0000,  0.0000)
  52 H      4.121593    4.510293   18.549934    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792413    3.886028   19.716873    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370863    4.726654   18.536850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709358    1.464581   20.068816    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679702    3.150522   20.066734    ( 0.0000,  0.0000,  0.0000)
  57 H      0.342730    6.099510   19.680949    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379638    6.979207   18.527764    ( 0.0000,  0.0000,  0.0000)
  59 H      6.200632    6.807390   20.031784    ( 0.0000,  0.0000,  0.0000)
  60 H      3.002410    8.984886   19.694598    ( 0.0000,  0.0000,  0.0000)
  61 H      4.121702    8.962848   18.549855    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792783    8.338202   19.716876    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370863    9.179189   18.536774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.710410    5.918081   20.069049    ( 0.0000,  0.0000,  0.0000)
  65 H      4.680732    7.601175   20.067149    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487129    2.495619   19.555528    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019662    4.503177   19.571797    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334657    0.275359   19.560588    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178967    2.312839   20.438125    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486995    6.946997   19.554696    ( 0.0000,  0.0000,  0.0000)
  71 O      4.020049    8.955812   19.571611    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334488    4.727253   19.560260    ( 0.0000,  0.0000,  0.0000)
  73 O      5.181895    6.764897   20.435655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:07  -2.43   +inf  -270.063527    4             
iter:   2  11:03:25  -3.06  -2.47  -270.005087    3             
iter:   3  11:03:43  -3.86  -2.55  -269.882748    3             
iter:   4  11:04:01  -3.79  -2.90  -269.858555    4             
iter:   5  11:04:19  -4.15  -3.02  -269.851123    3             
iter:   6  11:04:37  -4.56  -3.16  -269.848295    3             
iter:   7  11:04:55  -4.44  -3.38  -269.849231    3             
iter:   8  11:05:13  -5.74  -3.44  -269.847684    2             
iter:   9  11:05:32  -4.91  -3.56  -269.846405    3             
iter:  10  11:05:50  -5.96  -3.85  -269.846365    2             
iter:  11  11:06:08  -6.13  -4.03  -269.846361    2             
iter:  12  11:06:26  -7.14  -4.13  -269.846356    2             
iter:  13  11:06:44  -6.03  -4.24  -269.846350    3             
iter:  14  11:07:02  -7.08  -4.24  -269.846358    2             
iter:  15  11:07:20  -6.44  -4.45  -269.846325    2             
iter:  16  11:07:38  -6.84  -4.48  -269.846377    2             
iter:  17  11:07:56  -7.87  -4.80  -269.846365    2             

Converged after 17 iterations.

Dipole moment: (46.483575, -17.979796, 0.915520) |e|*Ang

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

Kinetic:       -620.931926
Potential:     +465.053212
External:        +0.000000
XC:            -124.660010
Entropy (-ST):   -0.522721
Local:          +10.953719
--------------------------
Free energy:   -270.107726
Extrapolated:  -269.846365

Fermi level: -1.57566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85313    0.23532
  0   296     -1.84434    0.23406
  0   297     -1.68352    0.18656
  0   298     -1.29377    0.01408

  1   295     -1.88269    0.23891
  1   296     -1.87488    0.23806
  1   297     -1.80952    0.22801
  1   298     -1.66255    0.17613


No gap

Forces in eV/Ang:
  0 Cu    0.00173   -0.00012    0.03899
  1 Cu    0.00051    0.00118    0.04679
  2 Cu    0.00142    0.00057    0.04635
  3 Cu    0.00208    0.00120    0.04948
  4 Cu    0.00855    0.00102   -0.00260
  5 Cu    0.01051    0.00085    0.00127
  6 Cu   -0.00617   -0.00792    0.00186
  7 Cu   -0.00190   -0.00244    0.01555
  8 Cu   -0.00452   -0.00211   -0.01263
  9 Cu    0.00087    0.00026   -0.01522
 10 Cu   -0.00425   -0.00525   -0.00770
 11 Cu   -0.00308   -0.00131   -0.01050
 12 Cu   -0.01468   -0.00621    0.00685
 13 Cu   -0.00315   -0.00281    0.00350
 14 Cu    0.00707   -0.00266    0.01559
 15 Cu   -0.00263   -0.00625   -0.01036
 16 Cu   -0.00139   -0.00025    0.05070
 17 Cu   -0.00128    0.00161    0.03939
 18 Cu    0.00174   -0.00004    0.03901
 19 Cu    0.00049    0.00117    0.04679
 20 Cu   -0.00617   -0.00790    0.00170
 21 Cu   -0.00195   -0.00252    0.01549
 22 Cu   -0.00618    0.00786   -0.00664
 23 Cu   -0.00417   -0.00532   -0.00779
 24 Cu   -0.00309   -0.00132   -0.01019
 25 Cu    0.00590   -0.00397   -0.01011
 26 Cu   -0.00015   -0.00550   -0.01230
 27 Cu   -0.00005   -0.00746    0.00464
 28 Cu   -0.01468   -0.00627    0.00677
 29 Cu   -0.00333   -0.00277    0.00324
 30 Cu   -0.00138   -0.00029    0.05070
 31 Cu   -0.00128    0.00159    0.03942
 32 Cu   -0.00619    0.00797   -0.00652
 33 Cu   -0.00287    0.00277   -0.01854
 34 Cu    0.00582   -0.00404   -0.01076
 35 Cu   -0.00006   -0.00540   -0.01277
 36 Cu    0.00154   -0.00246   -0.00290
 37 Cu   -0.00012   -0.00735    0.00704
 38 Cu    0.00143    0.00061    0.04634
 39 Cu    0.00211    0.00119    0.04948
 40 Cu   -0.00286    0.00280   -0.01872
 41 Cu    0.00854    0.00103   -0.00269
 42 Cu    0.01055    0.00078    0.00116
 43 Cu   -0.00468   -0.00216   -0.01210
 44 Cu    0.00096    0.00035   -0.01518
 45 Cu    0.00711   -0.00307    0.01516
 46 Cu   -0.00244   -0.00630   -0.01041
 47 Cu    0.00148   -0.00239   -0.00245
 48 H     0.00443   -0.02480   -0.02389
 49 H     0.01706    0.04350    0.05330
 50 H    -0.04137   -0.03984    0.08212
 51 H     0.06477    0.02100   -0.03177
 52 H     0.01020   -0.01465    0.09191
 53 H     0.01369    0.04996    0.05221
 54 H     0.01711    0.11451   -0.00814
 55 H     0.00146    0.03999    0.00201
 56 H    -0.09119    0.00917    0.00670
 57 H     0.00713   -0.02646   -0.02992
 58 H     0.01709    0.03923    0.04518
 59 H     0.01716   -0.03963    0.04603
 60 H     0.06995    0.02477   -0.03342
 61 H     0.01076   -0.01471    0.08779
 62 H     0.00721    0.04034    0.05321
 63 H     0.01728    0.11341    0.00298
 64 H    -0.00285    0.00254   -0.01324
 65 H    -0.09486    0.04384   -0.00816
 66 O    -0.00978   -0.06342   -0.12982
 67 O     0.15297   -0.04305   -0.09085
 68 O    -0.07962   -0.08998   -0.06005
 69 O    -0.06504   -0.05257   -0.05835
 70 O     0.00515   -0.05153   -0.11526
 71 O     0.14444   -0.05400   -0.08395
 72 O    -0.08469   -0.10164   -0.04477
 73 O    -0.13693   -0.05290    0.01627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165393    1.480954   14.197164    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447770    3.701269   14.196804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734526    1.483606   14.204445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021969    3.702978   14.205649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301813    4.439843   16.336120    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020603    2.217034   16.331395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729914    4.444010   16.299585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444798    2.214812   16.324702    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734526    5.935545   14.204417    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021964    8.154951   14.205628    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302292    5.927240   14.206131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585640    8.159277   14.196891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588749    6.670143   16.303378    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301821    8.891797   16.336130    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020587    6.668971   16.331324    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302281    1.475303   14.206158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585634    3.707313   14.196899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159888    4.442882   16.297105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588743    2.218192   16.303429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165378    5.932893   14.197139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447768    8.153251   14.196786    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729911    8.895960   16.299612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444799    6.666755   16.324580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159886    8.894827   16.297235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340433    1.641788   19.676980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.380679    2.531296   18.532636    ( 0.0000,  0.0000,  0.0000)
  50 H      6.194274    2.353382   20.039123    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013174    4.534725   19.692488    ( 0.0000,  0.0000,  0.0000)
  52 H      4.129408    4.508069   18.554605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792777    3.887301   19.719067    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372085    4.735998   18.532833    ( 0.0000,  0.0000,  0.0000)
  55 H      4.703523    1.464893   20.065936    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673176    3.149245   20.065626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340866    6.092978   19.676463    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381045    6.983381   18.531843    ( 0.0000,  0.0000,  0.0000)
  59 H      6.199201    6.805390   20.036190    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013939    8.986849   19.692486    ( 0.0000,  0.0000,  0.0000)
  61 H      4.129547    8.960604   18.554258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792035    8.338001   19.719324    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372057    9.188430   18.533882    ( 0.0000,  0.0000,  0.0000)
  64 H      4.704177    5.915150   20.064801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.673778    7.602944   20.064683    ( 0.0000,  0.0000,  0.0000)
  66 O      7.482754    2.490513   19.549253    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030357    4.495557   19.570589    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335940    0.275295   19.556921    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172965    2.311949   20.430185    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483551    6.943367   19.549182    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029924    8.947272   19.570895    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334681    4.725436   19.558331    ( 0.0000,  0.0000,  0.0000)
  73 O      5.169658    6.763905   20.434422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:08:28  -3.44   +inf  -269.869208    3             
iter:   2  11:08:46  -4.79  -3.18  -269.863737    3             
iter:   3  11:09:04  -4.42  -3.25  -269.859330    3             
iter:   4  11:09:22  -4.60  -3.36  -269.858259    3             
iter:   5  11:09:40  -5.22  -3.28  -269.855269    3             
iter:   6  11:09:58  -4.98  -3.55  -269.855039    3             
iter:   7  11:10:16  -5.22  -3.66  -269.855429    3             
iter:   8  11:10:35  -5.89  -3.71  -269.855187    2             
iter:   9  11:10:53  -5.55  -3.82  -269.854533    3             
iter:  10  11:11:11  -6.81  -4.30  -269.854524    2             
iter:  11  11:11:29  -6.13  -4.35  -269.854453    2             
iter:  12  11:11:47  -6.79  -4.42  -269.854515    2             
iter:  13  11:12:05  -7.01  -4.51  -269.854459    2             
iter:  14  11:12:23  -6.95  -4.64  -269.854474    2             
iter:  15  11:12:41  -7.53  -4.91  -269.854485    2             

Converged after 15 iterations.

Dipole moment: (46.453966, -17.212265, 0.932688) |e|*Ang

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

Kinetic:       -620.105512
Potential:     +464.495495
External:        +0.000000
XC:            -124.927661
Entropy (-ST):   -0.522498
Local:          +10.944442
--------------------------
Free energy:   -270.115733
Extrapolated:  -269.854485

Fermi level: -1.56193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.83966    0.23536
  0   296     -1.83129    0.23416
  0   297     -1.67072    0.18700
  0   298     -1.27954    0.01401

  1   295     -1.86955    0.23898
  1   296     -1.86146    0.23809
  1   297     -1.79628    0.22810
  1   298     -1.64825    0.17583


No gap

Forces in eV/Ang:
  0 Cu    0.00164   -0.00007    0.03658
  1 Cu    0.00044    0.00127    0.04422
  2 Cu    0.00141    0.00058    0.04336
  3 Cu    0.00219    0.00130    0.04670
  4 Cu    0.00927    0.00012   -0.00958
  5 Cu    0.01035    0.00161   -0.00518
  6 Cu   -0.00685   -0.00882   -0.00354
  7 Cu   -0.00177   -0.00209    0.01149
  8 Cu   -0.00043   -0.00362   -0.00373
  9 Cu    0.00276    0.00079    0.00232
 10 Cu   -0.00009   -0.00515    0.00371
 11 Cu   -0.00351   -0.00250    0.00324
 12 Cu   -0.00529   -0.00667   -0.00066
 13 Cu   -0.00511   -0.00320   -0.00162
 14 Cu   -0.00000   -0.00315   -0.00085
 15 Cu   -0.00123   -0.00413   -0.00948
 16 Cu   -0.00119   -0.00043    0.04792
 17 Cu   -0.00131    0.00165    0.03680
 18 Cu    0.00157   -0.00030    0.03656
 19 Cu    0.00052    0.00134    0.04419
 20 Cu   -0.00685   -0.00871   -0.00362
 21 Cu   -0.00175   -0.00230    0.01138
 22 Cu   -0.00649    0.00729   -0.01220
 23 Cu   -0.00008   -0.00510    0.00454
 24 Cu   -0.00334   -0.00289    0.00367
 25 Cu   -0.00232   -0.00341    0.00161
 26 Cu   -0.00181   -0.00304    0.00328
 27 Cu    0.00169   -0.00528   -0.01903
 28 Cu   -0.00528   -0.00795   -0.00067
 29 Cu   -0.00475   -0.00310   -0.00297
 30 Cu   -0.00125   -0.00031    0.04795
 31 Cu   -0.00130    0.00166    0.03683
 32 Cu   -0.00645    0.00753   -0.01205
 33 Cu   -0.00310    0.00198   -0.02601
 34 Cu   -0.00238   -0.00374    0.00102
 35 Cu   -0.00166   -0.00259    0.00288
 36 Cu   -0.00187   -0.00469   -0.00584
 37 Cu    0.00171   -0.00546   -0.02168
 38 Cu    0.00142    0.00043    0.04343
 39 Cu    0.00211    0.00130    0.04662
 40 Cu   -0.00308    0.00214   -0.02614
 41 Cu    0.00926    0.00023   -0.00968
 42 Cu    0.01037    0.00141   -0.00526
 43 Cu   -0.00050   -0.00352   -0.00372
 44 Cu    0.00275    0.00041    0.00298
 45 Cu    0.00037   -0.00389   -0.00055
 46 Cu   -0.00164   -0.00441   -0.00940
 47 Cu   -0.00239   -0.00676   -0.01014
 48 H    -0.02515    0.03346   -0.05319
 49 H    -0.03040    0.03310   -0.23268
 50 H    -0.00047   -0.03764   -0.02238
 51 H     0.06200   -0.00182   -0.02499
 52 H     0.05222   -0.02598   -0.11906
 53 H    -0.00569   -0.00333    0.00111
 54 H    -0.00324    0.05576    0.05545
 55 H     0.01465   -0.03025   -0.03308
 56 H    -0.09733    0.08731   -0.04863
 57 H    -0.03791    0.04617   -0.04867
 58 H    -0.03075    0.03664   -0.23012
 59 H    -0.13257   -0.03678    0.05378
 60 H     0.02185   -0.00429   -0.02196
 61 H     0.04893   -0.02560   -0.09726
 62 H     0.07079    0.11544   -0.02264
 63 H     0.00104    0.05942   -0.01516
 64 H     0.01385    0.02945   -0.00618
 65 H    -0.09801    0.03296   -0.02498
 66 O     0.08974   -0.08978    0.27608
 67 O     0.01310    0.01064    0.09949
 68 O    -0.09758   -0.12771    0.04791
 69 O    -0.07766   -0.08917    0.14915
 70 O     0.07507   -0.11986    0.27052
 71 O     0.06436    0.03549    0.06976
 72 O    -0.01121    0.00760   -0.06051
 73 O     0.10594   -0.09207   -0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163852    1.480509   14.194294    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448241    3.701096   14.192147    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733718    1.482003   14.201860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021094    3.702203   14.202480    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298173    4.437802   16.337043    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019708    2.215744   16.332312    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731010    4.442676   16.303510    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443862    2.212685   16.321248    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733734    5.933935   14.201892    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021100    8.154141   14.202542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303666    5.925956   14.203996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585277    8.157208   14.193879    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588477    6.667672   16.304840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298185    8.889638   16.337054    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019688    6.667685   16.332091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303632    1.473975   14.203853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585297    3.705304   14.193770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160366    4.441766   16.294041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588459    2.215723   16.304981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163799    5.932450   14.194369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448257    8.153062   14.192185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731045    8.894496   16.303516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443858    6.664584   16.321114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160312    8.893542   16.293904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333949    1.634952   19.664632    ( 0.0000,  0.0000,  0.0000)
  49 H      7.380930    2.543837   18.525377    ( 0.0000,  0.0000,  0.0000)
  50 H      6.181503    2.346819   20.052990    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034525    4.537078   19.685962    ( 0.0000,  0.0000,  0.0000)
  52 H      4.148837    4.501164   18.554417    ( 0.0000,  0.0000,  0.0000)
  53 H      0.793438    3.886163   19.723013    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375710    4.757946   18.527811    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691644    1.461660   20.057344    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649591    3.156412   20.058663    ( 0.0000,  0.0000,  0.0000)
  57 H      0.334319    6.086233   19.663737    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381260    6.995517   18.523978    ( 0.0000,  0.0000,  0.0000)
  59 H      6.185149    6.798764   20.050453    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032851    8.989622   19.685940    ( 0.0000,  0.0000,  0.0000)
  61 H      4.148759    8.953685   18.555411    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797188    8.344332   19.721683    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375993    9.210489   18.524967    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691459    5.910725   20.055857    ( 0.0000,  0.0000,  0.0000)
  65 H      4.649326    7.611369   20.057118    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479069    2.472782   19.558287    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055822    4.481773   19.574401    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331031    0.266441   19.553262    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159981    2.301803   20.428040    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480476    6.925852   19.559268    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058220    8.933804   19.573117    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335215    4.724961   19.548685    ( 0.0000,  0.0000,  0.0000)
  73 O      5.160234    6.753320   20.432428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:12  -2.72   +inf  -270.062477    4             
iter:   2  11:13:31  -3.05  -2.47  -269.994764    3             
iter:   3  11:13:49  -3.88  -2.57  -269.847719    3             
iter:   4  11:14:07  -4.24  -3.02  -269.839645    3             
iter:   5  11:14:25  -4.40  -3.16  -269.835734    3             
iter:   6  11:14:43  -4.82  -3.26  -269.834227    3             
iter:   7  11:15:01  -4.43  -3.50  -269.835105    3             
iter:   8  11:15:19  -5.76  -3.50  -269.833576    3             
iter:   9  11:15:37  -4.88  -3.62  -269.833286    3             
iter:  10  11:15:55  -5.87  -4.06  -269.832958    2             
iter:  11  11:16:14  -6.22  -4.25  -269.832951    2             
iter:  12  11:16:32  -6.37  -4.21  -269.833004    2             
iter:  13  11:16:50  -6.93  -4.24  -269.832927    2             
iter:  14  11:17:08  -6.39  -4.52  -269.832882    2             
iter:  15  11:17:26  -7.15  -4.71  -269.832908    2             
iter:  16  11:17:44  -8.13  -4.84  -269.832914    2             

Converged after 16 iterations.

Dipole moment: (46.418619, -15.879466, 0.891613) |e|*Ang

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

Kinetic:       -621.112331
Potential:     +465.267911
External:        +0.000000
XC:            -124.654073
Entropy (-ST):   -0.522519
Local:          +10.926838
--------------------------
Free energy:   -270.094173
Extrapolated:  -269.832914

Fermi level: -1.59457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.87276    0.23542
  0   296     -1.86515    0.23434
  0   297     -1.70418    0.18738
  0   298     -1.31123    0.01389

  1   295     -1.90366    0.23913
  1   296     -1.89449    0.23813
  1   297     -1.82728    0.22777
  1   298     -1.68000    0.17536


No gap

Forces in eV/Ang:
  0 Cu    0.00142   -0.00033    0.03610
  1 Cu    0.00060    0.00150    0.04483
  2 Cu    0.00136    0.00049    0.04332
  3 Cu    0.00228    0.00125    0.04634
  4 Cu    0.01075   -0.00176   -0.02154
  5 Cu    0.01037    0.00244   -0.01671
  6 Cu   -0.00809   -0.01061   -0.01238
  7 Cu   -0.00131   -0.00239    0.00384
  8 Cu    0.00608   -0.00586    0.01074
  9 Cu    0.00195   -0.00193    0.03233
 10 Cu    0.00777   -0.00183    0.02145
 11 Cu   -0.00042   -0.00604    0.02610
 12 Cu    0.01393   -0.01088   -0.01455
 13 Cu   -0.00478   -0.00459   -0.01570
 14 Cu   -0.00904   -0.00501   -0.01958
 15 Cu    0.00189   -0.00336   -0.00655
 16 Cu   -0.00115   -0.00023    0.04822
 17 Cu   -0.00154    0.00155    0.03678
 18 Cu    0.00166   -0.00015    0.03613
 19 Cu    0.00064    0.00130    0.04486
 20 Cu   -0.00811   -0.01070   -0.01199
 21 Cu   -0.00127   -0.00206    0.00416
 22 Cu   -0.00755    0.00631   -0.02213
 23 Cu    0.00794   -0.00175    0.02063
 24 Cu   -0.00078   -0.00591    0.02569
 25 Cu   -0.01710   -0.00363    0.01999
 26 Cu   -0.00399    0.00396    0.02673
 27 Cu   -0.00358    0.00389   -0.01747
 28 Cu    0.01404   -0.00908   -0.01460
 29 Cu   -0.00457   -0.00534   -0.01589
 30 Cu   -0.00097   -0.00045    0.04806
 31 Cu   -0.00149    0.00150    0.03665
 32 Cu   -0.00761    0.00597   -0.02237
 33 Cu   -0.00382    0.00114   -0.03838
 34 Cu   -0.01639   -0.00307    0.02152
 35 Cu   -0.00437    0.00297    0.02836
 36 Cu   -0.01153   -0.01200   -0.01843
 37 Cu   -0.00237    0.00390   -0.01852
 38 Cu    0.00131    0.00067    0.04307
 39 Cu    0.00229    0.00137    0.04638
 40 Cu   -0.00382    0.00092   -0.03810
 41 Cu    0.01070   -0.00188   -0.02151
 42 Cu    0.01028    0.00270   -0.01651
 43 Cu    0.00661   -0.00567    0.01004
 44 Cu    0.00189   -0.00151    0.03124
 45 Cu   -0.01117   -0.00282   -0.02163
 46 Cu    0.00286   -0.00156   -0.00797
 47 Cu   -0.00906   -0.00722   -0.00665
 48 H     0.15060   -0.26610    0.03793
 49 H    -0.00150   -0.03672    0.30201
 50 H    -0.01447   -0.08668   -0.07802
 51 H     0.12573   -0.05641    0.01362
 52 H     0.10535   -0.05250   -0.07254
 53 H     0.07454    0.07580   -0.14150
 54 H    -0.05202   -0.06937   -0.00329
 55 H     0.09993   -0.10100   -0.02448
 56 H     0.18592   -0.21755    0.09832
 57 H     0.14456   -0.24582    0.03988
 58 H     0.00575   -0.03412    0.37239
 59 H    -0.07751   -0.08809   -0.03264
 60 H     0.25221   -0.07819    0.00591
 61 H     0.11947   -0.05209   -0.14875
 62 H    -0.22718   -0.40193   -0.03885
 63 H    -0.07205   -0.09173    0.22284
 64 H     0.14775    0.01365    0.03581
 65 H     0.23761   -0.32192    0.14957
 66 O    -0.11468    0.39919   -0.35958
 67 O    -0.36452    0.06900   -0.07148
 68 O     0.44002    0.48427   -0.19540
 69 O    -0.30896    0.40088    0.08950
 70 O    -0.16487    0.35878   -0.43967
 71 O    -0.53523    0.08295    0.02604
 72 O     0.06759   -0.06586    0.15918
 73 O    -0.33176    0.39424   -0.08476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164913    1.480815   14.196271    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447916    3.701216   14.195355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734275    1.483108   14.203641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021697    3.702737   14.204663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300680    4.439208   16.336407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020325    2.216633   16.331681    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730255    4.443595   16.300806    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444507    2.214150   16.323628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734280    5.935044   14.203631    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021695    8.154699   14.204668    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302719    5.926841   14.205467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585527    8.158634   14.195954    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588664    6.669374   16.303833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300690    8.891125   16.336417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020308    6.668571   16.331562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302701    1.474890   14.205441    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585529    3.706688   14.195925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160037    4.442534   16.296151    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588654    2.217424   16.303912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164886    5.932755   14.196277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447920    8.153192   14.195355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730263    8.895505   16.300827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444506    6.666079   16.323502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160019    8.894427   16.296199    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338416    1.639661   19.673139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.380757    2.535197   18.530378    ( 0.0000,  0.0000,  0.0000)
  50 H      6.190302    2.351341   20.043437    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019816    4.535457   19.690458    ( 0.0000,  0.0000,  0.0000)
  52 H      4.135452    4.505921   18.554546    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792983    3.886947   19.720294    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373212    4.742826   18.531271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699828    1.463887   20.063263    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665839    3.151475   20.063460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338830    6.090880   19.672504    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381112    6.987156   18.529397    ( 0.0000,  0.0000,  0.0000)
  59 H      6.194830    6.803329   20.040627    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019822    8.987712   19.690449    ( 0.0000,  0.0000,  0.0000)
  61 H      4.135524    8.958451   18.554616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793638    8.339971   19.720058    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373281    9.195292   18.531109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.700220    5.913773   20.062019    ( 0.0000,  0.0000,  0.0000)
  65 H      4.666171    7.605565   20.062330    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481608    2.484997   19.552063    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038279    4.491269   19.571775    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334413    0.272541   19.555782    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168926    2.308793   20.429518    ( 0.0000,  0.0000,  0.0000)
  70 O      7.482594    6.937919   19.552319    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038726    8.943082   19.571586    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334848    4.725289   19.555330    ( 0.0000,  0.0000,  0.0000)
  73 O      5.166727    6.760613   20.433802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:16  -3.07   +inf  -269.974191    3             
iter:   2  11:18:34  -3.36  -2.62  -269.939205    3             
iter:   3  11:18:52  -4.18  -2.72  -269.867213    3             
iter:   4  11:19:10  -4.65  -3.19  -269.863788    3             
iter:   5  11:19:28  -4.72  -3.33  -269.861319    3             
iter:   6  11:19:46  -5.12  -3.38  -269.860356    3             
iter:   7  11:20:04  -4.68  -3.69  -269.862165    3             
iter:   8  11:20:22  -6.18  -3.59  -269.860934    3             
iter:   9  11:20:40  -5.27  -3.73  -269.859946    3             
iter:  10  11:20:58  -6.44  -4.22  -269.860040    2             
iter:  11  11:21:16  -6.49  -4.42  -269.860107    2             
iter:  12  11:21:34  -6.81  -4.24  -269.860021    2             
iter:  13  11:21:52  -7.65  -4.58  -269.860043    2             

Converged after 13 iterations.

Dipole moment: (46.443822, -16.804995, 0.919553) |e|*Ang

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

Kinetic:       -620.686417
Potential:     +464.964883
External:        +0.000000
XC:            -124.817613
Entropy (-ST):   -0.522460
Local:          +10.940336
--------------------------
Free energy:   -270.121273
Extrapolated:  -269.860043

Fermi level: -1.57179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.84968    0.23538
  0   296     -1.84156    0.23422
  0   297     -1.68085    0.18713
  0   298     -1.28913    0.01398

  1   295     -1.87985    0.23902
  1   296     -1.87144    0.23810
  1   297     -1.80572    0.22802
  1   298     -1.65787    0.17571


No gap

Forces in eV/Ang:
  0 Cu    0.00146   -0.00017    0.03957
  1 Cu    0.00044    0.00137    0.04769
  2 Cu    0.00146    0.00043    0.04658
  3 Cu    0.00216    0.00124    0.04977
  4 Cu    0.00999   -0.00050   -0.01323
  5 Cu    0.01053    0.00181   -0.00937
  6 Cu   -0.00750   -0.00933   -0.00608
  7 Cu   -0.00153   -0.00215    0.00942
  8 Cu    0.00101   -0.00427    0.00030
  9 Cu    0.00308    0.00005    0.01108
 10 Cu    0.00376   -0.00386    0.00873
 11 Cu   -0.00189   -0.00387    0.00984
 12 Cu    0.00096   -0.00886   -0.00467
 13 Cu   -0.00508   -0.00352   -0.00702
 14 Cu   -0.00350   -0.00411   -0.00629
 15 Cu    0.00011   -0.00350   -0.00557
 16 Cu   -0.00114   -0.00021    0.05123
 17 Cu   -0.00125    0.00160    0.04009
 18 Cu    0.00148   -0.00008    0.03953
 19 Cu    0.00049    0.00134    0.04762
 20 Cu   -0.00751   -0.00933   -0.00627
 21 Cu   -0.00150   -0.00217    0.00927
 22 Cu   -0.00712    0.00692   -0.01567
 23 Cu    0.00346   -0.00417    0.00866
 24 Cu   -0.00191   -0.00338    0.00970
 25 Cu   -0.00757   -0.00380    0.00626
 26 Cu   -0.00357   -0.00028    0.00992
 27 Cu   -0.00086   -0.00048   -0.01631
 28 Cu    0.00115   -0.00877   -0.00592
 29 Cu   -0.00456   -0.00371   -0.00522
 30 Cu   -0.00111   -0.00037    0.05127
 31 Cu   -0.00126    0.00159    0.04007
 32 Cu   -0.00709    0.00697   -0.01559
 33 Cu   -0.00332    0.00177   -0.03066
 34 Cu   -0.00753   -0.00343    0.00722
 35 Cu   -0.00367   -0.00073    0.01049
 36 Cu   -0.00396   -0.00863   -0.00885
 37 Cu    0.00012   -0.00096   -0.01920
 38 Cu    0.00147    0.00059    0.04660
 39 Cu    0.00210    0.00124    0.04975
 40 Cu   -0.00328    0.00180   -0.03080
 41 Cu    0.00996   -0.00050   -0.01344
 42 Cu    0.01053    0.00181   -0.00936
 43 Cu    0.00136   -0.00453    0.00004
 44 Cu    0.00300    0.00005    0.01084
 45 Cu   -0.00428   -0.00309   -0.00650
 46 Cu    0.00045   -0.00262   -0.00724
 47 Cu   -0.00327   -0.00720   -0.00619
 48 H     0.02793   -0.05630   -0.02368
 49 H    -0.01987    0.01283   -0.06180
 50 H    -0.00570   -0.05321   -0.04007
 51 H     0.08005   -0.01902   -0.01165
 52 H     0.06757   -0.03380   -0.10385
 53 H     0.01995    0.02222   -0.04300
 54 H    -0.01918    0.01507    0.03820
 55 H     0.04142   -0.05270   -0.03049
 56 H    -0.00568   -0.01327   -0.00073
 57 H     0.01675   -0.04115   -0.01997
 58 H    -0.01808    0.01586   -0.03675
 59 H    -0.11659   -0.05355    0.02638
 60 H     0.09273   -0.02690   -0.01254
 61 H     0.06951   -0.03340   -0.11295
 62 H    -0.01617   -0.03678   -0.02970
 63 H    -0.02176    0.01268    0.05856
 64 H     0.05550    0.02357    0.00664
 65 H     0.01085   -0.08594    0.03294
 66 O     0.03195    0.06635    0.06112
 67 O    -0.10130    0.02045    0.04919
 68 O     0.06318    0.05361   -0.02171
 69 O    -0.13902    0.06247    0.13173
 70 O    -0.00288    0.02707    0.03326
 71 O    -0.12079    0.03566    0.05882
 72 O     0.01000   -0.01362    0.01230
 73 O    -0.02161    0.05953   -0.02296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164472    1.480196   14.195624    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448382    3.701004   14.194952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734462    1.482156   14.203930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021319    3.701919   14.204903    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299536    4.437373   16.336735    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019584    2.215594   16.331779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730285    4.442463   16.301576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444237    2.212952   16.322220    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734442    5.934059   14.203917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021317    8.153925   14.204914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302384    5.925859   14.205853    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584919    8.157814   14.196086    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588238    6.668476   16.303672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299565    8.889279   16.336620    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019613    6.667516   16.331816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302362    1.473934   14.205877    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584918    3.705837   14.196079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159676    4.440918   16.293698    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588319    2.216481   16.303530    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164467    5.932110   14.195634    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448383    8.152981   14.194938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730225    8.894445   16.301565    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444272    6.664958   16.321924    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159714    8.892925   16.293965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339455    1.636410   19.666792    ( 0.0000,  0.0000,  0.0000)
  49 H      7.378791    2.543447   18.531496    ( 0.0000,  0.0000,  0.0000)
  50 H      6.183312    2.345365   20.047135    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024239    4.532517   19.684650    ( 0.0000,  0.0000,  0.0000)
  52 H      4.149398    4.499212   18.551639    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800984    3.886705   19.713894    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377089    4.748646   18.527404    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697464    1.458863   20.059286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654082    3.154621   20.060984    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338705    6.089284   19.666302    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379276    6.995558   18.532576    ( 0.0000,  0.0000,  0.0000)
  59 H      6.178195    6.797302   20.049996    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025122    8.984123   19.684504    ( 0.0000,  0.0000,  0.0000)
  61 H      4.149638    8.951743   18.550939    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799035    8.335635   19.714565    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376951    9.200881   18.528642    ( 0.0000,  0.0000,  0.0000)
  64 H      4.699032    5.915121   20.061253    ( 0.0000,  0.0000,  0.0000)
  65 H      4.655850    7.602607   20.062707    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480968    2.486452   19.555369    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042242    4.487906   19.567667    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340873    0.274293   19.550366    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154263    2.307885   20.439880    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479227    6.935680   19.553564    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041223    8.940909   19.568317    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337394    4.722394   19.552261    ( 0.0000,  0.0000,  0.0000)
  73 O      5.162219    6.759340   20.430857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:24  -3.44   +inf  -269.876795    3             
iter:   2  11:22:42  -4.51  -3.21  -269.873689    3             
iter:   3  11:23:00  -5.02  -3.24  -269.870931    3             
iter:   4  11:23:18  -4.27  -3.33  -269.865392    3             
iter:   5  11:23:36  -5.42  -3.53  -269.864307    3             
iter:   6  11:23:54  -5.16  -3.70  -269.863829    3             
iter:   7  11:24:13  -5.65  -3.84  -269.863577    3             
iter:   8  11:24:31  -5.56  -3.93  -269.863457    2             
iter:   9  11:24:49  -5.96  -4.13  -269.863443    3             
iter:  10  11:25:07  -6.53  -4.27  -269.863513    2             
iter:  11  11:25:25  -6.43  -4.40  -269.863442    2             
iter:  12  11:25:43  -7.00  -4.52  -269.863467    2             
iter:  13  11:26:01  -7.13  -4.66  -269.863443    2             
iter:  14  11:26:19  -7.17  -4.67  -269.863451    2             
iter:  15  11:26:38  -7.61  -4.83  -269.863435    2             

Converged after 15 iterations.

Dipole moment: (46.480951, -16.197559, 0.916525) |e|*Ang

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

Kinetic:       -620.505962
Potential:     +464.764961
External:        +0.000000
XC:            -124.797505
Entropy (-ST):   -0.522464
Local:          +10.936303
--------------------------
Free energy:   -270.124667
Extrapolated:  -269.863435

Fermi level: -1.57404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85196    0.23539
  0   296     -1.84348    0.23417
  0   297     -1.68295    0.18705
  0   298     -1.29160    0.01400

  1   295     -1.88233    0.23905
  1   296     -1.87378    0.23811
  1   297     -1.80792    0.22801
  1   298     -1.66042    0.17587


No gap

Forces in eV/Ang:
  0 Cu    0.00155   -0.00040    0.03805
  1 Cu    0.00068    0.00123    0.04604
  2 Cu    0.00135    0.00043    0.04495
  3 Cu    0.00219    0.00130    0.04813
  4 Cu    0.00968   -0.00140   -0.01425
  5 Cu    0.01047    0.00182   -0.01022
  6 Cu   -0.00726   -0.01021   -0.00614
  7 Cu   -0.00159   -0.00296    0.00895
  8 Cu    0.00245   -0.00267    0.00102
  9 Cu   -0.00023   -0.00294    0.00946
 10 Cu    0.00072   -0.00223    0.00601
 11 Cu   -0.00090   -0.00467    0.00817
 12 Cu    0.00363   -0.00675   -0.00506
 13 Cu   -0.00199   -0.00485   -0.00691
 14 Cu   -0.00390   -0.00574   -0.01138
 15 Cu   -0.00145   -0.00378   -0.00716
 16 Cu   -0.00101   -0.00022    0.04947
 17 Cu   -0.00141    0.00157    0.03853
 18 Cu    0.00144    0.00005    0.03807
 19 Cu    0.00052    0.00131    0.04597
 20 Cu   -0.00723   -0.01037   -0.00619
 21 Cu   -0.00157   -0.00286    0.00887
 22 Cu   -0.00745    0.00632   -0.01585
 23 Cu    0.00076   -0.00231    0.00405
 24 Cu   -0.00105   -0.00425    0.00688
 25 Cu   -0.00587   -0.00261    0.00480
 26 Cu   -0.00142   -0.00036    0.00674
 27 Cu   -0.00008   -0.00506   -0.02187
 28 Cu    0.00329   -0.00271   -0.00474
 29 Cu   -0.00244   -0.00381   -0.00359
 30 Cu   -0.00107   -0.00047    0.04961
 31 Cu   -0.00153    0.00157    0.03865
 32 Cu   -0.00741    0.00612   -0.01568
 33 Cu   -0.00360    0.00209   -0.03029
 34 Cu   -0.00584   -0.00225    0.00615
 35 Cu   -0.00181   -0.00091    0.00679
 36 Cu   -0.00629   -0.00534   -0.00373
 37 Cu   -0.00135   -0.00507   -0.01767
 38 Cu    0.00140    0.00081    0.04508
 39 Cu    0.00224    0.00121    0.04821
 40 Cu   -0.00366    0.00201   -0.03021
 41 Cu    0.00971   -0.00153   -0.01420
 42 Cu    0.01048    0.00193   -0.01022
 43 Cu    0.00242   -0.00262   -0.00052
 44 Cu   -0.00047   -0.00251    0.00912
 45 Cu   -0.00272   -0.00257   -0.00927
 46 Cu   -0.00203   -0.00396   -0.00607
 47 Cu   -0.00729   -0.00280   -0.00914
 48 H    -0.03644    0.03914   -0.01732
 49 H    -0.02237    0.00730    0.02609
 50 H    -0.15883    0.00025    0.05571
 51 H     0.05429   -0.02027   -0.03968
 52 H     0.04041   -0.02895   -0.12239
 53 H    -0.09320   -0.13881   -0.01097
 54 H    -0.02513   -0.00435    0.07312
 55 H     0.02581    0.04541    0.03829
 56 H     0.05953   -0.12468    0.05399
 57 H    -0.00958   -0.00790   -0.01765
 58 H    -0.03097    0.00324   -0.04513
 59 H     0.06109   -0.00678   -0.07248
 60 H    -0.01041   -0.00322   -0.03459
 61 H     0.03243   -0.03167   -0.07882
 62 H     0.06875    0.11538   -0.06370
 63 H    -0.01265    0.00713   -0.02901
 64 H     0.00166   -0.10585   -0.03668
 65 H     0.04631   -0.01853    0.00348
 66 O     0.03443   -0.05364   -0.02651
 67 O    -0.07567    0.03645    0.09122
 68 O    -0.07558   -0.11366    0.10960
 69 O     0.05378    0.05520   -0.13145
 70 O     0.09729    0.03359    0.04652
 71 O     0.01570   -0.01524    0.03921
 72 O     0.13951    0.17685   -0.05047
 73 O    -0.21030    0.10484    0.15098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164048    1.479062   14.195123    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449059    3.700347   14.195326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734899    1.480608   14.205164    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020786    3.700240   14.206262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298271    4.433999   16.337232    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018390    2.213524   16.331812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729921    4.440176   16.301639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443773    2.210842   16.319977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734841    5.932456   14.204999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020771    8.152345   14.206183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301340    5.924112   14.207277    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583819    8.156551   14.197065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587455    6.666826   16.302419    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298307    8.886189   16.336952    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018458    6.665495   16.332333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301316    1.472253   14.207487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583782    3.704485   14.197101    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158573    4.437861   16.289470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587582    2.214763   16.302239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164077    5.930941   14.195020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449037    8.152357   14.195262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729840    8.892507   16.301731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443819    6.662955   16.319501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158627    8.890233   16.289700    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340219    1.636301   19.656764    ( 0.0000,  0.0000,  0.0000)
  49 H      7.373798    2.557963   18.539767    ( 0.0000,  0.0000,  0.0000)
  50 H      6.160018    2.337784   20.057833    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026396    4.524901   19.670954    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173560    4.486481   18.540824    ( 0.0000,  0.0000,  0.0000)
  53 H      0.811102    3.874801   19.700216    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384506    4.753344   18.524183    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694606    1.455423   20.057797    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639448    3.152098   20.061103    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339499    6.088514   19.656466    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373834    7.010073   18.538754    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156361    6.789150   20.059918    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024191    8.976682   19.670960    ( 0.0000,  0.0000,  0.0000)
  61 H      4.173511    8.938796   18.541895    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816574    8.335420   19.698535    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384908    9.206046   18.520482    ( 0.0000,  0.0000,  0.0000)
  64 H      4.696292    5.910461   20.059218    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642528    7.598437   20.063531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480935    2.488672   19.556868    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044010    4.485528   19.564091    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347621    0.267755   19.547352    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137406    2.307804   20.445882    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479796    6.938364   19.557322    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047122    8.936531   19.562503    ( 0.0000,  0.0000,  0.0000)
  72 O      1.353417    4.729318   19.541708    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141184    6.762326   20.437224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:09  -2.98   +inf  -269.874090    3             
iter:   2  11:27:27  -4.26  -3.12  -269.870262    3             
iter:   3  11:27:45  -4.05  -3.20  -269.866131    3             
iter:   4  11:28:03  -4.70  -3.21  -269.863823    3             
iter:   5  11:28:21  -4.99  -3.32  -269.861575    3             
iter:   6  11:28:39  -4.88  -3.47  -269.860904    3             
iter:   7  11:28:57  -5.25  -3.67  -269.860562    3             
iter:   8  11:29:16  -5.98  -3.68  -269.860232    2             
iter:   9  11:29:34  -5.36  -3.82  -269.860285    3             
iter:  10  11:29:52  -6.47  -4.10  -269.860151    2             
iter:  11  11:30:10  -6.28  -4.27  -269.860123    2             
iter:  12  11:30:28  -6.62  -4.38  -269.860160    2             
iter:  13  11:30:46  -6.68  -4.49  -269.860144    2             
iter:  14  11:31:04  -7.88  -4.57  -269.860126    2             

Converged after 14 iterations.

Dipole moment: (46.575510, -15.242445, 0.911139) |e|*Ang

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

Kinetic:       -621.009782
Potential:     +465.120170
External:        +0.000000
XC:            -124.648386
Entropy (-ST):   -0.522390
Local:          +10.939067
--------------------------
Free energy:   -270.121321
Extrapolated:  -269.860126

Fermi level: -1.57726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85516    0.23538
  0   296     -1.84565    0.23402
  0   297     -1.68542    0.18670
  0   298     -1.29593    0.01415

  1   295     -1.88601    0.23909
  1   296     -1.87683    0.23810
  1   297     -1.81130    0.22804
  1   298     -1.66474    0.17644


No gap

Forces in eV/Ang:
  0 Cu    0.00090   -0.00019    0.03987
  1 Cu    0.00067    0.00126    0.04769
  2 Cu    0.00142    0.00067    0.04648
  3 Cu    0.00190    0.00105    0.04953
  4 Cu    0.00975   -0.00309   -0.01186
  5 Cu    0.01135    0.00159   -0.00925
  6 Cu   -0.00768   -0.01191   -0.00269
  7 Cu   -0.00146   -0.00433    0.01216
  8 Cu    0.00310   -0.00014   -0.00363
  9 Cu   -0.00386   -0.00650    0.00102
 10 Cu   -0.00426   -0.00040   -0.00499
 11 Cu    0.00049   -0.00348   -0.00314
 12 Cu    0.00188    0.00002    0.00274
 13 Cu    0.00009   -0.00300    0.00682
 14 Cu   -0.00207   -0.00435    0.00209
 15 Cu   -0.00411   -0.00258   -0.00007
 16 Cu   -0.00071   -0.00026    0.05137
 17 Cu   -0.00131    0.00159    0.04048
 18 Cu    0.00117    0.00003    0.03995
 19 Cu    0.00062    0.00111    0.04791
 20 Cu   -0.00769   -0.01183   -0.00249
 21 Cu   -0.00156   -0.00435    0.01240
 22 Cu   -0.00892    0.00497   -0.01320
 23 Cu   -0.00248   -0.00031   -0.00422
 24 Cu    0.00006   -0.00507   -0.00212
 25 Cu   -0.00246   -0.00106   -0.00247
 26 Cu    0.00019   -0.00168   -0.00681
 27 Cu    0.00099   -0.01136   -0.01429
 28 Cu    0.00164    0.00146    0.00548
 29 Cu   -0.00172   -0.00524    0.00189
 30 Cu   -0.00047   -0.00038    0.05105
 31 Cu   -0.00124    0.00140    0.04031
 32 Cu   -0.00915    0.00493   -0.01324
 33 Cu   -0.00398    0.00295   -0.02788
 34 Cu   -0.00155   -0.00093   -0.00521
 35 Cu   -0.00028   -0.00140   -0.00595
 36 Cu   -0.00515    0.00118    0.00231
 37 Cu   -0.00055   -0.00887   -0.00831
 38 Cu    0.00140    0.00078    0.04604
 39 Cu    0.00203    0.00127    0.04953
 40 Cu   -0.00406    0.00276   -0.02782
 41 Cu    0.00983   -0.00309   -0.01196
 42 Cu    0.01121    0.00151   -0.00961
 43 Cu    0.00220   -0.00001   -0.00178
 44 Cu   -0.00394   -0.00535   -0.00037
 45 Cu   -0.00257   -0.00583   -0.00269
 46 Cu   -0.00367   -0.00507    0.00249
 47 Cu   -0.00425    0.00197    0.01389
 48 H    -0.07497    0.09464   -0.00968
 49 H    -0.04096   -0.00147   -0.10884
 50 H    -0.16141    0.07628    0.07908
 51 H    -0.02753    0.02099   -0.07256
 52 H    -0.04922   -0.01501    0.14951
 53 H     0.20738    0.37164   -0.06965
 54 H     0.01149    0.03531   -0.16369
 55 H    -0.06006   -0.00491    0.03614
 56 H     0.03711   -0.02692    0.01755
 57 H    -0.04212    0.06558   -0.01667
 58 H    -0.03326   -0.01160   -0.03163
 59 H     0.04314    0.09431   -0.03065
 60 H     0.15887    0.00687   -0.08542
 61 H    -0.03141   -0.01923    0.07375
 62 H    -0.19513   -0.27342    0.05296
 63 H    -0.01285    0.00206    0.12339
 64 H    -0.09496   -0.08517   -0.01000
 65 H    -0.05709    0.18232   -0.09571
 66 O     0.11947   -0.09781    0.09537
 67 O     0.13649   -0.02309   -0.15057
 68 O     0.17247    0.30545   -0.15744
 69 O     0.20815   -0.05552   -0.14272
 70 O     0.08032   -0.05115    0.02482
 71 O    -0.10797    0.00616   -0.05420
 72 O    -0.27670   -0.40883    0.26212
 73 O     0.10632   -0.22558    0.15747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164300    1.479737   14.195421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448656    3.700738   14.195104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734639    1.481530   14.204429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021103    3.701240   14.205453    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299024    4.436007   16.336936    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019101    2.214756   16.331792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730138    4.441537   16.301601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444050    2.212098   16.321312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734603    5.933411   14.204355    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021096    8.153286   14.205427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301961    5.925152   14.206429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584474    8.157303   14.196482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587921    6.667808   16.303165    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299056    8.888029   16.336754    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019146    6.666698   16.332025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301938    1.473254   14.206528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584458    3.705290   14.196493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159230    4.439681   16.291987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588021    2.215786   16.303008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164309    5.931637   14.195386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448648    8.152729   14.195069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730069    8.893661   16.301632    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444088    6.664147   16.320943    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159274    8.891835   16.292239    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339765    1.636366   19.662734    ( 0.0000,  0.0000,  0.0000)
  49 H      7.376770    2.549321   18.534843    ( 0.0000,  0.0000,  0.0000)
  50 H      6.173885    2.342297   20.051465    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025112    4.529435   19.679107    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159177    4.494060   18.547262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805079    3.881887   19.708358    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380091    4.750547   18.526100    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696307    1.457471   20.058684    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648159    3.153600   20.061032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339026    6.088972   19.662321    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377074    7.001432   18.535076    ( 0.0000,  0.0000,  0.0000)
  59 H      6.169358    6.794002   20.054011    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024746    8.981112   19.679022    ( 0.0000,  0.0000,  0.0000)
  61 H      4.159300    8.946504   18.547279    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806133    8.335548   19.708077    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380171    9.202971   18.525339    ( 0.0000,  0.0000,  0.0000)
  64 H      4.697923    5.913235   20.060429    ( 0.0000,  0.0000,  0.0000)
  65 H      4.650459    7.600919   20.063040    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480955    2.487351   19.555976    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042958    4.486944   19.566220    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343604    0.271647   19.549146    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147441    2.307852   20.442309    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479457    6.936766   19.555085    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043611    8.939137   19.565964    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343879    4.725196   19.547990    ( 0.0000,  0.0000,  0.0000)
  73 O      5.153706    6.760548   20.433434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:35  -3.45   +inf  -269.873156    3             
iter:   2  11:31:54  -4.71  -3.30  -269.871242    3             
iter:   3  11:32:12  -4.66  -3.42  -269.869113    3             
iter:   4  11:32:30  -5.03  -3.50  -269.867820    3             
iter:   5  11:32:48  -5.38  -3.69  -269.867781    2             
iter:   6  11:33:06  -5.37  -3.64  -269.867538    2             
iter:   7  11:33:24  -5.48  -3.84  -269.867812    3             
iter:   8  11:33:42  -6.45  -3.88  -269.867587    2             
iter:   9  11:34:00  -5.71  -3.99  -269.867241    2             
iter:  10  11:34:18  -6.86  -4.36  -269.867270    2             
iter:  11  11:34:37  -7.23  -4.52  -269.867249    2             
iter:  12  11:34:55  -7.38  -4.62  -269.867253    2             
iter:  13  11:35:13  -7.40  -4.75  -269.867244    2             

Converged after 13 iterations.

Dipole moment: (46.520127, -15.817104, 0.915128) |e|*Ang

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

Kinetic:       -620.708022
Potential:     +464.900138
External:        +0.000000
XC:            -124.735867
Entropy (-ST):   -0.522463
Local:          +10.937739
--------------------------
Free energy:   -270.128475
Extrapolated:  -269.867244

Fermi level: -1.57540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85342    0.23540
  0   296     -1.84444    0.23412
  0   297     -1.68403    0.18692
  0   298     -1.29332    0.01405

  1   295     -1.88384    0.23906
  1   296     -1.87513    0.23811
  1   297     -1.80911    0.22798
  1   298     -1.66219    0.17608


No gap

Forces in eV/Ang:
  0 Cu    0.00101   -0.00021    0.03610
  1 Cu    0.00045    0.00134    0.04415
  2 Cu    0.00159    0.00060    0.04281
  3 Cu    0.00205    0.00126    0.04606
  4 Cu    0.00969   -0.00216   -0.01395
  5 Cu    0.01103    0.00189   -0.01071
  6 Cu   -0.00764   -0.01101   -0.00544
  7 Cu   -0.00175   -0.00336    0.00982
  8 Cu    0.00294   -0.00185   -0.00074
  9 Cu   -0.00159   -0.00408    0.00573
 10 Cu   -0.00114   -0.00169    0.00093
 11 Cu   -0.00062   -0.00405    0.00250
 12 Cu    0.00286   -0.00101   -0.00104
 13 Cu   -0.00260   -0.00488   -0.00121
 14 Cu   -0.00262   -0.00340   -0.00742
 15 Cu   -0.00245   -0.00524   -0.00348
 16 Cu   -0.00087   -0.00035    0.04756
 17 Cu   -0.00115    0.00156    0.03654
 18 Cu    0.00112   -0.00011    0.03623
 19 Cu    0.00038    0.00117    0.04409
 20 Cu   -0.00763   -0.01093   -0.00527
 21 Cu   -0.00180   -0.00356    0.00978
 22 Cu   -0.00798    0.00567   -0.01568
 23 Cu   -0.00061   -0.00102    0.00126
 24 Cu   -0.00082   -0.00484    0.00354
 25 Cu   -0.00482   -0.00152    0.00192
 26 Cu   -0.00079   -0.00101    0.00199
 27 Cu   -0.00025   -0.00798   -0.02120
 28 Cu    0.00305   -0.00223   -0.00277
 29 Cu   -0.00207   -0.00559   -0.00345
 30 Cu   -0.00076   -0.00037    0.04756
 31 Cu   -0.00116    0.00158    0.03664
 32 Cu   -0.00812    0.00583   -0.01550
 33 Cu   -0.00354    0.00235   -0.03042
 34 Cu   -0.00448   -0.00207    0.00053
 35 Cu   -0.00100   -0.00077    0.00114
 36 Cu   -0.00589   -0.00096   -0.00207
 37 Cu    0.00035   -0.00734   -0.01530
 38 Cu    0.00159    0.00062    0.04273
 39 Cu    0.00211    0.00122    0.04606
 40 Cu   -0.00358    0.00228   -0.03026
 41 Cu    0.00971   -0.00213   -0.01384
 42 Cu    0.01095    0.00168   -0.01077
 43 Cu    0.00275   -0.00128   -0.00028
 44 Cu   -0.00160   -0.00402    0.00622
 45 Cu   -0.00367   -0.00385   -0.00782
 46 Cu   -0.00214   -0.00419   -0.00561
 47 Cu   -0.00508   -0.00063   -0.00088
 48 H    -0.05142    0.06255   -0.01283
 49 H    -0.02808    0.00081   -0.02831
 50 H    -0.16132    0.03183    0.06494
 51 H     0.01858   -0.00323   -0.04933
 52 H     0.00124   -0.02295   -0.01073
 53 H     0.03179    0.07444   -0.03515
 54 H    -0.01010    0.01094   -0.01863
 55 H    -0.00784    0.02506    0.03748
 56 H     0.05161   -0.08309    0.03809
 57 H    -0.02118    0.02307   -0.01622
 58 H    -0.03011   -0.00509   -0.04067
 59 H     0.05565    0.03528   -0.05653
 60 H     0.05648    0.00099   -0.05203
 61 H     0.00336   -0.02515   -0.01637
 62 H    -0.03748   -0.03679   -0.01337
 63 H    -0.01410    0.00282    0.03335
 64 H    -0.03742   -0.09886   -0.02574
 65 H     0.00566    0.06482   -0.03680
 66 O     0.07907   -0.06128    0.00815
 67 O     0.01751   -0.00289    0.00545
 68 O     0.02367    0.03221    0.00810
 69 O     0.13990    0.00732   -0.14255
 70 O     0.09722    0.00293    0.02873
 71 O    -0.02084   -0.01271    0.00800
 72 O    -0.01694   -0.05493    0.06892
 73 O    -0.06782   -0.02755    0.15177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164235    1.478552   14.195066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449121    3.699717   14.196092    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734962    1.480015   14.205753    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020603    3.699334   14.207019    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298227    4.432913   16.337636    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017780    2.212404   16.332075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729485    4.439164   16.300874    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443414    2.209678   16.319289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734945    5.931918   14.205626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020566    8.151378   14.207051    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300528    5.923415   14.208059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583382    8.156076   14.197634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587173    6.665602   16.300289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298294    8.884958   16.337107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017932    6.664288   16.332436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300539    1.471513   14.208157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583321    3.704017   14.197599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157703    4.436822   16.287964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587415    2.213583   16.300584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164259    5.930479   14.195008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449096    8.151732   14.196072    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729252    8.891483   16.300903    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443511    6.661947   16.318496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157879    8.889284   16.288451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338756    1.640784   19.652871    ( 0.0000,  0.0000,  0.0000)
  49 H      7.369645    2.562998   18.538272    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139049    2.339439   20.067073    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023648    4.521857   19.661381    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180606    4.480449   18.537292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821518    3.880652   19.690910    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387507    4.754358   18.520279    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692503    1.456381   20.061399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638392    3.146512   20.063959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340347    6.090098   19.652324    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369534    7.014660   18.537195    ( 0.0000,  0.0000,  0.0000)
  59 H      6.152048    6.791180   20.060010    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026152    8.973609   19.661027    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180905    8.932530   18.537141    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817806    8.326600   19.692161    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387318    9.206052   18.523061    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691803    5.902494   20.058188    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637476    7.604585   20.060278    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485876    2.488442   19.560722    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048109    4.483853   19.562034    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356748    0.272042   19.541841    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145429    2.305586   20.436565    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485080    6.942319   19.562105    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046127    8.934688   19.561393    ( 0.0000,  0.0000,  0.0000)
  72 O      1.355549    4.721138   19.544266    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133992    6.756133   20.450475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:35:44  -2.89   +inf  -269.898890    3             
iter:   2  11:36:02  -4.15  -2.98  -269.887610    3             
iter:   3  11:36:20  -3.81  -3.09  -269.887755    3             
iter:   4  11:36:38  -4.10  -2.91  -269.865980    3             
iter:   5  11:36:57  -4.81  -3.20  -269.862483    3             
iter:   6  11:37:15  -4.49  -3.38  -269.861142    3             
iter:   7  11:37:33  -4.92  -3.54  -269.860584    3             
iter:   8  11:37:51  -5.72  -3.52  -269.859871    2             
iter:   9  11:38:09  -5.15  -3.64  -269.859463    3             
iter:  10  11:38:27  -6.14  -4.09  -269.859520    2             
iter:  11  11:38:45  -6.12  -4.07  -269.859356    2             
iter:  12  11:39:03  -6.09  -4.21  -269.859509    2             
iter:  13  11:39:21  -6.49  -4.34  -269.859356    3             
iter:  14  11:39:39  -6.84  -4.41  -269.859357    2             
iter:  15  11:39:58  -7.69  -4.68  -269.859343    2             

Converged after 15 iterations.

Dipole moment: (46.633092, -14.732247, 0.904612) |e|*Ang

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

Kinetic:       -620.932188
Potential:     +465.009040
External:        +0.000000
XC:            -124.616313
Entropy (-ST):   -0.522552
Local:          +10.941394
--------------------------
Free energy:   -270.120619
Extrapolated:  -269.859343

Fermi level: -1.58304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86094    0.23538
  0   296     -1.85090    0.23394
  0   297     -1.69074    0.18648
  0   298     -1.30197    0.01419

  1   295     -1.89204    0.23912
  1   296     -1.88233    0.23806
  1   297     -1.81653    0.22793
  1   298     -1.67094    0.17665


No gap

Forces in eV/Ang:
  0 Cu    0.00104    0.00034    0.03842
  1 Cu    0.00048    0.00105    0.04649
  2 Cu    0.00148    0.00101    0.04466
  3 Cu    0.00207    0.00111    0.04813
  4 Cu    0.00967   -0.00366   -0.01036
  5 Cu    0.01186    0.00101   -0.00833
  6 Cu   -0.00807   -0.01269   -0.00122
  7 Cu   -0.00174   -0.00488    0.01357
  8 Cu    0.00076   -0.00060   -0.00751
  9 Cu   -0.00498   -0.00529   -0.00953
 10 Cu   -0.00452   -0.00125   -0.01353
 11 Cu    0.00105   -0.00176   -0.01028
 12 Cu   -0.00128    0.00280    0.00208
 13 Cu    0.00173   -0.00350    0.00792
 14 Cu   -0.00075   -0.00238    0.00445
 15 Cu   -0.00378   -0.00203   -0.00126
 16 Cu   -0.00055   -0.00051    0.04979
 17 Cu   -0.00125    0.00147    0.03874
 18 Cu    0.00089   -0.00042    0.03836
 19 Cu    0.00074    0.00119    0.04635
 20 Cu   -0.00808   -0.01229   -0.00122
 21 Cu   -0.00169   -0.00541    0.01309
 22 Cu   -0.00979    0.00433   -0.01213
 23 Cu   -0.00362   -0.00114   -0.00936
 24 Cu    0.00121   -0.00402   -0.00871
 25 Cu    0.00071   -0.00164   -0.00849
 26 Cu   -0.00013   -0.00268   -0.01321
 27 Cu   -0.00086   -0.00854    0.00109
 28 Cu   -0.00160   -0.00331    0.00364
 29 Cu    0.00079   -0.00313   -0.00073
 30 Cu   -0.00065   -0.00009    0.04985
 31 Cu   -0.00119    0.00149    0.03871
 32 Cu   -0.00974    0.00495   -0.01181
 33 Cu   -0.00397    0.00296   -0.02636
 34 Cu    0.00074   -0.00245   -0.01168
 35 Cu   -0.00007   -0.00067   -0.01428
 36 Cu   -0.00193    0.00698    0.01088
 37 Cu   -0.00321   -0.00868   -0.00634
 38 Cu    0.00152    0.00051    0.04482
 39 Cu    0.00185    0.00108    0.04792
 40 Cu   -0.00395    0.00336   -0.02678
 41 Cu    0.00968   -0.00329   -0.01063
 42 Cu    0.01187    0.00050   -0.00876
 43 Cu   -0.00014   -0.00063   -0.00687
 44 Cu   -0.00504   -0.00604   -0.00812
 45 Cu    0.00182   -0.00943    0.00380
 46 Cu   -0.00536   -0.00537   -0.00023
 47 Cu   -0.00456   -0.00440    0.00120
 48 H     0.04099   -0.04308    0.00750
 49 H     0.00909   -0.03579    0.14611
 50 H     0.38453    0.05186   -0.15055
 51 H     0.13445    0.01775   -0.05795
 52 H    -0.04635   -0.00847    0.19532
 53 H    -0.12981   -0.17064    0.07014
 54 H     0.00654    0.03323    0.03875
 55 H    -0.04625   -0.13770   -0.03307
 56 H     0.02646    0.11044   -0.04044
 57 H    -0.03379    0.04431    0.02011
 58 H     0.00293   -0.02444    0.15765
 59 H    -0.11959    0.04046    0.10719
 60 H    -0.00933    0.01225   -0.05201
 61 H    -0.05337   -0.00341    0.18705
 62 H     0.07516    0.16097    0.00766
 63 H     0.01029    0.04257   -0.10789
 64 H    -0.03575    0.03962    0.05603
 65 H     0.05768   -0.10211    0.06531
 66 O    -0.01797    0.11258   -0.20221
 67 O    -0.06363   -0.06077   -0.18677
 68 O    -0.14583   -0.20547    0.14518
 69 O    -0.45728   -0.03760    0.25903
 70 O     0.00287   -0.02538   -0.23057
 71 O     0.11061    0.01120   -0.18600
 72 O     0.06081    0.15909   -0.08808
 73 O     0.12543    0.02766   -0.24087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164277    1.479320   14.195296    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448820    3.700379   14.195452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734753    1.480996   14.204895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020927    3.700569   14.206004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298743    4.434918   16.337183    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018636    2.213928   16.331892    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729908    4.440702   16.301345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443826    2.211246   16.320600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734723    5.932885   14.204802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020909    8.152614   14.205999    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301457    5.924541   14.207003    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584089    8.156871   14.196888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587658    6.667032   16.302152    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298788    8.886948   16.336878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018718    6.665850   16.332170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301446    1.472641   14.207102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584058    3.704842   14.196882    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158692    4.438674   16.290570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587807    2.215010   16.302154    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164291    5.931229   14.195253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448805    8.152378   14.195422    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729781    8.892894   16.301375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443885    6.663373   16.320082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158783    8.890937   16.290905    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339409    1.637922   19.659261    ( 0.0000,  0.0000,  0.0000)
  49 H      7.374262    2.554136   18.536050    ( 0.0000,  0.0000,  0.0000)
  50 H      6.161620    2.341291   20.056960    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024597    4.526767   19.672866    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166721    4.489268   18.543752    ( 0.0000,  0.0000,  0.0000)
  53 H      0.810867    3.881452   19.702215    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382702    4.751889   18.524051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694968    1.457087   20.059639    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644720    3.151105   20.062063    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339491    6.089369   19.658802    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374419    7.006089   18.535822    ( 0.0000,  0.0000,  0.0000)
  59 H      6.163264    6.793009   20.056123    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025241    8.978470   19.672687    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166906    8.941584   18.543710    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810243    8.332397   19.702474    ( 0.0000,  0.0000,  0.0000)
  63 H      1.382687    9.204056   18.524537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.695768    5.909454   20.059640    ( 0.0000,  0.0000,  0.0000)
  65 H      4.645888    7.602210   20.062068    ( 0.0000,  0.0000,  0.0000)
  66 O      7.482687    2.487735   19.557647    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044771    4.485856   19.564746    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348231    0.271786   19.546574    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146732    2.307054   20.440287    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481437    6.938721   19.557557    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044497    8.937571   19.564355    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347988    4.723767   19.546679    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146765    6.758994   20.439434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:29  -3.26   +inf  -269.891482    3             
iter:   2  11:40:47  -4.41  -3.13  -269.885670    3             
iter:   3  11:41:05  -4.61  -3.18  -269.884594    3             
iter:   4  11:41:23  -4.08  -3.17  -269.874306    3             
iter:   5  11:41:41  -5.18  -3.34  -269.871642    3             
iter:   6  11:42:00  -4.89  -3.56  -269.871111    3             
iter:   7  11:42:18  -5.39  -3.73  -269.871480    2             
iter:   8  11:42:36  -5.64  -3.70  -269.870983    2             
iter:   9  11:42:54  -5.69  -3.89  -269.870505    3             
iter:  10  11:43:12  -6.91  -4.27  -269.870481    2             
iter:  11  11:43:30  -6.47  -4.33  -269.870464    2             
iter:  12  11:43:48  -6.54  -4.41  -269.870503    2             
iter:  13  11:44:06  -7.18  -4.41  -269.870456    2             
iter:  14  11:44:24  -7.70  -4.56  -269.870453    2             

Converged after 14 iterations.

Dipole moment: (46.563312, -15.437066, 0.911620) |e|*Ang

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

Kinetic:       -620.864281
Potential:     +465.000381
External:        +0.000000
XC:            -124.684005
Entropy (-ST):   -0.522501
Local:          +10.938702
--------------------------
Free energy:   -270.131704
Extrapolated:  -269.870453

Fermi level: -1.57755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85550    0.23539
  0   296     -1.84619    0.23406
  0   297     -1.68587    0.18678
  0   298     -1.29576    0.01409

  1   295     -1.88610    0.23907
  1   296     -1.87714    0.23810
  1   297     -1.81138    0.22800
  1   298     -1.66470    0.17626


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00010    0.03805
  1 Cu    0.00051    0.00118    0.04613
  2 Cu    0.00153    0.00066    0.04454
  3 Cu    0.00208    0.00117    0.04783
  4 Cu    0.00974   -0.00258   -0.01210
  5 Cu    0.01130    0.00136   -0.00921
  6 Cu   -0.00773   -0.01150   -0.00324
  7 Cu   -0.00162   -0.00407    0.01169
  8 Cu    0.00220   -0.00130   -0.00104
  9 Cu   -0.00265   -0.00518    0.00236
 10 Cu   -0.00241   -0.00133   -0.00142
 11 Cu   -0.00003   -0.00405   -0.00043
 12 Cu    0.00240   -0.00299   -0.00164
 13 Cu   -0.00119   -0.00530   -0.00286
 14 Cu   -0.00336   -0.00539   -0.00491
 15 Cu   -0.00355   -0.00420   -0.00616
 16 Cu   -0.00075   -0.00033    0.04950
 17 Cu   -0.00121    0.00159    0.03843
 18 Cu    0.00106   -0.00013    0.03805
 19 Cu    0.00051    0.00127    0.04607
 20 Cu   -0.00775   -0.01151   -0.00316
 21 Cu   -0.00164   -0.00404    0.01165
 22 Cu   -0.00876    0.00536   -0.01365
 23 Cu   -0.00173   -0.00143   -0.00329
 24 Cu   -0.00036   -0.00417   -0.00150
 25 Cu   -0.00301   -0.00223   -0.00338
 26 Cu   -0.00035   -0.00117   -0.00405
 27 Cu    0.00052   -0.00835   -0.01284
 28 Cu    0.00185    0.00025    0.00039
 29 Cu   -0.00182   -0.00466   -0.00015
 30 Cu   -0.00076   -0.00032    0.04952
 31 Cu   -0.00124    0.00154    0.03842
 32 Cu   -0.00879    0.00532   -0.01355
 33 Cu   -0.00381    0.00259   -0.02833
 34 Cu   -0.00271   -0.00177   -0.00170
 35 Cu   -0.00090   -0.00154   -0.00279
 36 Cu   -0.00423   -0.00121    0.00123
 37 Cu   -0.00026   -0.00807   -0.01358
 38 Cu    0.00154    0.00068    0.04451
 39 Cu    0.00204    0.00122    0.04780
 40 Cu   -0.00386    0.00253   -0.02828
 41 Cu    0.00980   -0.00264   -0.01210
 42 Cu    0.01129    0.00137   -0.00943
 43 Cu    0.00181   -0.00137   -0.00315
 44 Cu   -0.00287   -0.00432    0.00153
 45 Cu   -0.00212   -0.00328   -0.00548
 46 Cu   -0.00380   -0.00551   -0.00296
 47 Cu   -0.00510    0.00095   -0.00133
 48 H    -0.01925    0.02618   -0.00412
 49 H    -0.01401   -0.01400    0.03039
 50 H     0.00883    0.03780   -0.00334
 51 H     0.05726    0.00525   -0.05070
 52 H    -0.01792   -0.01574    0.06187
 53 H    -0.02667   -0.00893    0.00552
 54 H    -0.00588    0.01777    0.00151
 55 H    -0.02082   -0.03404    0.01188
 56 H     0.04381   -0.01156    0.00911
 57 H    -0.02530    0.02899   -0.00189
 58 H    -0.01766   -0.01371    0.02754
 59 H    -0.00631    0.03720    0.00136
 60 H     0.03131    0.00671   -0.04993
 61 H    -0.01915   -0.01557    0.05528
 62 H     0.00036    0.03476   -0.00441
 63 H    -0.00611    0.01722   -0.01400
 64 H    -0.03463   -0.04668    0.00287
 65 H     0.02714    0.00244   -0.00088
 66 O     0.05230   -0.01145   -0.06286
 67 O    -0.01401   -0.00556   -0.07231
 68 O    -0.03894   -0.03944    0.05189
 69 O    -0.04873   -0.00656   -0.00969
 70 O     0.05913   -0.00942   -0.05517
 71 O     0.01747   -0.01000   -0.06477
 72 O    -0.00553    0.01027    0.02240
 73 O     0.00170   -0.00927    0.01539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164554    1.478996   14.195056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448635    3.699755   14.195988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734545    1.480643   14.204946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020788    3.699930   14.206167    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298903    4.434243   16.337046    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018254    2.213136   16.331536    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729413    4.439927   16.300581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443360    2.210477   16.319591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734587    5.932530   14.204682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020735    8.151954   14.206083    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300874    5.924103   14.206761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583932    8.156640   14.196689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587711    6.665851   16.299829    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298904    8.886553   16.336862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018304    6.665099   16.332061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300900    1.472242   14.207008    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583842    3.704574   14.196794    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158075    4.438276   16.290306    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587824    2.213859   16.299822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164533    5.930906   14.194813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448598    8.151836   14.195889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729365    8.892335   16.300541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443407    6.662523   16.319286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158114    8.890779   16.290447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339504    1.637596   19.657091    ( 0.0000,  0.0000,  0.0000)
  49 H      7.372243    2.553604   18.535527    ( 0.0000,  0.0000,  0.0000)
  50 H      6.158031    2.344577   20.058690    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030070    4.527100   19.666582    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167565    4.485964   18.543870    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808808    3.881168   19.700930    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381039    4.755360   18.527193    ( 0.0000,  0.0000,  0.0000)
  55 H      4.693444    1.453572   20.061016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647969    3.148713   20.063410    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339270    6.088955   19.656856    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372013    7.005541   18.535214    ( 0.0000,  0.0000,  0.0000)
  59 H      6.159834    6.796306   20.057499    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029057    8.978853   19.666400    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167695    8.938255   18.542983    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808995    8.333395   19.700840    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380888    9.207258   18.527241    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692477    5.903902   20.059663    ( 0.0000,  0.0000,  0.0000)
  65 H      4.646793    7.602607   20.061606    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484472    2.488805   19.555072    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045882    4.485137   19.560909    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347306    0.270021   19.549617    ( 0.0000,  0.0000,  0.0000)
  69 O      5.144105    2.305796   20.438371    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483511    6.940195   19.555704    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047710    8.936709   19.561348    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348852    4.724431   19.548122    ( 0.0000,  0.0000,  0.0000)
  73 O      5.148208    6.756628   20.442311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:44:56  -4.07   +inf  -269.879074    3             
iter:   2  11:45:14  -4.68  -3.27  -269.876840    3             
iter:   3  11:45:32  -5.37  -3.36  -269.873807    2             
iter:   4  11:45:50  -4.67  -3.62  -269.872385    3             
iter:   5  11:46:08  -5.80  -3.78  -269.871772    3             
iter:   6  11:46:26  -5.29  -3.88  -269.871968    3             
iter:   7  11:46:44  -5.92  -4.09  -269.871651    2             
iter:   8  11:47:02  -6.22  -4.20  -269.871670    2             
iter:   9  11:47:20  -7.04  -4.27  -269.871618    2             
iter:  10  11:47:39  -6.79  -4.40  -269.871564    2             
iter:  11  11:47:57  -7.30  -4.58  -269.871549    2             
iter:  12  11:48:15  -7.30  -4.67  -269.871572    2             
iter:  13  11:48:33  -7.56  -4.82  -269.871558    2             

Converged after 13 iterations.

Dipole moment: (46.559814, -15.289382, 0.918442) |e|*Ang

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

Kinetic:       -620.348744
Potential:     +464.618871
External:        +0.000000
XC:            -124.822881
Entropy (-ST):   -0.522453
Local:          +10.942421
--------------------------
Free energy:   -270.132785
Extrapolated:  -269.871558

Fermi level: -1.57232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85043    0.23541
  0   296     -1.84060    0.23400
  0   297     -1.68037    0.18665
  0   298     -1.29085    0.01413

  1   295     -1.88112    0.23910
  1   296     -1.87187    0.23809
  1   297     -1.80610    0.22799
  1   298     -1.65974    0.17641


No gap

Forces in eV/Ang:
  0 Cu    0.00101   -0.00046    0.03611
  1 Cu    0.00056    0.00121    0.04412
  2 Cu    0.00156    0.00031    0.04259
  3 Cu    0.00200    0.00117    0.04582
  4 Cu    0.00919   -0.00252   -0.01179
  5 Cu    0.01151    0.00032   -0.00952
  6 Cu   -0.00795   -0.01155   -0.00399
  7 Cu   -0.00214   -0.00476    0.01105
  8 Cu   -0.00002   -0.00244   -0.00589
  9 Cu   -0.00317   -0.00278   -0.00444
 10 Cu   -0.00162   -0.00279   -0.00669
 11 Cu   -0.00004   -0.00182   -0.00406
 12 Cu   -0.00092   -0.00278   -0.00196
 13 Cu    0.00013   -0.00327    0.00235
 14 Cu   -0.00198   -0.00429   -0.00679
 15 Cu   -0.00170   -0.00324    0.00063
 16 Cu   -0.00071   -0.00004    0.04738
 17 Cu   -0.00120    0.00156    0.03638
 18 Cu    0.00106    0.00025    0.03612
 19 Cu    0.00053    0.00116    0.04413
 20 Cu   -0.00794   -0.01168   -0.00438
 21 Cu   -0.00216   -0.00466    0.01047
 22 Cu   -0.00876    0.00521   -0.01460
 23 Cu   -0.00145   -0.00231   -0.00457
 24 Cu    0.00011   -0.00227   -0.00238
 25 Cu   -0.00124   -0.00230   -0.00379
 26 Cu   -0.00056   -0.00118   -0.00466
 27 Cu   -0.00184   -0.00457   -0.00753
 28 Cu   -0.00099   -0.00358   -0.00080
 29 Cu   -0.00037   -0.00268   -0.00219
 30 Cu   -0.00072   -0.00069    0.04735
 31 Cu   -0.00120    0.00160    0.03627
 32 Cu   -0.00877    0.00514   -0.01415
 33 Cu   -0.00345    0.00294   -0.02863
 34 Cu   -0.00120   -0.00305   -0.00599
 35 Cu   -0.00006   -0.00075   -0.00583
 36 Cu   -0.00199   -0.00113    0.00140
 37 Cu   -0.00310   -0.00530   -0.00660
 38 Cu    0.00151    0.00099    0.04251
 39 Cu    0.00202    0.00120    0.04593
 40 Cu   -0.00340    0.00274   -0.02930
 41 Cu    0.00916   -0.00268   -0.01237
 42 Cu    0.01150    0.00041   -0.00999
 43 Cu   -0.00014   -0.00258   -0.00424
 44 Cu   -0.00284   -0.00294   -0.00357
 45 Cu   -0.00148   -0.00580   -0.00396
 46 Cu   -0.00228   -0.00303   -0.00104
 47 Cu   -0.00206   -0.00350    0.00416
 48 H    -0.02284    0.03701   -0.00141
 49 H    -0.01403   -0.00760   -0.01593
 50 H     0.03360    0.00193   -0.01546
 51 H    -0.08648    0.00573   -0.01749
 52 H     0.01841   -0.01131   -0.06707
 53 H     0.01430    0.03856   -0.00296
 54 H     0.00175    0.02051   -0.04617
 55 H    -0.02226   -0.03052   -0.01911
 56 H    -0.03902    0.04433   -0.03348
 57 H    -0.02745    0.04508   -0.00077
 58 H    -0.01213   -0.00904    0.01464
 59 H     0.03747   -0.00515   -0.00838
 60 H    -0.00256   -0.00481   -0.01816
 61 H     0.02214   -0.01410   -0.03920
 62 H    -0.04997   -0.06508    0.01591
 63 H    -0.00329    0.01394   -0.00063
 64 H     0.05269    0.06543    0.04218
 65 H     0.05541   -0.07475    0.04124
 66 O     0.02601   -0.01998    0.01202
 67 O     0.10550    0.00607    0.05156
 68 O     0.03794    0.07614   -0.00609
 69 O     0.02471   -0.05930    0.07975
 70 O     0.04524   -0.02390   -0.03697
 71 O    -0.00033   -0.00015    0.02397
 72 O    -0.05177   -0.05049    0.06982
 73 O    -0.19252   -0.01957   -0.07946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164466    1.479099   14.195133    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448694    3.699954   14.195817    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734611    1.480756   14.204930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020833    3.700134   14.206115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298852    4.434459   16.337090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018376    2.213389   16.331650    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729571    4.440175   16.300825    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443508    2.210722   16.319913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734630    5.932643   14.204721    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020790    8.152165   14.206056    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301060    5.924243   14.206839    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583983    8.156714   14.196753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587694    6.666228   16.300571    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298867    8.886679   16.336867    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018436    6.665339   16.332095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301074    1.472369   14.207038    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583911    3.704659   14.196822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158272    4.438403   16.290390    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587819    2.214227   16.300567    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164456    5.931009   14.194954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448664    8.152009   14.195740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729498    8.892513   16.300807    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443560    6.662794   16.319540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158328    8.890829   16.290594    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339474    1.637700   19.657784    ( 0.0000,  0.0000,  0.0000)
  49 H      7.372888    2.553774   18.535694    ( 0.0000,  0.0000,  0.0000)
  50 H      6.159177    2.343527   20.058137    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028322    4.526994   19.668589    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167296    4.487019   18.543832    ( 0.0000,  0.0000,  0.0000)
  53 H      0.809466    3.881259   19.701340    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381570    4.754251   18.526189    ( 0.0000,  0.0000,  0.0000)
  55 H      4.693931    1.454695   20.060576    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646932    3.149477   20.062980    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339341    6.089087   19.657477    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372782    7.005716   18.535408    ( 0.0000,  0.0000,  0.0000)
  59 H      6.160929    6.795253   20.057060    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027838    8.978731   19.668408    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167443    8.939318   18.543215    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809394    8.333077   19.701362    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381463    9.206235   18.526378    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693528    5.905675   20.059655    ( 0.0000,  0.0000,  0.0000)
  65 H      4.646504    7.602480   20.061754    ( 0.0000,  0.0000,  0.0000)
  66 O      7.483902    2.488463   19.555894    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045527    4.485367   19.562134    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347602    0.270584   19.548645    ( 0.0000,  0.0000,  0.0000)
  69 O      5.144944    2.306198   20.438983    ( 0.0000,  0.0000,  0.0000)
  70 O      7.482848    6.939724   19.556295    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046684    8.936985   19.562308    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348576    4.724219   19.547661    ( 0.0000,  0.0000,  0.0000)
  73 O      5.147747    6.757383   20.441392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:49:04  -5.00   +inf  -269.872939    2             
iter:   2  11:49:22  -5.50  -3.69  -269.872513    2             
iter:   3  11:49:40  -6.17  -3.78  -269.872028    2             
iter:   4  11:49:58  -5.49  -4.09  -269.872024    2             
iter:   5  11:50:17  -6.46  -4.23  -269.871873    2             
iter:   6  11:50:35  -6.38  -4.42  -269.871879    2             
iter:   7  11:50:53  -7.10  -4.53  -269.871868    2             
iter:   8  11:51:11  -7.68  -4.78  -269.871866    2             

Converged after 8 iterations.

Dipole moment: (46.560870, -15.336088, 0.914716) |e|*Ang

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

Kinetic:       -620.536157
Potential:     +464.769115
External:        +0.000000
XC:            -124.773259
Entropy (-ST):   -0.522432
Local:          +10.929651
--------------------------
Free energy:   -270.133082
Extrapolated:  -269.871866

Fermi level: -1.57445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85254    0.23541
  0   296     -1.84282    0.23401
  0   297     -1.68255    0.18667
  0   298     -1.29296    0.01413

  1   295     -1.88320    0.23909
  1   296     -1.87405    0.23810
  1   297     -1.80845    0.22803
  1   298     -1.66186    0.17640


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00031    0.03970
  1 Cu    0.00030    0.00125    0.04790
  2 Cu    0.00178    0.00046    0.04610
  3 Cu    0.00183    0.00122    0.04980
  4 Cu    0.00891   -0.00281   -0.01102
  5 Cu    0.01130    0.00146   -0.00907
  6 Cu   -0.00784   -0.01170   -0.00296
  7 Cu   -0.00224   -0.00377    0.01178
  8 Cu    0.00093   -0.00126   -0.00416
  9 Cu   -0.00296   -0.00430   -0.00188
 10 Cu   -0.00225   -0.00172   -0.00483
 11 Cu   -0.00041   -0.00308   -0.00232
 12 Cu    0.00127   -0.00150    0.00031
 13 Cu    0.00021   -0.00416    0.00237
 14 Cu   -0.00246   -0.00377   -0.00160
 15 Cu   -0.00349   -0.00361   -0.00106
 16 Cu   -0.00054   -0.00012    0.05095
 17 Cu   -0.00081    0.00150    0.03954
 18 Cu    0.00065    0.00012    0.03979
 19 Cu    0.00029    0.00118    0.04716
 20 Cu   -0.00786   -0.01143   -0.00404
 21 Cu   -0.00231   -0.00515    0.01121
 22 Cu   -0.00831    0.00444   -0.01417
 23 Cu   -0.00168   -0.00292   -0.00293
 24 Cu   -0.00032   -0.00258   -0.00099
 25 Cu   -0.00186   -0.00298   -0.00217
 26 Cu   -0.00049   -0.00084   -0.00354
 27 Cu   -0.00148   -0.00621   -0.00494
 28 Cu    0.00045   -0.00369    0.00213
 29 Cu   -0.00008   -0.00314    0.00006
 30 Cu   -0.00058   -0.00056    0.05078
 31 Cu   -0.00078    0.00163    0.04025
 32 Cu   -0.00838    0.00590   -0.01369
 33 Cu   -0.00315    0.00268   -0.02783
 34 Cu   -0.00167   -0.00199   -0.00428
 35 Cu   -0.00012   -0.00166   -0.00442
 36 Cu   -0.00401   -0.00047    0.00281
 37 Cu   -0.00167   -0.00604   -0.00571
 38 Cu    0.00174    0.00086    0.04621
 39 Cu    0.00187    0.00117    0.04900
 40 Cu   -0.00318    0.00281   -0.02929
 41 Cu    0.00896   -0.00263   -0.01230
 42 Cu    0.01128   -0.00000   -0.00971
 43 Cu    0.00056   -0.00299   -0.00302
 44 Cu   -0.00269   -0.00291   -0.00107
 45 Cu   -0.00167   -0.00656   -0.00037
 46 Cu   -0.00337   -0.00363    0.00088
 47 Cu   -0.00379   -0.00294    0.00428
 48 H    -0.02230    0.03341   -0.00173
 49 H    -0.01386   -0.00877    0.00105
 50 H     0.02639    0.01279   -0.01226
 51 H    -0.04093    0.00425   -0.02688
 52 H     0.00643   -0.01241   -0.02401
 53 H     0.00283    0.02306   -0.00075
 54 H     0.00128    0.01857   -0.03146
 55 H    -0.02227   -0.02946   -0.01091
 56 H    -0.01408    0.02499   -0.01994
 57 H    -0.02612    0.04012   -0.00122
 58 H    -0.01259   -0.00930    0.02035
 59 H     0.02310    0.00720   -0.00489
 60 H     0.00789   -0.00107   -0.02616
 61 H     0.00958   -0.01270   -0.00729
 62 H    -0.03265   -0.03341    0.00895
 63 H    -0.00306    0.01371   -0.00596
 64 H     0.02659    0.03085    0.02927
 65 H     0.04640   -0.04936    0.02854
 66 O     0.03319   -0.01515   -0.01743
 67 O     0.05905    0.00094    0.00117
 68 O     0.00723    0.03901    0.00726
 69 O     0.00134   -0.03432    0.04765
 70 O     0.05036   -0.01667   -0.04739
 71 O     0.00241   -0.00153   -0.01299
 72 O    -0.03878   -0.02436    0.04611
 73 O    -0.12115   -0.01028   -0.04296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164875    1.478474   14.194291    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448198    3.698655   14.196258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734090    1.479987   14.204497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020534    3.698870   14.206058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299039    4.433184   16.336979    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017790    2.211780   16.331423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728636    4.438615   16.299667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442466    2.209157   16.318170    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734260    5.931749   14.204234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020452    8.150927   14.206016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300081    5.923242   14.206263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583678    8.156200   14.196095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587616    6.663839   16.296796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298913    8.885593   16.337100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017777    6.663897   16.332001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300163    1.471521   14.206462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583562    3.704011   14.196226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157019    4.437680   16.290048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587664    2.211890   16.296698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164781    5.930212   14.193944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448162    8.150959   14.196167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728760    8.890992   16.299695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442507    6.661115   16.318288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157016    8.890194   16.290068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337950    1.639224   19.653697    ( 0.0000,  0.0000,  0.0000)
  49 H      7.368715    2.553020   18.534123    ( 0.0000,  0.0000,  0.0000)
  50 H      6.155496    2.348731   20.060331    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031868    4.527740   19.656865    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170844    4.480586   18.538692    ( 0.0000,  0.0000,  0.0000)
  53 H      0.806311    3.881243   19.699245    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379367    4.761690   18.528773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.689101    1.446739   20.060884    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648579    3.148470   20.062659    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337023    6.091031   19.653777    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368147    7.004891   18.535167    ( 0.0000,  0.0000,  0.0000)
  59 H      6.157180    6.799848   20.059457    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033126    8.979113   19.656805    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171141    8.932809   18.539056    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805677    8.332138   19.699159    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378776    9.212959   18.529515    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691022    5.900580   20.061925    ( 0.0000,  0.0000,  0.0000)
  65 H      4.650990    7.597842   20.063793    ( 0.0000,  0.0000,  0.0000)
  66 O      7.487143    2.488601   19.552546    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054525    4.484003   19.559456    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346853    0.270887   19.553489    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141745    2.301224   20.440765    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488454    6.940462   19.551408    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054026    8.934998   19.558783    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347894    4.724765   19.552128    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137937    6.753754   20.440850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:42  -3.59   +inf  -269.885400    3             
iter:   2  11:52:00  -4.32  -3.08  -269.879670    3             
iter:   3  11:52:18  -4.99  -3.17  -269.873309    3             
iter:   4  11:52:36  -4.94  -3.41  -269.871347    3             
iter:   5  11:52:55  -5.19  -3.60  -269.870810    3             
iter:   6  11:53:13  -5.29  -3.73  -269.870584    2             
iter:   7  11:53:31  -5.41  -3.93  -269.870467    3             
iter:   8  11:53:49  -6.21  -3.90  -269.870283    2             
iter:   9  11:54:07  -5.66  -4.03  -269.870346    3             
iter:  10  11:54:25  -6.89  -4.30  -269.870239    2             
iter:  11  11:54:43  -7.08  -4.46  -269.870261    2             
iter:  12  11:55:01  -7.02  -4.63  -269.870259    2             
iter:  13  11:55:19  -7.49  -4.65  -269.870269    2             

Converged after 13 iterations.

Dipole moment: (46.545863, -14.888839, 0.912441) |e|*Ang

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

Kinetic:       -620.485543
Potential:     +464.714387
External:        +0.000000
XC:            -124.775253
Entropy (-ST):   -0.522397
Local:          +10.937338
--------------------------
Free energy:   -270.131467
Extrapolated:  -269.870269

Fermi level: -1.57623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85458    0.23544
  0   296     -1.84421    0.23396
  0   297     -1.68401    0.18652
  0   298     -1.29514    0.01418

  1   295     -1.88566    0.23916
  1   296     -1.87584    0.23810
  1   297     -1.80987    0.22796
  1   298     -1.66397    0.17657


No gap

Forces in eV/Ang:
  0 Cu    0.00121    0.00011    0.03751
  1 Cu    0.00072    0.00125    0.04549
  2 Cu    0.00138    0.00088    0.04403
  3 Cu    0.00204    0.00124    0.04706
  4 Cu    0.00893   -0.00274   -0.01172
  5 Cu    0.01154   -0.00116   -0.01011
  6 Cu   -0.00822   -0.01195   -0.00479
  7 Cu   -0.00224   -0.00572    0.01069
  8 Cu   -0.00381   -0.00528   -0.00671
  9 Cu   -0.00264    0.00157   -0.00601
 10 Cu    0.00106   -0.00498   -0.00446
 11 Cu   -0.00023    0.00078   -0.00185
 12 Cu   -0.00550   -0.00409    0.00037
 13 Cu    0.00008   -0.00081    0.00285
 14 Cu    0.00067   -0.00329    0.00282
 15 Cu    0.00104   -0.00192    0.00650
 16 Cu   -0.00075   -0.00062    0.04879
 17 Cu   -0.00142    0.00164    0.03787
 18 Cu    0.00124   -0.00039    0.03745
 19 Cu    0.00075    0.00112    0.04581
 20 Cu   -0.00822   -0.01194   -0.00416
 21 Cu   -0.00218   -0.00586    0.01006
 22 Cu   -0.00945    0.00470   -0.01490
 23 Cu   -0.00049   -0.00342   -0.00209
 24 Cu    0.00060   -0.00049   -0.00169
 25 Cu    0.00019   -0.00242   -0.00440
 26 Cu   -0.00106   -0.00168   -0.00385
 27 Cu   -0.00570   -0.00022    0.00098
 28 Cu   -0.00440   -0.00784   -0.00054
 29 Cu    0.00052   -0.00235    0.00169
 30 Cu   -0.00072   -0.00017    0.04882
 31 Cu   -0.00139    0.00172    0.03759
 32 Cu   -0.00930    0.00495   -0.01458
 33 Cu   -0.00362    0.00301   -0.02973
 34 Cu   -0.00024   -0.00472   -0.00589
 35 Cu   -0.00014    0.00027   -0.00472
 36 Cu    0.00159   -0.00337    0.01057
 37 Cu   -0.00567    0.00022    0.00448
 38 Cu    0.00139    0.00037    0.04395
 39 Cu    0.00204    0.00115    0.04724
 40 Cu   -0.00353    0.00305   -0.02956
 41 Cu    0.00884   -0.00270   -0.01135
 42 Cu    0.01164   -0.00139   -0.01024
 43 Cu   -0.00269   -0.00379   -0.00409
 44 Cu   -0.00248   -0.00191   -0.00539
 45 Cu   -0.00073   -0.00658    0.00089
 46 Cu    0.00075   -0.00212    0.00526
 47 Cu    0.00178   -0.00701    0.01178
 48 H     0.04375   -0.05940    0.02165
 49 H    -0.00462   -0.00734   -0.01877
 50 H    -0.01076   -0.06613    0.00748
 51 H     0.09113   -0.01479    0.02318
 52 H     0.05601   -0.00566    0.01340
 53 H     0.02731    0.02922    0.00032
 54 H    -0.00013    0.00931    0.03573
 55 H     0.03788    0.03308   -0.01244
 56 H    -0.03637   -0.02518    0.00225
 57 H     0.07133   -0.09136    0.01758
 58 H    -0.00735   -0.00645   -0.08467
 59 H    -0.07864   -0.05596    0.04342
 60 H     0.04526   -0.01418    0.02500
 61 H     0.05568   -0.00488   -0.01159
 62 H     0.01135    0.00607    0.00847
 63 H    -0.00101    0.00744    0.05928
 64 H    -0.03400   -0.04444   -0.05212
 65 H    -0.11846    0.07062   -0.04975
 66 O    -0.08312    0.11214    0.00186
 67 O    -0.18205    0.00984   -0.06737
 68 O     0.01104   -0.00712   -0.08947
 69 O     0.01094    0.00521   -0.01210
 70 O    -0.15710    0.13022    0.09194
 71 O    -0.12862    0.03487   -0.03903
 72 O    -0.01365   -0.04637   -0.05427
 73 O     0.30663   -0.02943    0.05476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164624    1.478858   14.194808    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448503    3.699453   14.195987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734410    1.480459   14.204763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020717    3.699646   14.206093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298924    4.433967   16.337047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018150    2.212768   16.331562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729210    4.439573   16.300378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443106    2.210118   16.319240    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734488    5.932298   14.204533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020660    8.151687   14.206041    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300682    5.923856   14.206616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583865    8.156515   14.196499    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587664    6.665306   16.299114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298885    8.886260   16.336957    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018182    6.664782   16.332059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300722    1.472042   14.206815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583776    3.704409   14.196592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157788    4.438124   16.290258    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587759    2.213325   16.299073    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164581    5.930701   14.194564    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448471    8.151604   14.195905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729213    8.891926   16.300378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443153    6.662146   16.319057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157821    8.890584   16.290391    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338886    1.638288   19.656207    ( 0.0000,  0.0000,  0.0000)
  49 H      7.371277    2.553483   18.535087    ( 0.0000,  0.0000,  0.0000)
  50 H      6.157756    2.345536   20.058984    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029691    4.527282   19.664064    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168665    4.484536   18.541848    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808248    3.881253   19.700532    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380720    4.757123   18.527187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692067    1.451624   20.060695    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647568    3.149088   20.062856    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338446    6.089838   19.656049    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370993    7.005398   18.535315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.159482    6.797027   20.057985    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029879    8.978878   19.663929    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168870    8.936806   18.541610    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807959    8.332714   19.700512    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380426    9.208830   18.527589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692561    5.903708   20.060531    ( 0.0000,  0.0000,  0.0000)
  65 H      4.648235    7.600690   20.062541    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485153    2.488516   19.554602    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049000    4.484840   19.561101    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347313    0.270701   19.550515    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143709    2.304278   20.439671    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485012    6.940009   19.554409    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049518    8.936218   19.560948    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348313    4.724430   19.549385    ( 0.0000,  0.0000,  0.0000)
  73 O      5.143961    6.755983   20.441183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:51  -4.06   +inf  -269.876423    3             
iter:   2  11:56:09  -5.10  -3.43  -269.874574    3             
iter:   3  11:56:27  -5.50  -3.53  -269.874137    3             
iter:   4  11:56:45  -5.36  -3.62  -269.873524    3             
iter:   5  11:57:03  -5.57  -3.79  -269.873016    3             
iter:   6  11:57:21  -5.66  -3.97  -269.873009    3             
iter:   7  11:57:39  -5.80  -4.10  -269.873139    3             
iter:   8  11:57:58  -6.68  -4.14  -269.873048    2             
iter:   9  11:58:16  -5.93  -4.24  -269.872940    2             
iter:  10  11:58:34  -7.44  -4.49  -269.872931    2             

Converged after 10 iterations.

Dipole moment: (46.557556, -15.164691, 0.914076) |e|*Ang

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

Kinetic:       -620.480767
Potential:     +464.713105
External:        +0.000000
XC:            -124.779123
Entropy (-ST):   -0.522413
Local:          +10.935061
--------------------------
Free energy:   -270.134137
Extrapolated:  -269.872931

Fermi level: -1.57497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85316    0.23542
  0   296     -1.84319    0.23399
  0   297     -1.68295    0.18662
  0   298     -1.29365    0.01415

  1   295     -1.88397    0.23912
  1   296     -1.87460    0.23810
  1   297     -1.80888    0.22802
  1   298     -1.66251    0.17647


No gap

Forces in eV/Ang:
  0 Cu    0.00101    0.00006    0.03798
  1 Cu    0.00069    0.00129    0.04599
  2 Cu    0.00138    0.00083    0.04456
  3 Cu    0.00186    0.00127    0.04767
  4 Cu    0.00917   -0.00306   -0.01151
  5 Cu    0.01101    0.00025   -0.00913
  6 Cu   -0.00778   -0.01181   -0.00363
  7 Cu   -0.00166   -0.00478    0.01174
  8 Cu   -0.00144   -0.00334   -0.00445
  9 Cu   -0.00332   -0.00196   -0.00268
 10 Cu   -0.00139   -0.00345   -0.00418
 11 Cu    0.00008   -0.00137   -0.00212
 12 Cu   -0.00319   -0.00449    0.00088
 13 Cu   -0.00227   -0.00203    0.00482
 14 Cu   -0.00231   -0.00577    0.00149
 15 Cu   -0.00059   -0.00226    0.00563
 16 Cu   -0.00058   -0.00058    0.04933
 17 Cu   -0.00115    0.00160    0.03853
 18 Cu    0.00104   -0.00029    0.03795
 19 Cu    0.00066    0.00113    0.04606
 20 Cu   -0.00779   -0.01173   -0.00302
 21 Cu   -0.00163   -0.00488    0.01137
 22 Cu   -0.00901    0.00494   -0.01373
 23 Cu   -0.00153   -0.00232   -0.00217
 24 Cu    0.00047   -0.00263   -0.00150
 25 Cu   -0.00032   -0.00213   -0.00309
 26 Cu   -0.00066   -0.00201   -0.00358
 27 Cu   -0.00096   -0.00478   -0.00149
 28 Cu   -0.00227   -0.00269    0.00043
 29 Cu   -0.00309   -0.00430    0.00104
 30 Cu   -0.00052   -0.00016    0.04942
 31 Cu   -0.00120    0.00166    0.03841
 32 Cu   -0.00896    0.00510   -0.01343
 33 Cu   -0.00383    0.00269   -0.02861
 34 Cu   -0.00032   -0.00375   -0.00484
 35 Cu   -0.00022   -0.00067   -0.00440
 36 Cu    0.00071   -0.00288    0.00327
 37 Cu   -0.00224   -0.00386    0.00144
 38 Cu    0.00141    0.00049    0.04450
 39 Cu    0.00185    0.00115    0.04776
 40 Cu   -0.00382    0.00274   -0.02830
 41 Cu    0.00918   -0.00297   -0.01109
 42 Cu    0.01101    0.00003   -0.00936
 43 Cu   -0.00128   -0.00238   -0.00265
 44 Cu   -0.00322   -0.00345   -0.00230
 45 Cu   -0.00247   -0.00504    0.00204
 46 Cu   -0.00100   -0.00433    0.00243
 47 Cu   -0.00001   -0.00286    0.00333
 48 H     0.00439   -0.00298    0.00720
 49 H    -0.00683   -0.00892   -0.00671
 50 H     0.01088   -0.01966   -0.00373
 51 H     0.01043   -0.00138   -0.00105
 52 H     0.02666   -0.00562   -0.00725
 53 H     0.01173    0.02616    0.00034
 54 H    -0.00024    0.01424   -0.00665
 55 H     0.00415   -0.00372   -0.01140
 56 H    -0.02156    0.00800   -0.01045
 57 H     0.01224   -0.01145    0.00546
 58 H    -0.00757   -0.00987   -0.01949
 59 H    -0.01467   -0.01776    0.01228
 60 H     0.02120   -0.00810   -0.00085
 61 H     0.02685   -0.00892   -0.00716
 62 H    -0.01486   -0.01763    0.00959
 63 H    -0.00188    0.01016    0.01839
 64 H     0.00126    0.00450   -0.00465
 65 H    -0.01990   -0.00415   -0.00235
 66 O    -0.00150    0.02502   -0.01267
 67 O    -0.02180    0.00252   -0.01980
 68 O     0.00458    0.04087   -0.03110
 69 O     0.01481   -0.00700    0.03809
 70 O    -0.01484    0.02668   -0.00642
 71 O    -0.04678    0.01030   -0.02227
 72 O    -0.03788   -0.01891    0.00868
 73 O     0.02155   -0.00072   -0.01382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164519    1.478280   14.194022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448105    3.698872   14.195723    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734126    1.479762   14.204217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020569    3.699038   14.205840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298463    4.432900   16.337031    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017666    2.211969   16.331872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728757    4.438392   16.300341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442703    2.209284   16.318929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734227    5.931677   14.204133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020537    8.150971   14.205829    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300364    5.923244   14.206151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583650    8.156032   14.195937    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587507    6.663992   16.297782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298474    8.885489   16.336991    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017592    6.663820   16.332104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300420    1.471315   14.206207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583585    3.704016   14.195972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157459    4.437429   16.290091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587439    2.212111   16.298036    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164470    5.930175   14.193882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448077    8.150946   14.195665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728815    8.890886   16.300430    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442698    6.661073   16.318576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157386    8.889961   16.290084    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337844    1.638464   19.654617    ( 0.0000,  0.0000,  0.0000)
  49 H      7.369184    2.553468   18.534682    ( 0.0000,  0.0000,  0.0000)
  50 H      6.155215    2.344355   20.060550    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032966    4.527110   19.660185    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174479    4.481233   18.539249    ( 0.0000,  0.0000,  0.0000)
  53 H      0.807794    3.881955   19.699568    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380000    4.761649   18.527911    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690910    1.449692   20.059576    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644956    3.148445   20.061855    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338166    6.088844   19.654399    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368572    7.005229   18.533027    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156255    6.795767   20.060048    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033333    8.978187   19.660171    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174605    8.933126   18.539880    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807594    8.333379   19.699505    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379627    9.212966   18.529022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691325    5.901661   20.059735    ( 0.0000,  0.0000,  0.0000)
  65 H      4.646292    7.598931   20.062421    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485394    2.489208   19.552656    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050641    4.484399   19.558194    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345915    0.272462   19.550460    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143753    2.301973   20.442286    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485292    6.941855   19.553713    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050030    8.935755   19.556847    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346329    4.725434   19.550218    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141038    6.755331   20.440822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:05  -4.21   +inf  -269.879416    3             
iter:   2  11:59:23  -4.65  -3.27  -269.877913    3             
iter:   3  11:59:41  -5.50  -3.36  -269.873941    2             
iter:   4  11:59:59  -5.32  -3.79  -269.873443    3             
iter:   5  12:00:18  -6.12  -3.93  -269.873363    3             
iter:   6  12:00:36  -6.02  -4.12  -269.873341    2             
iter:   7  12:00:54  -6.18  -4.24  -269.873305    2             
iter:   8  12:01:12  -7.21  -4.45  -269.873276    2             
iter:   9  12:01:30  -6.90  -4.56  -269.873275    2             
iter:  10  12:01:48  -7.07  -4.67  -269.873279    2             
iter:  11  12:02:06  -7.82  -4.78  -269.873280    2             

Converged after 11 iterations.

Dipole moment: (46.554015, -14.897320, 0.915068) |e|*Ang

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

Kinetic:       -620.504479
Potential:     +464.739705
External:        +0.000000
XC:            -124.786133
Entropy (-ST):   -0.522387
Local:          +10.938820
--------------------------
Free energy:   -270.134474
Extrapolated:  -269.873280

Fermi level: -1.57431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85266    0.23545
  0   296     -1.84255    0.23400
  0   297     -1.68242    0.18668
  0   298     -1.29297    0.01415

  1   295     -1.88369    0.23916
  1   296     -1.87399    0.23811
  1   297     -1.80803    0.22798
  1   298     -1.66184    0.17646


No gap

Forces in eV/Ang:
  0 Cu    0.00104    0.00005    0.03745
  1 Cu    0.00052    0.00125    0.04549
  2 Cu    0.00157    0.00081    0.04388
  3 Cu    0.00212    0.00125    0.04716
  4 Cu    0.00901   -0.00291   -0.01261
  5 Cu    0.01168   -0.00065   -0.01143
  6 Cu   -0.00850   -0.01206   -0.00543
  7 Cu   -0.00250   -0.00546    0.00973
  8 Cu   -0.00175   -0.00292   -0.00153
  9 Cu   -0.00140   -0.00100   -0.00282
 10 Cu    0.00043   -0.00267   -0.00164
 11 Cu   -0.00060   -0.00131   -0.00112
 12 Cu   -0.00258   -0.00224   -0.00290
 13 Cu    0.00081   -0.00400    0.00045
 14 Cu    0.00013   -0.00162   -0.00313
 15 Cu   -0.00132   -0.00405    0.00137
 16 Cu   -0.00076   -0.00055    0.04865
 17 Cu   -0.00128    0.00159    0.03761
 18 Cu    0.00104   -0.00028    0.03746
 19 Cu    0.00051    0.00115    0.04553
 20 Cu   -0.00843   -0.01204   -0.00534
 21 Cu   -0.00241   -0.00590    0.00943
 22 Cu   -0.00933    0.00443   -0.01625
 23 Cu   -0.00022   -0.00288   -0.00083
 24 Cu   -0.00034   -0.00144    0.00038
 25 Cu   -0.00091   -0.00197   -0.00096
 26 Cu   -0.00123   -0.00179   -0.00027
 27 Cu   -0.00517   -0.00054    0.00080
 28 Cu   -0.00294   -0.00582   -0.00210
 29 Cu    0.00063   -0.00191   -0.00121
 30 Cu   -0.00074   -0.00021    0.04862
 31 Cu   -0.00127    0.00169    0.03763
 32 Cu   -0.00922    0.00485   -0.01611
 33 Cu   -0.00344    0.00278   -0.03076
 34 Cu   -0.00144   -0.00200   -0.00190
 35 Cu   -0.00084   -0.00095   -0.00066
 36 Cu   -0.00146   -0.00340    0.00359
 37 Cu   -0.00350   -0.00225   -0.00551
 38 Cu    0.00159    0.00045    0.04382
 39 Cu    0.00214    0.00113    0.04711
 40 Cu   -0.00348    0.00279   -0.03090
 41 Cu    0.00898   -0.00284   -0.01260
 42 Cu    0.01170   -0.00116   -0.01150
 43 Cu   -0.00163   -0.00322   -0.00086
 44 Cu   -0.00124   -0.00203   -0.00140
 45 Cu   -0.00110   -0.00588   -0.00805
 46 Cu    0.00032   -0.00128    0.00178
 47 Cu   -0.00023   -0.00546    0.00265
 48 H     0.01002   -0.00527    0.00662
 49 H    -0.01074   -0.00591   -0.03614
 50 H     0.03176   -0.01529   -0.01199
 51 H    -0.03865   -0.00143   -0.01073
 52 H     0.01808   -0.00690   -0.01804
 53 H    -0.00771   -0.00085   -0.00275
 54 H    -0.00453    0.00757    0.00568
 55 H     0.02886    0.01886    0.00845
 56 H     0.03362   -0.05670    0.02986
 57 H    -0.01793    0.04218    0.00414
 58 H    -0.00316   -0.00813    0.03509
 59 H    -0.00027   -0.00374    0.00234
 60 H    -0.06050    0.00144   -0.01541
 61 H     0.01865   -0.00531   -0.06516
 62 H    -0.01791   -0.01593    0.00190
 63 H    -0.00377    0.00802   -0.01511
 64 H     0.00299    0.01251   -0.00105
 65 H    -0.02712    0.01935   -0.01693
 66 O    -0.02080    0.03744    0.03856
 67 O     0.02569   -0.01310    0.00009
 68 O     0.02470    0.01336    0.01875
 69 O    -0.11811    0.04240   -0.04473
 70 O    -0.01594   -0.02932   -0.04387
 71 O     0.04960    0.01318    0.06484
 72 O     0.01451   -0.00080   -0.00697
 73 O     0.04615   -0.06216    0.01512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164554    1.478475   14.194286    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448239    3.699067   14.195811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734221    1.479996   14.204400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020619    3.699243   14.205925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298618    4.433258   16.337036    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017828    2.212238   16.331768    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728910    4.438789   16.300353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442838    2.209565   16.319034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734315    5.931886   14.204268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020578    8.151212   14.205900    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300471    5.923450   14.206308    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583722    8.156194   14.196126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587560    6.664434   16.298230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298612    8.885749   16.336979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017790    6.664144   16.332089    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300522    1.471559   14.206411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583649    3.704148   14.196181    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157570    4.437663   16.290147    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587547    2.212519   16.298385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164508    5.930352   14.194111    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448209    8.151167   14.195745    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728949    8.891236   16.300413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442851    6.661434   16.318738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157533    8.890170   16.290187    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338194    1.638405   19.655152    ( 0.0000,  0.0000,  0.0000)
  49 H      7.369888    2.553473   18.534818    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156069    2.344752   20.060023    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031865    4.527168   19.661490    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172524    4.482344   18.540123    ( 0.0000,  0.0000,  0.0000)
  53 H      0.807946    3.881719   19.699892    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380242    4.760127   18.527668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691299    1.450342   20.059952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645834    3.148661   20.062192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338260    6.089178   19.654954    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369386    7.005286   18.533796    ( 0.0000,  0.0000,  0.0000)
  59 H      6.157340    6.796190   20.059354    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032172    8.978419   19.661435    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172676    8.934364   18.540462    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807717    8.333156   19.699844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379896    9.211575   18.528540    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691740    5.902350   20.060003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.646946    7.599523   20.062461    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485313    2.488975   19.553310    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050089    4.484547   19.559171    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346385    0.271870   19.550478    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143738    2.302748   20.441406    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485198    6.941235   19.553947    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049858    8.935911   19.558226    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346996    4.725096   19.549938    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142021    6.755550   20.440943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:37  -5.19   +inf  -269.873673    3             
iter:   2  12:02:55  -6.08  -3.94  -269.873509    2             
iter:   3  12:03:14  -6.61  -4.05  -269.873440    2             
iter:   4  12:03:32  -6.11  -4.24  -269.873456    2             
iter:   5  12:03:50  -6.81  -4.44  -269.873405    2             
iter:   6  12:04:08  -6.72  -4.59  -269.873389    2             
iter:   7  12:04:26  -6.75  -4.68  -269.873397    2             
iter:   8  12:04:44  -7.68  -4.72  -269.873383    2             

Converged after 8 iterations.

Dipole moment: (46.554617, -14.986953, 0.914297) |e|*Ang

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

Kinetic:       -620.414665
Potential:     +464.658079
External:        +0.000000
XC:            -124.790889
Entropy (-ST):   -0.522431
Local:          +10.935308
--------------------------
Free energy:   -270.134599
Extrapolated:  -269.873383

Fermi level: -1.57431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85264    0.23544
  0   296     -1.84253    0.23399
  0   297     -1.68236    0.18665
  0   298     -1.29289    0.01414

  1   295     -1.88355    0.23915
  1   296     -1.87397    0.23811
  1   297     -1.80828    0.22803
  1   298     -1.66180    0.17644


No gap

Forces in eV/Ang:
  0 Cu    0.00086   -0.00020    0.04028
  1 Cu    0.00057    0.00103    0.04828
  2 Cu    0.00144    0.00044    0.04665
  3 Cu    0.00186    0.00101    0.04979
  4 Cu    0.00908   -0.00295   -0.01248
  5 Cu    0.01145   -0.00068   -0.01142
  6 Cu   -0.00827   -0.01209   -0.00533
  7 Cu   -0.00216   -0.00556    0.00990
  8 Cu   -0.00120   -0.00301   -0.00412
  9 Cu   -0.00093   -0.00121   -0.00282
 10 Cu    0.00035   -0.00299   -0.00246
 11 Cu   -0.00110   -0.00134   -0.00085
 12 Cu   -0.00380   -0.00245    0.00142
 13 Cu   -0.00039   -0.00200    0.00243
 14 Cu    0.00047   -0.00345   -0.00017
 15 Cu    0.00037   -0.00221    0.00309
 16 Cu   -0.00049   -0.00015    0.05147
 17 Cu   -0.00103    0.00182    0.04053
 18 Cu    0.00084    0.00006    0.04022
 19 Cu    0.00064    0.00139    0.04838
 20 Cu   -0.00828   -0.01191   -0.00535
 21 Cu   -0.00223   -0.00523    0.00967
 22 Cu   -0.00921    0.00487   -0.01627
 23 Cu   -0.00032   -0.00317   -0.00108
 24 Cu   -0.00070   -0.00199   -0.00061
 25 Cu   -0.00205   -0.00247   -0.00228
 26 Cu   -0.00159   -0.00180   -0.00302
 27 Cu   -0.00490   -0.00303    0.00073
 28 Cu   -0.00322   -0.00610    0.00080
 29 Cu    0.00040   -0.00385    0.00146
 30 Cu   -0.00043   -0.00052    0.05159
 31 Cu   -0.00106    0.00139    0.04043
 32 Cu   -0.00921    0.00463   -0.01615
 33 Cu   -0.00361    0.00268   -0.03075
 34 Cu   -0.00216   -0.00269   -0.00350
 35 Cu   -0.00117   -0.00089   -0.00292
 36 Cu   -0.00096   -0.00199    0.00603
 37 Cu   -0.00475   -0.00214   -0.00101
 38 Cu    0.00152    0.00085    0.04656
 39 Cu    0.00176    0.00133    0.04985
 40 Cu   -0.00355    0.00272   -0.03107
 41 Cu    0.00904   -0.00292   -0.01267
 42 Cu    0.01152   -0.00040   -0.01137
 43 Cu   -0.00066   -0.00325   -0.00287
 44 Cu   -0.00091   -0.00279   -0.00259
 45 Cu   -0.00014   -0.00586   -0.00265
 46 Cu   -0.00034   -0.00381    0.00323
 47 Cu   -0.00109   -0.00583    0.00543
 48 H     0.00898   -0.00454    0.00650
 49 H    -0.00850   -0.00728   -0.02557
 50 H     0.02442   -0.01613   -0.00983
 51 H    -0.02297   -0.00115   -0.00795
 52 H     0.01639   -0.00494   -0.01445
 53 H    -0.00099    0.00771   -0.00219
 54 H    -0.00240    0.00697    0.00135
 55 H     0.02201    0.01160    0.00317
 56 H     0.01706   -0.03426    0.01647
 57 H    -0.00796    0.02506    0.00608
 58 H    -0.00483   -0.00773    0.01847
 59 H    -0.00342   -0.00622    0.00431
 60 H    -0.03376   -0.00160   -0.01178
 61 H     0.01640   -0.00551   -0.04550
 62 H    -0.01747   -0.01700    0.00437
 63 H    -0.00243    0.00705   -0.00364
 64 H     0.00262    0.01049   -0.00140
 65 H    -0.02264    0.01189   -0.01230
 66 O    -0.01521    0.03383    0.01688
 67 O     0.00267   -0.00911   -0.00785
 68 O     0.01498    0.02455   -0.00535
 69 O    -0.06394    0.01781   -0.01385
 70 O    -0.02014   -0.00231   -0.02384
 71 O     0.00922    0.00720    0.02960
 72 O    -0.00739   -0.00689   -0.00383
 73 O     0.04548   -0.04208    0.00371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164257    1.477251   14.192682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447567    3.697997   14.195121    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733832    1.478570   14.203412    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020278    3.698075   14.205551    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297476    4.431198   16.337318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017019    2.210677   16.332607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728262    4.436512   16.300314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442217    2.207937   16.318820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733900    5.930551   14.203625    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020313    8.149825   14.205608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299759    5.922161   14.205510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583176    8.155200   14.195025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586797    6.662021   16.296308    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297596    8.883802   16.337278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016894    6.662172   16.332456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299822    1.470084   14.205283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583179    3.703369   14.194996    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156885    4.436226   16.290224    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586548    2.210340   16.296765    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164249    5.929176   14.192780    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447545    8.149839   14.195115    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728333    8.888950   16.300290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442082    6.659296   16.318289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156672    8.888486   16.289976    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337053    1.639984   19.652682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.365480    2.554161   18.532801    ( 0.0000,  0.0000,  0.0000)
  50 H      6.152243    2.341232   20.062884    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034304    4.526070   19.653020    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184107    4.476045   18.534710    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808255    3.882288   19.697124    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380162    4.767592   18.527488    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690928    1.448316   20.058770    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642392    3.144048   20.062632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336821    6.091532   19.652345    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364787    7.005663   18.532780    ( 0.0000,  0.0000,  0.0000)
  59 H      6.151282    6.793428   20.063480    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033606    8.976581   19.652812    ( 0.0000,  0.0000,  0.0000)
  61 H      4.184105    8.927418   18.533740    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807514    8.332788   19.697319    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379758    9.218517   18.528379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689423    5.899254   20.058522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640861    7.598082   20.061317    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485676    2.492304   19.551810    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052639    4.482623   19.553372    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345964    0.275226   19.550055    ( 0.0000,  0.0000,  0.0000)
  69 O      5.136840    2.301506   20.443921    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485584    6.943435   19.550803    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051737    8.935134   19.553809    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344833    4.726011   19.550098    ( 0.0000,  0.0000,  0.0000)
  73 O      5.138889    6.751470   20.442202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:05:16  -3.71   +inf  -269.898294    3             
iter:   2  12:05:34  -4.02  -2.98  -269.890944    3             
iter:   3  12:05:52  -4.83  -3.07  -269.874530    3             
iter:   4  12:06:10  -5.40  -3.61  -269.873874    3             
iter:   5  12:06:28  -5.43  -3.76  -269.874008    2             
iter:   6  12:06:46  -5.97  -3.80  -269.873756    2             
iter:   7  12:07:04  -5.57  -4.07  -269.873708    2             
iter:   8  12:07:22  -6.89  -4.16  -269.873661    2             
iter:   9  12:07:40  -6.02  -4.20  -269.873602    2             
iter:  10  12:07:58  -7.56  -4.58  -269.873596    2             

Converged after 10 iterations.

Dipole moment: (46.580454, -14.436220, 0.912319) |e|*Ang

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

Kinetic:       -620.958298
Potential:     +465.097534
External:        +0.000000
XC:            -124.685724
Entropy (-ST):   -0.522376
Local:          +10.934080
--------------------------
Free energy:   -270.134784
Extrapolated:  -269.873596

Fermi level: -1.57670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85533    0.23548
  0   296     -1.84510    0.23402
  0   297     -1.68510    0.18681
  0   298     -1.29527    0.01414

  1   295     -1.88673    0.23923
  1   296     -1.87653    0.23813
  1   297     -1.80991    0.22788
  1   298     -1.66414    0.17641


No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00009    0.03813
  1 Cu    0.00064    0.00109    0.04615
  2 Cu    0.00137    0.00058    0.04459
  3 Cu    0.00184    0.00112    0.04770
  4 Cu    0.00876   -0.00328   -0.01585
  5 Cu    0.01161   -0.00229   -0.01653
  6 Cu   -0.00888   -0.01268   -0.00983
  7 Cu   -0.00279   -0.00716    0.00526
  8 Cu   -0.00139   -0.00187    0.00471
  9 Cu    0.00055   -0.00162    0.00135
 10 Cu    0.00043   -0.00100    0.00378
 11 Cu   -0.00202   -0.00251    0.00099
 12 Cu   -0.00171    0.00000   -0.00441
 13 Cu    0.00056   -0.00202   -0.00730
 14 Cu    0.00061   -0.00025   -0.00881
 15 Cu   -0.00111   -0.00195   -0.00756
 16 Cu   -0.00027   -0.00033    0.04935
 17 Cu   -0.00107    0.00171    0.03842
 18 Cu    0.00075   -0.00008    0.03814
 19 Cu    0.00071    0.00123    0.04629
 20 Cu   -0.00889   -0.01280   -0.00968
 21 Cu   -0.00282   -0.00642    0.00555
 22 Cu   -0.00983    0.00439   -0.02167
 23 Cu    0.00002   -0.00183    0.00182
 24 Cu   -0.00208   -0.00111   -0.00013
 25 Cu   -0.00101   -0.00105    0.00101
 26 Cu   -0.00078   -0.00176    0.00321
 27 Cu   -0.00511   -0.00184   -0.00475
 28 Cu   -0.00215   -0.00657   -0.00790
 29 Cu    0.00381   -0.00527   -0.00524
 30 Cu   -0.00031   -0.00045    0.04930
 31 Cu   -0.00109    0.00158    0.03834
 32 Cu   -0.00967    0.00372   -0.02202
 33 Cu   -0.00373    0.00258   -0.03614
 34 Cu   -0.00150    0.00028    0.00153
 35 Cu   -0.00061   -0.00233    0.00424
 36 Cu   -0.00249   -0.00318    0.00003
 37 Cu   -0.00273    0.00204   -0.00452
 38 Cu    0.00140    0.00071    0.04461
 39 Cu    0.00175    0.00117    0.04782
 40 Cu   -0.00373    0.00246   -0.03588
 41 Cu    0.00877   -0.00355   -0.01557
 42 Cu    0.01180   -0.00163   -0.01609
 43 Cu   -0.00148   -0.00269    0.00314
 44 Cu    0.00075   -0.00086    0.00050
 45 Cu    0.00027   -0.00224   -0.01015
 46 Cu   -0.00174   -0.00407   -0.00345
 47 Cu   -0.00161   -0.00642   -0.00528
 48 H     0.00492    0.01140    0.00857
 49 H    -0.00612   -0.00303    0.00238
 50 H    -0.02482    0.01733    0.01478
 51 H    -0.01546   -0.00016   -0.02995
 52 H    -0.00469   -0.00053    0.00487
 53 H    -0.03081   -0.03149   -0.00751
 54 H    -0.01248   -0.00533    0.03116
 55 H    -0.01849   -0.01113   -0.00176
 56 H    -0.02161    0.03618   -0.01764
 57 H     0.01016    0.00605    0.00622
 58 H    -0.00598   -0.00379   -0.01791
 59 H     0.01183    0.00397   -0.01203
 60 H    -0.03293    0.00607   -0.02768
 61 H    -0.01176   -0.00042    0.04281
 62 H     0.02299    0.05504   -0.01798
 63 H    -0.00750    0.00333   -0.00313
 64 H     0.00147   -0.01597   -0.00928
 65 H     0.03422   -0.04547    0.02147
 66 O    -0.06708   -0.00786    0.00697
 67 O    -0.00638    0.00665    0.00558
 68 O    -0.01956   -0.07007    0.01582
 69 O     0.12518   -0.06327   -0.01431
 70 O    -0.04619    0.02417    0.04110
 71 O     0.03543   -0.01924   -0.04097
 72 O     0.06553    0.05167   -0.03566
 73 O    -0.05416    0.07595   -0.02125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164394    1.477815   14.193421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447876    3.698490   14.195439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734011    1.479227   14.203868    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020435    3.698613   14.205723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298003    4.432147   16.337188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017392    2.211396   16.332221    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728560    4.437561   16.300332    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442503    2.208687   16.318919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734091    5.931166   14.203921    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020435    8.150464   14.205743    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300087    5.922755   14.205877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583428    8.155658   14.195532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587149    6.663133   16.297193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298064    8.884699   16.337140    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017307    6.663080   16.332287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300144    1.470764   14.205803    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583395    3.703728   14.195541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157200    4.436888   16.290189    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587008    2.211344   16.297511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164368    5.929718   14.193393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447851    8.150451   14.195405    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728617    8.890003   16.300347    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442436    6.660281   16.318496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157068    8.889262   16.290073    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337579    1.639257   19.653820    ( 0.0000,  0.0000,  0.0000)
  49 H      7.367511    2.553845   18.533730    ( 0.0000,  0.0000,  0.0000)
  50 H      6.154006    2.342853   20.061566    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033180    4.526576   19.656922    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178771    4.478947   18.537204    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808113    3.882026   19.698400    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380199    4.764153   18.527571    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691099    1.449249   20.059315    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643978    3.146173   20.062429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337484    6.090448   19.653547    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366906    7.005489   18.533248    ( 0.0000,  0.0000,  0.0000)
  59 H      6.154073    6.794701   20.061579    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032945    8.977428   19.656784    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178840    8.930618   18.536837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807608    8.332957   19.698482    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379822    9.215319   18.528453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690490    5.900680   20.059204    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643664    7.598746   20.061844    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485509    2.490770   19.552501    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051464    4.483509   19.556043    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346158    0.273680   19.550250    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140018    2.302078   20.442762    ( 0.0000,  0.0000,  0.0000)
  70 O      7.485406    6.942421   19.552252    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050871    8.935492   19.555844    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345829    4.725590   19.550024    ( 0.0000,  0.0000,  0.0000)
  73 O      5.140332    6.753350   20.441622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:30  -4.26   +inf  -269.885917    3             
iter:   2  12:08:48  -4.32  -3.15  -269.882352    3             
iter:   3  12:09:06  -5.20  -3.25  -269.874229    2             
iter:   4  12:09:24  -6.01  -3.89  -269.874125    3             
iter:   5  12:09:42  -6.17  -4.08  -269.874008    2             
iter:   6  12:10:00  -6.59  -4.06  -269.873963    2             
iter:   7  12:10:18  -6.16  -4.33  -269.874107    2             
iter:   8  12:10:36  -7.67  -4.44  -269.874076    2             

Converged after 8 iterations.

Dipole moment: (46.569191, -14.689693, 0.911394) |e|*Ang

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

Kinetic:       -620.769656
Potential:     +464.943674
External:        +0.000000
XC:            -124.728283
Entropy (-ST):   -0.522260
Local:          +10.941318
--------------------------
Free energy:   -270.135205
Extrapolated:  -269.874076

Fermi level: -1.57626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85462    0.23545
  0   296     -1.84450    0.23399
  0   297     -1.68439    0.18669
  0   298     -1.29523    0.01419

  1   295     -1.88597    0.23919
  1   296     -1.87604    0.23812
  1   297     -1.81017    0.22802
  1   298     -1.66398    0.17656


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00013    0.03955
  1 Cu    0.00032    0.00151    0.04766
  2 Cu    0.00181    0.00060    0.04569
  3 Cu    0.00243    0.00145    0.04907
  4 Cu    0.00907   -0.00340   -0.01053
  5 Cu    0.01196   -0.00100   -0.00956
  6 Cu   -0.00915   -0.01236   -0.00349
  7 Cu   -0.00276   -0.00599    0.01168
  8 Cu   -0.00190   -0.00321    0.00231
  9 Cu   -0.00134   -0.00232   -0.00116
 10 Cu   -0.00030   -0.00316    0.00144
 11 Cu   -0.00100   -0.00290   -0.00108
 12 Cu   -0.00135   -0.00322    0.00384
 13 Cu    0.00032   -0.00670    0.00586
 14 Cu   -0.00048   -0.00337    0.00193
 15 Cu   -0.00263   -0.00697    0.00640
 16 Cu   -0.00103   -0.00034    0.05060
 17 Cu   -0.00136    0.00137    0.03938
 18 Cu    0.00114   -0.00001    0.03950
 19 Cu    0.00027    0.00098    0.04757
 20 Cu   -0.00921   -0.01251   -0.00352
 21 Cu   -0.00265   -0.00640    0.01108
 22 Cu   -0.00981    0.00395   -0.01477
 23 Cu   -0.00076   -0.00225    0.00007
 24 Cu   -0.00132   -0.00117    0.00101
 25 Cu   -0.00070   -0.00170   -0.00076
 26 Cu   -0.00076   -0.00131    0.00264
 27 Cu   -0.00382    0.00144    0.00709
 28 Cu   -0.00214   -0.00522    0.00484
 29 Cu    0.00071   -0.00024    0.00445
 30 Cu   -0.00104   -0.00037    0.05063
 31 Cu   -0.00137    0.00193    0.03970
 32 Cu   -0.00969    0.00453   -0.01422
 33 Cu   -0.00336    0.00263   -0.02893
 34 Cu   -0.00096   -0.00198    0.00042
 35 Cu   -0.00055   -0.00263    0.00110
 36 Cu   -0.00227   -0.00393    0.00656
 37 Cu   -0.00243   -0.00415    0.00385
 38 Cu    0.00176    0.00066    0.04573
 39 Cu    0.00247    0.00096    0.04899
 40 Cu   -0.00328    0.00245   -0.02917
 41 Cu    0.00906   -0.00349   -0.01036
 42 Cu    0.01197   -0.00151   -0.00999
 43 Cu   -0.00169   -0.00282    0.00090
 44 Cu   -0.00082   -0.00127    0.00115
 45 Cu   -0.00123   -0.00503    0.00128
 46 Cu   -0.00158    0.00031    0.00605
 47 Cu   -0.00065   -0.00438    0.00788
 48 H     0.00878    0.00321    0.00818
 49 H    -0.00377   -0.00549   -0.00884
 50 H     0.00064    0.00561    0.00110
 51 H    -0.01959   -0.00150   -0.01468
 52 H    -0.00159   -0.00016   -0.00056
 53 H    -0.01782   -0.01308   -0.00398
 54 H    -0.00883   -0.00400    0.01817
 55 H    -0.00190    0.00212    0.00126
 56 H    -0.00283    0.00562   -0.00322
 57 H     0.00227    0.01289    0.00558
 58 H    -0.00148   -0.00753    0.00018
 59 H     0.00459   -0.00157   -0.00606
 60 H    -0.03332    0.00433   -0.01492
 61 H    -0.00493    0.00150    0.00553
 62 H     0.00416    0.02240   -0.00722
 63 H    -0.00498    0.00212   -0.00271
 64 H     0.00697   -0.00315   -0.00417
 65 H     0.01138   -0.01481    0.00499
 66 O    -0.03370    0.01336    0.00880
 67 O     0.00427   -0.01466   -0.00133
 68 O    -0.00097   -0.00659   -0.00519
 69 O     0.02265   -0.02104   -0.01908
 70 O    -0.02650    0.00468   -0.00232
 71 O     0.02876   -0.01861   -0.00160
 72 O     0.02307    0.02988   -0.02481
 73 O     0.01238    0.00645   -0.00642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164170    1.477247   14.193307    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447537    3.698039   14.195214    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733896    1.478660   14.203773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020318    3.698136   14.205565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297687    4.431483   16.337691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017279    2.210485   16.333090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728354    4.436779   16.300469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442159    2.207754   16.319793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733925    5.930720   14.203815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020310    8.150080   14.205817    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299876    5.922357   14.205644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583257    8.155369   14.195536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586621    6.662799   16.297534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297717    8.883853   16.337727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017208    6.662647   16.332838    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299912    1.470276   14.205569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583270    3.703385   14.195368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156861    4.436262   16.291039    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586554    2.210554   16.297654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164175    5.929210   14.193245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447564    8.150018   14.195419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728333    8.889040   16.300398    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442157    6.659897   16.319235    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156844    8.888514   16.291030    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338139    1.641029   19.654681    ( 0.0000,  0.0000,  0.0000)
  49 H      7.366099    2.553129   18.532081    ( 0.0000,  0.0000,  0.0000)
  50 H      6.153852    2.342623   20.061852    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032306    4.526085   19.653470    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180311    4.477963   18.536393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.807611    3.882695   19.697369    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379784    4.764850   18.527572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691094    1.448842   20.059260    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643362    3.145911   20.062371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337501    6.093236   19.654096    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365724    7.004498   18.532913    ( 0.0000,  0.0000,  0.0000)
  59 H      6.153571    6.794058   20.061652    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031320    8.977175   19.653242    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180097    8.929617   18.536029    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807403    8.334114   19.697741    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379647    9.216335   18.527702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.690903    5.899827   20.058750    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643720    7.597324   20.062207    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484528    2.493016   19.552692    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050024    4.481934   19.554536    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346402    0.274333   19.549426    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140517    2.300458   20.442585    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484702    6.943546   19.550712    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050493    8.934090   19.554914    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345917    4.726128   19.549319    ( 0.0000,  0.0000,  0.0000)
  73 O      5.140823    6.753295   20.441778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:11:08  -4.45   +inf  -269.882587    3             
iter:   2  12:11:26  -4.51  -3.22  -269.880166    3             
iter:   3  12:11:44  -5.28  -3.37  -269.874509    2             
iter:   4  12:12:02  -5.79  -3.85  -269.874405    3             
iter:   5  12:12:20  -5.86  -4.00  -269.874386    3             
iter:   6  12:12:38  -6.62  -4.23  -269.874325    2             
iter:   7  12:12:56  -6.02  -4.36  -269.874276    2             
iter:   8  12:13:14  -7.42  -4.55  -269.874259    2             

Converged after 8 iterations.

Dipole moment: (46.586635, -14.433947, 0.913518) |e|*Ang

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

Kinetic:       -620.433720
Potential:     +464.639627
External:        +0.000000
XC:            -124.754746
Entropy (-ST):   -0.522452
Local:          +10.935806
--------------------------
Free energy:   -270.135485
Extrapolated:  -269.874259

Fermi level: -1.57509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85352    0.23546
  0   296     -1.84364    0.23404
  0   297     -1.68365    0.18689
  0   298     -1.29339    0.01410

  1   295     -1.88490    0.23920
  1   296     -1.87499    0.23813
  1   297     -1.80874    0.22796
  1   298     -1.66231    0.17630


No gap

Forces in eV/Ang:
  0 Cu    0.00075    0.00031    0.04093
  1 Cu    0.00108    0.00123    0.04892
  2 Cu    0.00095    0.00104    0.04783
  3 Cu    0.00125    0.00126    0.05078
  4 Cu    0.00846   -0.00412   -0.01620
  5 Cu    0.01054   -0.00171   -0.01533
  6 Cu   -0.00788   -0.01319   -0.01048
  7 Cu   -0.00206   -0.00676    0.00591
  8 Cu   -0.00045   -0.00193    0.00096
  9 Cu    0.00160   -0.00082    0.00254
 10 Cu    0.00043   -0.00026    0.00331
 11 Cu   -0.00184   -0.00110    0.00280
 12 Cu   -0.00434    0.00203   -0.00491
 13 Cu   -0.00112   -0.00147   -0.00604
 14 Cu    0.00163    0.00301   -0.01145
 15 Cu    0.00228   -0.00141   -0.00714
 16 Cu    0.00022   -0.00063    0.05191
 17 Cu   -0.00094    0.00147    0.04143
 18 Cu    0.00069   -0.00032    0.04055
 19 Cu    0.00107    0.00099    0.04873
 20 Cu   -0.00788   -0.01193   -0.00866
 21 Cu   -0.00215   -0.00626    0.00533
 22 Cu   -0.00931    0.00428   -0.02161
 23 Cu    0.00003   -0.00045    0.00449
 24 Cu   -0.00093   -0.00169    0.00117
 25 Cu   -0.00090    0.00008    0.00313
 26 Cu   -0.00099   -0.00235    0.00149
 27 Cu   -0.00303   -0.00321   -0.01144
 28 Cu   -0.00355   -0.00467   -0.00686
 29 Cu   -0.00025   -0.00493   -0.00594
 30 Cu    0.00018    0.00002    0.05245
 31 Cu   -0.00095    0.00176    0.04134
 32 Cu   -0.00928    0.00385   -0.02103
 33 Cu   -0.00438    0.00158   -0.03630
 34 Cu   -0.00168   -0.00101    0.00101
 35 Cu   -0.00119   -0.00084    0.00203
 36 Cu   -0.00022    0.00037   -0.00728
 37 Cu   -0.00347    0.00008    0.00216
 38 Cu    0.00096    0.00038    0.04737
 39 Cu    0.00126    0.00095    0.05049
 40 Cu   -0.00444    0.00277   -0.03455
 41 Cu    0.00855   -0.00300   -0.01504
 42 Cu    0.01067   -0.00141   -0.01599
 43 Cu   -0.00081   -0.00020    0.00407
 44 Cu    0.00050   -0.00195    0.00052
 45 Cu    0.00172   -0.00317   -0.00739
 46 Cu    0.00128   -0.00434   -0.00534
 47 Cu   -0.00106   -0.00646   -0.00696
 48 H    -0.01563    0.04342    0.00423
 49 H    -0.00419   -0.00470    0.03390
 50 H     0.01166    0.00066   -0.00496
 51 H    -0.04652   -0.00354   -0.01728
 52 H     0.00335   -0.00625   -0.01525
 53 H    -0.01830   -0.00960   -0.00550
 54 H    -0.00979    0.00340   -0.00323
 55 H    -0.00594   -0.02028   -0.00824
 56 H     0.01143   -0.02651    0.00930
 57 H     0.01307    0.00036    0.00343
 58 H    -0.00989   -0.00362   -0.03991
 59 H     0.01564    0.00601   -0.01087
 60 H    -0.00225   -0.00013   -0.01974
 61 H     0.00180   -0.00448    0.00841
 62 H     0.00004    0.02020   -0.00970
 63 H    -0.00764    0.00806   -0.00962
 64 H     0.01246    0.01570    0.00639
 65 H    -0.00279    0.00519   -0.00487
 66 O    -0.00757   -0.03290   -0.02298
 67 O     0.04819   -0.00298    0.02413
 68 O    -0.00575   -0.00352    0.01334
 69 O    -0.00428    0.03283   -0.01165
 70 O    -0.02351    0.01391    0.05498
 71 O    -0.00075   -0.00848   -0.00566
 72 O     0.02076    0.02688    0.00286
 73 O    -0.01490   -0.04381   -0.00582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163252    1.474742   14.192821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446331    3.696078   14.194609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733452    1.476290   14.203683    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019656    3.696023   14.205232    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295961    4.428845   16.339090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016577    2.206630   16.335802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727589    4.433773   16.299766    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440979    2.203821   16.322254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733258    5.928820   14.203805    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019707    8.148235   14.206202    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298866    5.920683   14.204993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582432    8.153894   14.195586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584266    6.660870   16.297359    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295963    8.879956   16.339245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016621    6.660212   16.334332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298750    1.468119   14.204704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582590    3.701876   14.194807    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155449    4.433677   16.293389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584409    2.207243   16.298143    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163338    5.927134   14.192938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446447    8.147997   14.195511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727283    8.884800   16.299767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441121    6.657709   16.321310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155766    8.884854   16.293819    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338787    1.651418   19.658082    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359625    2.550135   18.529826    ( 0.0000,  0.0000,  0.0000)
  50 H      6.153616    2.341617   20.062580    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026574    4.523600   19.637131    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188193    4.472490   18.531938    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804919    3.885540   19.692236    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377414    4.768951   18.527213    ( 0.0000,  0.0000,  0.0000)
  55 H      4.689943    1.443879   20.057812    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641800    3.142478   20.062729    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339012    6.103083   19.656223    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359476    7.000550   18.528113    ( 0.0000,  0.0000,  0.0000)
  59 H      6.151091    6.792079   20.061713    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027312    8.975727   19.636291    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186777    8.924189   18.533552    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806504    8.339924   19.693665    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378292    9.221928   18.524863    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692787    5.897016   20.057343    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642868    7.592567   20.062722    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481109    2.499674   19.549494    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048450    4.475313   19.549923    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347180    0.277300   19.546380    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140236    2.297234   20.442254    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480132    6.950429   19.548912    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047558    8.927851   19.549885    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347209    4.729547   19.547089    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141442    6.748148   20.442157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:46  -3.61   +inf  -269.877886    3             
iter:   2  12:14:04  -4.86  -3.36  -269.876183    3             
iter:   3  12:14:22  -5.23  -3.42  -269.875784    3             
iter:   4  12:14:40  -4.98  -3.45  -269.874687    3             
iter:   5  12:14:58  -5.43  -3.65  -269.874005    3             
iter:   6  12:15:16  -5.53  -3.83  -269.874041    3             
iter:   7  12:15:34  -5.37  -3.91  -269.874501    3             
iter:   8  12:15:52  -6.26  -4.04  -269.874325    2             
iter:   9  12:16:11  -5.61  -4.09  -269.873959    3             
iter:  10  12:16:29  -7.00  -4.43  -269.873971    2             
iter:  11  12:16:47  -7.03  -4.50  -269.873921    2             
iter:  12  12:17:05  -7.11  -4.59  -269.873942    2             
iter:  13  12:17:23  -7.36  -4.77  -269.873915    2             
iter:  14  12:17:41  -7.85  -4.80  -269.873930    2             

Converged after 14 iterations.

Dipole moment: (46.659886, -13.246395, 0.910511) |e|*Ang

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

Kinetic:       -620.975232
Potential:     +465.084463
External:        +0.000000
XC:            -124.660911
Entropy (-ST):   -0.522339
Local:          +10.938920
--------------------------
Free energy:   -270.135099
Extrapolated:  -269.873930

Fermi level: -1.57822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85661    0.23545
  0   296     -1.84728    0.23412
  0   297     -1.68746    0.18721
  0   298     -1.29658    0.01411

  1   295     -1.88877    0.23928
  1   296     -1.87867    0.23819
  1   297     -1.81153    0.22789
  1   298     -1.66532    0.17624


No gap

Forces in eV/Ang:
  0 Cu    0.00081    0.00001    0.03641
  1 Cu    0.00029    0.00115    0.04469
  2 Cu    0.00164    0.00068    0.04274
  3 Cu    0.00213    0.00105    0.04626
  4 Cu    0.00817   -0.00544   -0.01325
  5 Cu    0.01143   -0.00310   -0.01340
  6 Cu   -0.00963   -0.01369   -0.00849
  7 Cu   -0.00406   -0.00848    0.00631
  8 Cu    0.00045    0.00293    0.01427
  9 Cu    0.00119   -0.00406    0.01382
 10 Cu   -0.00364    0.00498    0.00958
 11 Cu   -0.00136   -0.00276    0.00803
 12 Cu    0.00122   -0.00303   -0.01054
 13 Cu   -0.00295    0.00143   -0.01593
 14 Cu   -0.00385   -0.00256   -0.01110
 15 Cu   -0.00291    0.00201   -0.01799
 16 Cu   -0.00063   -0.00034    0.04778
 17 Cu   -0.00105    0.00180    0.03646
 18 Cu    0.00090   -0.00005    0.03665
 19 Cu    0.00033    0.00126    0.04459
 20 Cu   -0.00979   -0.01316   -0.00732
 21 Cu   -0.00399   -0.00824    0.00714
 22 Cu   -0.01013    0.00248   -0.01994
 23 Cu   -0.00187   -0.00105    0.00733
 24 Cu   -0.00175   -0.00338   -0.00142
 25 Cu    0.00025   -0.00363    0.00786
 26 Cu    0.00083   -0.00297    0.00655
 27 Cu    0.00511   -0.01196   -0.00621
 28 Cu    0.00143    0.00366   -0.00945
 29 Cu   -0.00349   -0.01014   -0.00850
 30 Cu   -0.00054   -0.00032    0.04745
 31 Cu   -0.00102    0.00157    0.03653
 32 Cu   -0.01006    0.00231   -0.02055
 33 Cu   -0.00429    0.00046   -0.03370
 34 Cu    0.00129    0.00287    0.01111
 35 Cu   -0.00102   -0.00421    0.01369
 36 Cu   -0.00145   -0.00462   -0.02060
 37 Cu    0.00374   -0.00002   -0.00844
 38 Cu    0.00165    0.00062    0.04299
 39 Cu    0.00213    0.00128    0.04612
 40 Cu   -0.00423    0.00112   -0.03250
 41 Cu    0.00830   -0.00476   -0.01212
 42 Cu    0.01144   -0.00290   -0.01345
 43 Cu   -0.00035   -0.00103    0.01312
 44 Cu   -0.00033   -0.00215    0.00415
 45 Cu   -0.00210    0.00413   -0.00763
 46 Cu   -0.00380   -0.01140   -0.01305
 47 Cu   -0.00340    0.00128   -0.01923
 48 H    -0.02371    0.03894   -0.01298
 49 H    -0.00045    0.00764   -0.00532
 50 H    -0.00100    0.00605   -0.01239
 51 H     0.05107   -0.01219    0.01178
 52 H    -0.00131   -0.00914    0.02618
 53 H     0.01878    0.04900    0.00033
 54 H    -0.00542    0.02269   -0.07058
 55 H     0.02677    0.03631    0.01471
 56 H     0.00394   -0.02160    0.00062
 57 H    -0.02672    0.03755   -0.00242
 58 H     0.00189    0.01285    0.03060
 59 H     0.07183    0.01240   -0.02810
 60 H    -0.00318   -0.01016    0.02426
 61 H     0.01264   -0.00625   -0.02506
 62 H    -0.03182   -0.03009   -0.00359
 63 H    -0.01641    0.00949   -0.01811
 64 H    -0.01461   -0.02807   -0.00458
 65 H    -0.00251   -0.01011    0.00192
 66 O     0.02385   -0.06610    0.02928
 67 O    -0.02541    0.04247   -0.01050
 68 O     0.02420    0.06181    0.01268
 69 O    -0.04364   -0.03020   -0.02924
 70 O     0.02978   -0.05866   -0.01366
 71 O     0.02293    0.02859    0.03392
 72 O    -0.02916   -0.03583    0.06143
 73 O    -0.08162    0.02371    0.01354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163808    1.476260   14.193115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447062    3.697267   14.194976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733721    1.477726   14.203738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020057    3.697304   14.205434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297007    4.430445   16.338242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017003    2.208967   16.334158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728053    4.435595   16.300192    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441694    2.206205   16.320762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733662    5.929972   14.203811    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020073    8.149353   14.205969    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299478    5.921698   14.205387    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582932    8.154788   14.195556    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585694    6.662039   16.297465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297026    8.882319   16.338324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016977    6.661688   16.333426    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299454    1.469427   14.205228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583002    3.702791   14.195147    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156305    4.435244   16.291965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585709    2.209250   16.297847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163845    5.928392   14.193124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447125    8.149222   14.195455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727919    8.887370   16.300149    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441749    6.659036   16.320052    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156420    8.887073   16.292128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338394    1.645120   19.656021    ( 0.0000,  0.0000,  0.0000)
  49 H      7.363550    2.551950   18.531193    ( 0.0000,  0.0000,  0.0000)
  50 H      6.153759    2.342227   20.062139    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030049    4.525106   19.647036    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183415    4.475808   18.534638    ( 0.0000,  0.0000,  0.0000)
  53 H      0.806551    3.883815   19.695348    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378851    4.766465   18.527430    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690641    1.446887   20.058690    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642747    3.144559   20.062512    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338096    6.097114   19.654933    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363263    7.002943   18.531023    ( 0.0000,  0.0000,  0.0000)
  59 H      6.152594    6.793278   20.061676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029742    8.976605   19.646567    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182728    8.927479   18.535053    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807049    8.336402   19.696135    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379113    9.218538   18.526584    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691645    5.898720   20.058196    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643385    7.595451   20.062410    ( 0.0000,  0.0000,  0.0000)
  66 O      7.483182    2.495638   19.551433    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049404    4.479326   19.552720    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346708    0.275501   19.548226    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140407    2.299188   20.442455    ( 0.0000,  0.0000,  0.0000)
  70 O      7.482903    6.946257   19.550003    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049337    8.931633   19.552934    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346426    4.727474   19.548441    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141067    6.751268   20.441927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:18:12  -4.00   +inf  -269.876697    3             
iter:   2  12:18:30  -5.12  -3.49  -269.875719    3             
iter:   3  12:18:49  -5.84  -3.59  -269.875227    2             
iter:   4  12:19:07  -5.39  -3.70  -269.874851    3             
iter:   5  12:19:25  -5.90  -3.91  -269.874775    3             
iter:   6  12:19:43  -6.00  -4.08  -269.874769    3             
iter:   7  12:20:01  -6.07  -4.15  -269.874699    2             
iter:   8  12:20:19  -7.12  -4.31  -269.874681    2             
iter:   9  12:20:37  -6.99  -4.47  -269.874660    2             
iter:  10  12:20:55  -6.68  -4.44  -269.874676    2             
iter:  11  12:21:13  -7.61  -4.77  -269.874673    2             

Converged after 11 iterations.

Dipole moment: (46.616690, -13.967572, 0.911885) |e|*Ang

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

Kinetic:       -620.856674
Potential:     +465.001623
External:        +0.000000
XC:            -124.699049
Entropy (-ST):   -0.522354
Local:          +10.940604
--------------------------
Free energy:   -270.135850
Extrapolated:  -269.874673

Fermi level: -1.57676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85526    0.23547
  0   296     -1.84551    0.23407
  0   297     -1.68557    0.18700
  0   298     -1.29521    0.01412

  1   295     -1.88690    0.23924
  1   296     -1.87691    0.23816
  1   297     -1.81030    0.22794
  1   298     -1.66403    0.17632


No gap

Forces in eV/Ang:
  0 Cu    0.00084    0.00010    0.03758
  1 Cu    0.00042    0.00137    0.04562
  2 Cu    0.00158    0.00078    0.04380
  3 Cu    0.00205    0.00129    0.04711
  4 Cu    0.00858   -0.00444   -0.01326
  5 Cu    0.01146   -0.00213   -0.01303
  6 Cu   -0.00927   -0.01309   -0.00762
  7 Cu   -0.00333   -0.00726    0.00748
  8 Cu   -0.00039    0.00010    0.00929
  9 Cu    0.00064   -0.00295    0.00810
 10 Cu   -0.00163    0.00130    0.00725
 11 Cu   -0.00158   -0.00260    0.00534
 12 Cu   -0.00041   -0.00177   -0.00523
 13 Cu   -0.00154   -0.00075   -0.00892
 14 Cu   -0.00213   -0.00231   -0.00687
 15 Cu   -0.00177   -0.00051   -0.00917
 16 Cu   -0.00058   -0.00045    0.04881
 17 Cu   -0.00109    0.00158    0.03753
 18 Cu    0.00088   -0.00018    0.03764
 19 Cu    0.00046    0.00108    0.04578
 20 Cu   -0.00941   -0.01292   -0.00697
 21 Cu   -0.00324   -0.00728    0.00761
 22 Cu   -0.00994    0.00322   -0.01907
 23 Cu   -0.00102   -0.00177    0.00567
 24 Cu   -0.00173   -0.00221    0.00121
 25 Cu   -0.00050   -0.00253    0.00557
 26 Cu   -0.00012   -0.00241    0.00575
 27 Cu    0.00045   -0.00597   -0.00261
 28 Cu    0.00076   -0.00151   -0.00564
 29 Cu   -0.00012   -0.00727   -0.00487
 30 Cu   -0.00053   -0.00022    0.04857
 31 Cu   -0.00106    0.00176    0.03759
 32 Cu   -0.00976    0.00339   -0.01918
 33 Cu   -0.00395    0.00149   -0.03302
 34 Cu   -0.00037    0.00084    0.00692
 35 Cu   -0.00095   -0.00331    0.00872
 36 Cu   -0.00152   -0.00320   -0.00865
 37 Cu    0.00005   -0.00076   -0.00324
 38 Cu    0.00159    0.00052    0.04390
 39 Cu    0.00203    0.00106    0.04724
 40 Cu   -0.00383    0.00181   -0.03243
 41 Cu    0.00862   -0.00412   -0.01261
 42 Cu    0.01155   -0.00226   -0.01322
 43 Cu   -0.00091   -0.00186    0.00869
 44 Cu   -0.00005   -0.00160    0.00358
 45 Cu   -0.00176    0.00033   -0.00731
 46 Cu   -0.00346   -0.00750   -0.00546
 47 Cu   -0.00318   -0.00289   -0.00832
 48 H    -0.01976    0.03597   -0.00344
 49 H     0.00087    0.00213    0.01958
 50 H     0.00703    0.00338   -0.00842
 51 H    -0.00573   -0.00572    0.00066
 52 H    -0.00157   -0.00523    0.00402
 53 H    -0.00251    0.01153   -0.00081
 54 H    -0.00635    0.00969   -0.02919
 55 H     0.00843    0.00461    0.00107
 56 H     0.00984   -0.02266    0.00543
 57 H    -0.00377    0.01000    0.00042
 58 H    -0.00182    0.00473   -0.01039
 59 H     0.03929    0.00979   -0.01803
 60 H    -0.00120   -0.00435    0.00526
 61 H     0.00349   -0.00337   -0.00313
 62 H    -0.01132   -0.00234   -0.00534
 63 H    -0.01043    0.00514   -0.01184
 64 H     0.00214    0.00030    0.00278
 65 H    -0.00237    0.00288   -0.00454
 66 O     0.00820   -0.05100   -0.00143
 67 O     0.03000    0.00574    0.00220
 68 O     0.00288    0.01777    0.01137
 69 O    -0.01877    0.01617   -0.01586
 70 O    -0.00251   -0.01456    0.03975
 71 O     0.01159   -0.00016   -0.00113
 72 O     0.00363    0.00653    0.01756
 73 O    -0.03955   -0.02147   -0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163511    1.475795   14.194048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446794    3.696661   14.195505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733455    1.477359   14.204318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019805    3.696707   14.205643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296773    4.429768   16.338005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016788    2.208111   16.333974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727652    4.434735   16.299814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441193    2.205351   16.320770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733402    5.929466   14.204143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019776    8.148927   14.206038    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299325    5.921220   14.205556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582840    8.154363   14.196166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585302    6.661458   16.297965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296855    8.881610   16.338162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016900    6.660837   16.333343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299295    1.469181   14.205626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582869    3.702184   14.195855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155952    4.434426   16.292179    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585381    2.208569   16.297886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163534    5.927814   14.193870    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446859    8.148800   14.195827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727462    8.886695   16.299601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441189    6.658228   16.320240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156056    8.886320   16.292508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337328    1.646813   19.657547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.362779    2.550123   18.531293    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156077    2.342175   20.059769    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030883    4.524779   19.646391    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183917    4.475311   18.534924    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804554    3.886705   19.695611    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376434    4.767983   18.526976    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691671    1.446587   20.057849    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643807    3.143609   20.061731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337682    6.097743   19.656503    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362518    7.001107   18.529811    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156215    6.793195   20.058899    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029158    8.976712   19.646333    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183375    8.927199   18.534505    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804920    8.339096   19.696182    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376602    9.220037   18.526819    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692223    5.897434   20.056952    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644266    7.594390   20.061646    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481732    2.494539   19.550540    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050024    4.478588   19.552487    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345646    0.278245   19.548277    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140282    2.298293   20.441450    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480452    6.946811   19.551076    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050603    8.930559   19.553194    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345468    4.729593   19.549011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141179    6.750077   20.441285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:21:45  -4.56   +inf  -269.875955    3             
iter:   2  12:22:03  -5.88  -3.74  -269.875545    3             
iter:   3  12:22:21  -5.32  -3.83  -269.875320    3             
iter:   4  12:22:39  -5.60  -3.86  -269.875349    3             
iter:   5  12:22:57  -5.92  -3.87  -269.874965    3             
iter:   6  12:23:15  -5.99  -4.20  -269.874965    3             
iter:   7  12:23:33  -6.43  -4.26  -269.874874    2             
iter:   8  12:23:51  -6.94  -4.40  -269.874863    2             
iter:   9  12:24:09  -7.00  -4.54  -269.874887    2             
iter:  10  12:24:27  -8.01  -4.84  -269.874891    2             

Converged after 10 iterations.

Dipole moment: (46.603533, -13.743303, 0.907028) |e|*Ang

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

Kinetic:       -620.911390
Potential:     +465.032666
External:        +0.000000
XC:            -124.668969
Entropy (-ST):   -0.522375
Local:          +10.933989
--------------------------
Free energy:   -270.136079
Extrapolated:  -269.874891

Fermi level: -1.58067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85900    0.23544
  0   296     -1.84921    0.23404
  0   297     -1.68919    0.18687
  0   298     -1.29936    0.01415

  1   295     -1.89085    0.23924
  1   296     -1.88083    0.23816
  1   297     -1.81398    0.22790
  1   298     -1.66811    0.17642


No gap

Forces in eV/Ang:
  0 Cu    0.00082    0.00034    0.03835
  1 Cu    0.00045    0.00138    0.04659
  2 Cu    0.00153    0.00102    0.04479
  3 Cu    0.00198    0.00131    0.04818
  4 Cu    0.00804   -0.00493   -0.01279
  5 Cu    0.01096   -0.00180   -0.01150
  6 Cu   -0.00884   -0.01322   -0.00726
  7 Cu   -0.00349   -0.00698    0.00830
  8 Cu    0.00031   -0.00052    0.00122
  9 Cu    0.00081   -0.00152    0.00231
 10 Cu   -0.00106    0.00099    0.00132
 11 Cu   -0.00071   -0.00063    0.00212
 12 Cu   -0.00155   -0.00334   -0.00531
 13 Cu   -0.00035   -0.00043   -0.00710
 14 Cu    0.00020   -0.00113   -0.00764
 15 Cu   -0.00079   -0.00003   -0.00712
 16 Cu   -0.00051   -0.00075    0.04967
 17 Cu   -0.00101    0.00153    0.03848
 18 Cu    0.00084   -0.00039    0.03847
 19 Cu    0.00042    0.00103    0.04644
 20 Cu   -0.00893   -0.01276   -0.00596
 21 Cu   -0.00340   -0.00770    0.00808
 22 Cu   -0.00958    0.00248   -0.01794
 23 Cu   -0.00057   -0.00014    0.00285
 24 Cu   -0.00024   -0.00230   -0.00040
 25 Cu   -0.00044   -0.00124    0.00283
 26 Cu   -0.00112   -0.00258    0.00005
 27 Cu   -0.00002   -0.00595   -0.00140
 28 Cu   -0.00144    0.00120   -0.00515
 29 Cu   -0.00260   -0.00546   -0.00683
 30 Cu   -0.00046    0.00006    0.04957
 31 Cu   -0.00103    0.00180    0.03870
 32 Cu   -0.00953    0.00330   -0.01760
 33 Cu   -0.00421    0.00075   -0.03184
 34 Cu   -0.00070   -0.00123    0.00252
 35 Cu   -0.00148   -0.00113    0.00160
 36 Cu   -0.00164   -0.00416   -0.00676
 37 Cu   -0.00087   -0.00109   -0.00344
 38 Cu    0.00158    0.00026    0.04490
 39 Cu    0.00199    0.00099    0.04802
 40 Cu   -0.00425    0.00124   -0.03075
 41 Cu    0.00820   -0.00432   -0.01183
 42 Cu    0.01091   -0.00272   -0.01198
 43 Cu   -0.00044   -0.00028    0.00238
 44 Cu   -0.00007   -0.00242   -0.00015
 45 Cu    0.00136    0.00048   -0.00292
 46 Cu    0.00042   -0.00598   -0.00771
 47 Cu   -0.00284   -0.00097   -0.00906
 48 H     0.01178   -0.01067    0.00043
 49 H    -0.00393    0.00183   -0.01527
 50 H    -0.02487   -0.00280    0.00742
 51 H    -0.00602   -0.00527    0.00026
 52 H     0.00297   -0.00668   -0.00937
 53 H    -0.00113    0.01541    0.00289
 54 H    -0.00485    0.01472   -0.00427
 55 H    -0.00726   -0.01739   -0.00760
 56 H    -0.00196   -0.02326    0.00556
 57 H    -0.01880    0.03260    0.00539
 58 H    -0.00261    0.00650    0.03432
 59 H    -0.00659    0.00466    0.00381
 60 H     0.06007   -0.00837   -0.00185
 61 H     0.00322   -0.00633    0.02227
 62 H     0.00288    0.02014   -0.00332
 63 H    -0.00615    0.01346   -0.02198
 64 H     0.00556    0.01395    0.00959
 65 H    -0.00626   -0.00779    0.00073
 66 O    -0.02786    0.02794    0.02946
 67 O     0.00629    0.01661    0.01167
 68 O     0.00372   -0.02297    0.01873
 69 O     0.04886    0.03544   -0.01406
 70 O     0.02025   -0.03060   -0.03471
 71 O    -0.07238    0.01941   -0.02382
 72 O    -0.00041   -0.00652   -0.01133
 73 O     0.01359   -0.02107   -0.02205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163089    1.475027   14.195586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446426    3.695542   14.196564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732915    1.476824   14.205323    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019331    3.695656   14.206149    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296307    4.428330   16.337193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016361    2.206712   16.333058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726961    4.433160   16.298687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440273    2.203980   16.320032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732925    5.928587   14.204843    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019256    8.148019   14.206093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299010    5.920293   14.206010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582606    8.153469   14.197102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584754    6.659930   16.298452    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296501    8.880562   16.337504    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016529    6.658999   16.332682    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298968    1.468679   14.206449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582535    3.701091   14.197101    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155229    4.432771   16.291918    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584851    2.207309   16.297366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163033    5.926833   14.195157    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446431    8.147927   14.196415    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726790    8.885653   16.298497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440235    6.656378   16.319791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155195    8.885083   16.292288    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336680    1.647498   19.659636    ( 0.0000,  0.0000,  0.0000)
  49 H      7.361071    2.547611   18.529836    ( 0.0000,  0.0000,  0.0000)
  50 H      6.157451    2.341670   20.056628    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031714    4.523952   19.645464    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185579    4.473596   18.534542    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800822    3.891465   19.696461    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372178    4.772160   18.526824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692765    1.444657   20.055931    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644870    3.140811   20.060662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.335691    6.100026   19.659109    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360908    6.998948   18.530145    ( 0.0000,  0.0000,  0.0000)
  59 H      6.161038    6.793222   20.054963    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031698    8.976289   19.646000    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185353    8.925819   18.534757    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801588    8.344375   19.696005    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372042    9.223967   18.526346    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693114    5.895713   20.055504    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644651    7.592553   20.060271    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477838    2.495346   19.551390    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053037    4.478757   19.552265    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344244    0.281199   19.549360    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142485    2.298759   20.439466    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478643    6.945981   19.550227    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049699    8.930350   19.551420    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344383    4.733363   19.548217    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141375    6.746431   20.439214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:59  -4.03   +inf  -269.884778    3             
iter:   2  12:25:17  -4.46  -3.16  -269.881671    2             
iter:   3  12:25:35  -5.31  -3.25  -269.875776    2             
iter:   4  12:25:53  -4.61  -3.61  -269.875864    3             
iter:   5  12:26:11  -5.77  -3.74  -269.874806    2             
iter:   6  12:26:29  -5.63  -4.00  -269.874711    2             
iter:   7  12:26:47  -6.33  -4.18  -269.874717    3             
iter:   8  12:27:05  -6.98  -4.23  -269.874665    2             
iter:   9  12:27:24  -6.94  -4.38  -269.874621    2             
iter:  10  12:27:42  -7.45  -4.50  -269.874616    2             

Converged after 10 iterations.

Dipole moment: (46.578135, -13.494492, 0.905447) |e|*Ang

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

Kinetic:       -620.657069
Potential:     +464.824199
External:        +0.000000
XC:            -124.724009
Entropy (-ST):   -0.522450
Local:          +10.943489
--------------------------
Free energy:   -270.135841
Extrapolated:  -269.874616

Fermi level: -1.58242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86081    0.23545
  0   296     -1.85039    0.23396
  0   297     -1.69027    0.18656
  0   298     -1.30155    0.01421

  1   295     -1.89290    0.23927
  1   296     -1.88248    0.23815
  1   297     -1.81560    0.22787
  1   298     -1.67029    0.17664


No gap

Forces in eV/Ang:
  0 Cu    0.00120   -0.00014    0.03498
  1 Cu    0.00032    0.00124    0.04321
  2 Cu    0.00173    0.00043    0.04138
  3 Cu    0.00253    0.00113    0.04487
  4 Cu    0.00755   -0.00544   -0.00835
  5 Cu    0.01045   -0.00182   -0.00632
  6 Cu   -0.00887   -0.01353   -0.00296
  7 Cu   -0.00399   -0.00666    0.01187
  8 Cu    0.00048   -0.00062   -0.01051
  9 Cu   -0.00041    0.00081   -0.00561
 10 Cu   -0.00008    0.00026   -0.00708
 11 Cu    0.00071    0.00146   -0.00256
 12 Cu   -0.00086    0.00063   -0.00343
 13 Cu   -0.00228    0.00029   -0.00540
 14 Cu    0.00122    0.00075   -0.00165
 15 Cu    0.00312    0.00044   -0.00303
 16 Cu   -0.00089   -0.00018    0.04619
 17 Cu   -0.00143    0.00160    0.03500
 18 Cu    0.00125    0.00011    0.03492
 19 Cu    0.00041    0.00121    0.04295
 20 Cu   -0.00880   -0.01319   -0.00388
 21 Cu   -0.00407   -0.00830    0.01090
 22 Cu   -0.00941    0.00135   -0.01297
 23 Cu   -0.00041   -0.00085   -0.00274
 24 Cu    0.00198   -0.00006   -0.00197
 25 Cu    0.00055   -0.00147   -0.00005
 26 Cu   -0.00195   -0.00185   -0.00600
 27 Cu   -0.00021   -0.00535   -0.00413
 28 Cu   -0.00458   -0.00404   -0.00139
 29 Cu   -0.00179    0.00012   -0.00251
 30 Cu   -0.00101   -0.00057    0.04609
 31 Cu   -0.00142    0.00179    0.03520
 32 Cu   -0.00940    0.00294   -0.01224
 33 Cu   -0.00446   -0.00020   -0.02535
 34 Cu   -0.00059   -0.00277   -0.00500
 35 Cu   -0.00119    0.00080   -0.00705
 36 Cu   -0.00185    0.00069   -0.00562
 37 Cu   -0.00171    0.00019    0.00648
 38 Cu    0.00155    0.00081    0.04145
 39 Cu    0.00246    0.00119    0.04461
 40 Cu   -0.00454    0.00016   -0.02667
 41 Cu    0.00757   -0.00523   -0.01013
 42 Cu    0.01053   -0.00349   -0.00682
 43 Cu   -0.00022   -0.00087   -0.00493
 44 Cu   -0.00097   -0.00132   -0.00462
 45 Cu    0.00286   -0.00347   -0.00278
 46 Cu    0.00134   -0.00147   -0.00276
 47 Cu    0.00035   -0.00555   -0.00113
 48 H    -0.01804    0.03504   -0.00081
 49 H    -0.00020    0.00540    0.03245
 50 H     0.00559    0.00709    0.00055
 51 H     0.06592   -0.00344   -0.00643
 52 H     0.00623   -0.00499   -0.00452
 53 H     0.02130    0.03969   -0.00592
 54 H     0.00033    0.01529   -0.02582
 55 H     0.02154    0.04291    0.02273
 56 H    -0.01540    0.01800   -0.00901
 57 H     0.02372   -0.02959    0.00829
 58 H    -0.00456    0.00812   -0.01043
 59 H    -0.06405   -0.01266    0.02692
 60 H    -0.02819   -0.00204   -0.00586
 61 H    -0.00177   -0.00505   -0.02420
 62 H    -0.00824   -0.00037    0.00833
 63 H    -0.00122    0.01878    0.01903
 64 H    -0.01605   -0.03040   -0.01574
 65 H     0.01066   -0.05967    0.02269
 66 O     0.04100   -0.02182   -0.03603
 67 O    -0.11559    0.00432   -0.00436
 68 O    -0.00374    0.00209   -0.03999
 69 O    -0.02386   -0.10051    0.00184
 70 O    -0.03631    0.05807    0.01877
 71 O     0.04423    0.01568    0.03997
 72 O    -0.01021   -0.05219    0.02676
 73 O     0.08826    0.12069   -0.02517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163336    1.475477   14.194684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446642    3.696198   14.195943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733231    1.477138   14.204734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019609    3.696272   14.205852    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296580    4.429173   16.337669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016611    2.207532   16.333595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727366    4.434083   16.299348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440812    2.204783   16.320465    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733204    5.929102   14.204432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019561    8.148551   14.206061    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299195    5.920836   14.205744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582743    8.153993   14.196554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585075    6.660825   16.298166    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296709    8.881176   16.337890    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016746    6.660077   16.333069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299160    1.468973   14.205966    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582731    3.701731   14.196371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155653    4.433741   16.292071    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585162    2.208047   16.297671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163327    5.927408   14.194402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446682    8.148438   14.196070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727184    8.886264   16.299145    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440794    6.657462   16.320054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155700    8.885808   16.292417    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337060    1.647096   19.658411    ( 0.0000,  0.0000,  0.0000)
  49 H      7.362072    2.549084   18.530690    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156646    2.341966   20.058469    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031227    4.524437   19.646008    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184605    4.474601   18.534766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803009    3.888675   19.695963    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374673    4.769711   18.526913    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692124    1.445788   20.057055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644247    3.142451   20.061289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336858    6.098688   19.657581    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361852    7.000214   18.529949    ( 0.0000,  0.0000,  0.0000)
  59 H      6.158211    6.793206   20.057271    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030209    8.976537   19.646195    ( 0.0000,  0.0000,  0.0000)
  61 H      4.184193    8.926628   18.534609    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803541    8.341281   19.696109    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374715    9.221663   18.526623    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692592    5.896722   20.056353    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644425    7.593630   20.061077    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480120    2.494873   19.550892    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051271    4.478658   19.552395    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345066    0.279467   19.548725    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141194    2.298486   20.440629    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479704    6.946468   19.550725    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050229    8.930473   19.552460    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345019    4.731153   19.548683    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141260    6.748568   20.440428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:13  -4.41   +inf  -269.880058    2             
iter:   2  12:28:31  -4.83  -3.35  -269.878568    3             
iter:   3  12:28:49  -5.68  -3.45  -269.875778    2             
iter:   4  12:29:07  -5.11  -3.79  -269.875359    2             
iter:   5  12:29:25  -6.17  -3.98  -269.875205    3             
iter:   6  12:29:44  -6.12  -4.18  -269.875155    2             
iter:   7  12:30:02  -6.25  -4.27  -269.875205    3             
iter:   8  12:30:20  -7.44  -4.37  -269.875178    2             

Converged after 8 iterations.

Dipole moment: (46.592809, -13.641331, 0.904912) |e|*Ang

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

Kinetic:       -621.042501
Potential:     +465.160827
External:        +0.000000
XC:            -124.667481
Entropy (-ST):   -0.522383
Local:          +10.935168
--------------------------
Free energy:   -270.136370
Extrapolated:  -269.875178

Fermi level: -1.58218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86070    0.23547
  0   296     -1.85042    0.23400
  0   297     -1.69033    0.18669
  0   298     -1.30109    0.01418

  1   295     -1.89255    0.23926
  1   296     -1.88233    0.23816
  1   297     -1.81536    0.22787
  1   298     -1.66984    0.17653


No gap

Forces in eV/Ang:
  0 Cu    0.00062    0.00066    0.03950
  1 Cu    0.00054    0.00160    0.04764
  2 Cu    0.00140    0.00141    0.04622
  3 Cu    0.00165    0.00160    0.04928
  4 Cu    0.00754   -0.00516   -0.01386
  5 Cu    0.01032   -0.00203   -0.01193
  6 Cu   -0.00841   -0.01340   -0.00840
  7 Cu   -0.00348   -0.00704    0.00758
  8 Cu   -0.00002   -0.00226   -0.00083
  9 Cu   -0.00010   -0.00204    0.00117
 10 Cu   -0.00143   -0.00100    0.00045
 11 Cu   -0.00105   -0.00116    0.00109
 12 Cu   -0.00286   -0.00201    0.00259
 13 Cu   -0.00339   -0.00240    0.00028
 14 Cu   -0.00066   -0.00183   -0.00369
 15 Cu    0.00080   -0.00251   -0.00363
 16 Cu   -0.00015   -0.00106    0.05083
 17 Cu   -0.00079    0.00133    0.03995
 18 Cu    0.00056   -0.00080    0.03977
 19 Cu    0.00056    0.00081    0.04786
 20 Cu   -0.00853   -0.01316   -0.00663
 21 Cu   -0.00350   -0.00790    0.00732
 22 Cu   -0.00932    0.00198   -0.01865
 23 Cu   -0.00117   -0.00096    0.00210
 24 Cu   -0.00044   -0.00315   -0.00029
 25 Cu   -0.00087   -0.00197    0.00249
 26 Cu   -0.00195   -0.00408   -0.00040
 27 Cu   -0.00074   -0.00839    0.00994
 28 Cu   -0.00415   -0.00320    0.00321
 29 Cu   -0.00416   -0.00494    0.00169
 30 Cu   -0.00010    0.00038    0.05093
 31 Cu   -0.00077    0.00207    0.04007
 32 Cu   -0.00938    0.00301   -0.01793
 33 Cu   -0.00459    0.00046   -0.03261
 34 Cu   -0.00144   -0.00341    0.00119
 35 Cu   -0.00186   -0.00195   -0.00019
 36 Cu   -0.00199   -0.00168   -0.00240
 37 Cu   -0.00165   -0.00388    0.00196
 38 Cu    0.00151   -0.00004    0.04606
 39 Cu    0.00165    0.00074    0.04949
 40 Cu   -0.00461    0.00065   -0.03111
 41 Cu    0.00769   -0.00487   -0.01240
 42 Cu    0.01026   -0.00311   -0.01239
 43 Cu   -0.00079   -0.00107    0.00133
 44 Cu   -0.00064   -0.00360    0.00002
 45 Cu    0.00110   -0.00363    0.00486
 46 Cu    0.00042   -0.00651   -0.00032
 47 Cu   -0.00214   -0.00439   -0.00328
 48 H     0.00044    0.00363   -0.00229
 49 H     0.00023    0.00836    0.00704
 50 H    -0.01349    0.00216    0.00870
 51 H     0.02403   -0.00239   -0.00063
 52 H     0.00296   -0.00262   -0.00603
 53 H     0.01515    0.01759   -0.00202
 54 H     0.00402    0.00830   -0.01100
 55 H     0.00224    0.01146    0.00848
 56 H    -0.00924   -0.00131    0.00013
 57 H     0.00191    0.00123    0.00082
 58 H     0.00134    0.00998    0.01670
 59 H    -0.03805   -0.00385    0.02000
 60 H     0.02332   -0.00494   -0.00609
 61 H    -0.00355   -0.00252    0.00388
 62 H     0.00703    0.00234    0.00203
 63 H     0.00588    0.00779   -0.00351
 64 H    -0.00476   -0.00026   -0.00043
 65 H    -0.00077   -0.02746    0.01213
 66 O     0.00032    0.00045   -0.00896
 67 O    -0.03936    0.01486    0.00594
 68 O     0.01765   -0.01280   -0.01105
 69 O     0.02985   -0.03140   -0.01139
 70 O     0.00094    0.01015   -0.02029
 71 O    -0.00913    0.01661    0.00136
 72 O    -0.00371   -0.02304    0.00572
 73 O     0.06897    0.03709   -0.02701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163168    1.474935   14.195208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446562    3.695433   14.196527    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732886    1.476750   14.205295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019271    3.695548   14.206324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296020    4.428139   16.337620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016056    2.206599   16.333180    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726983    4.433066   16.298404    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440436    2.203862   16.319399    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732923    5.928495   14.205016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019262    8.147706   14.206139    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298902    5.920075   14.206340    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582386    8.153120   14.196890    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584750    6.659117   16.298746    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296118    8.880172   16.337929    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016176    6.658545   16.332983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298823    1.468336   14.206580    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582324    3.700956   14.196925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155062    4.432693   16.291143    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584738    2.207003   16.297362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163053    5.926822   14.195030    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446509    8.147655   14.196259    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726979    8.885319   16.298897    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440320    6.655771   16.319478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154978    8.884651   16.291381    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336912    1.648647   19.657942    ( 0.0000,  0.0000,  0.0000)
  49 H      7.360604    2.550727   18.531406    ( 0.0000,  0.0000,  0.0000)
  50 H      6.153623    2.341704   20.059399    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031321    4.522945   19.642952    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187830    4.472081   18.533423    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804051    3.889675   19.694709    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374983    4.772596   18.524597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691719    1.445044   20.057120    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642514    3.140774   20.061287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336572    6.100181   19.657682    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360364    7.002193   18.531417    ( 0.0000,  0.0000,  0.0000)
  59 H      6.155432    6.792947   20.058502    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031403    8.974968   19.642997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187154    8.924238   18.534324    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804472    8.341919   19.694448    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374959    9.224290   18.524611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.691619    5.895484   20.056207    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642655    7.591411   20.061457    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479933    2.495269   19.551116    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052166    4.479334   19.552038    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347666    0.279122   19.547217    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140745    2.296696   20.439387    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480527    6.947777   19.550341    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051143    8.930926   19.550839    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346889    4.731222   19.547011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142097    6.748630   20.438416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:30:51  -4.18   +inf  -269.883776    3             
iter:   2  12:31:09  -4.58  -3.29  -269.880524    3             
iter:   3  12:31:27  -5.49  -3.34  -269.876157    2             
iter:   4  12:31:46  -4.76  -3.76  -269.875884    3             
iter:   5  12:32:04  -6.07  -3.96  -269.875334    2             
iter:   6  12:32:22  -5.84  -4.15  -269.875232    3             
iter:   7  12:32:40  -6.34  -4.31  -269.875274    2             
iter:   8  12:32:58  -7.01  -4.38  -269.875279    2             
iter:   9  12:33:16  -7.14  -4.48  -269.875227    2             
iter:  10  12:33:34  -7.19  -4.64  -269.875206    2             
iter:  11  12:33:52  -7.02  -4.76  -269.875207    2             
iter:  12  12:34:10  -8.23  -4.93  -269.875208    2             

Converged after 12 iterations.

Dipole moment: (46.621990, -13.483346, 0.910642) |e|*Ang

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

Kinetic:       -620.564136
Potential:     +464.778516
External:        +0.000000
XC:            -124.772557
Entropy (-ST):   -0.522395
Local:          +10.944167
--------------------------
Free energy:   -270.136406
Extrapolated:  -269.875208

Fermi level: -1.57776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85600    0.23543
  0   296     -1.84562    0.23394
  0   297     -1.68556    0.18653
  0   298     -1.29705    0.01423

  1   295     -1.88841    0.23929
  1   296     -1.87765    0.23813
  1   297     -1.81117    0.22792
  1   298     -1.66574    0.17669


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00023    0.03854
  1 Cu    0.00042    0.00097    0.04680
  2 Cu    0.00159    0.00046    0.04509
  3 Cu    0.00220    0.00092    0.04849
  4 Cu    0.00756   -0.00552   -0.00950
  5 Cu    0.01054   -0.00264   -0.00767
  6 Cu   -0.00897   -0.01401   -0.00360
  7 Cu   -0.00391   -0.00742    0.01148
  8 Cu   -0.00112   -0.00185   -0.00933
  9 Cu   -0.00170    0.00105   -0.00809
 10 Cu    0.00034   -0.00243   -0.00814
 11 Cu    0.00105    0.00079   -0.00594
 12 Cu   -0.00164   -0.00299    0.00123
 13 Cu   -0.00128   -0.00055    0.00012
 14 Cu    0.00051   -0.00195    0.00461
 15 Cu    0.00023   -0.00156    0.00094
 16 Cu   -0.00066   -0.00017    0.04988
 17 Cu   -0.00121    0.00197    0.03879
 18 Cu    0.00096    0.00016    0.03870
 19 Cu    0.00043    0.00146    0.04660
 20 Cu   -0.00880   -0.01383   -0.00396
 21 Cu   -0.00393   -0.00785    0.01121
 22 Cu   -0.00956    0.00199   -0.01338
 23 Cu   -0.00034   -0.00098   -0.00667
 24 Cu    0.00083   -0.00045   -0.00356
 25 Cu    0.00031   -0.00129   -0.00338
 26 Cu   -0.00178   -0.00231   -0.00549
 27 Cu   -0.00147   -0.00292   -0.00298
 28 Cu   -0.00302   -0.00391   -0.00000
 29 Cu   -0.00184    0.00075   -0.00037
 30 Cu   -0.00063   -0.00057    0.04975
 31 Cu   -0.00119    0.00145    0.03901
 32 Cu   -0.00969    0.00229   -0.01311
 33 Cu   -0.00453    0.00009   -0.02694
 34 Cu   -0.00036   -0.00311   -0.00603
 35 Cu   -0.00103   -0.00017   -0.00731
 36 Cu   -0.00119   -0.00305   -0.00034
 37 Cu   -0.00115   -0.00173    0.00553
 38 Cu    0.00161    0.00085    0.04522
 39 Cu    0.00221    0.00139    0.04823
 40 Cu   -0.00471    0.00009   -0.02759
 41 Cu    0.00757   -0.00553   -0.01028
 42 Cu    0.01044   -0.00312   -0.00750
 43 Cu   -0.00102   -0.00121   -0.00700
 44 Cu   -0.00074   -0.00109   -0.00509
 45 Cu   -0.00011   -0.00408   -0.00172
 46 Cu    0.00116   -0.00016   -0.00058
 47 Cu    0.00043   -0.00354   -0.00040
 48 H     0.01354   -0.01175   -0.00176
 49 H     0.00194    0.00179    0.00134
 50 H     0.02972   -0.00283   -0.01251
 51 H     0.02918    0.00204   -0.00237
 52 H    -0.00077    0.00055    0.02429
 53 H     0.00889    0.01493   -0.00857
 54 H    -0.00362    0.00558    0.00907
 55 H    -0.01106   -0.03221   -0.01670
 56 H    -0.00016   -0.00158    0.00112
 57 H     0.01194   -0.00172   -0.00367
 58 H     0.00084    0.00523   -0.02223
 59 H     0.02267    0.00614   -0.01486
 60 H     0.00199    0.00192   -0.00517
 61 H     0.00339   -0.00066   -0.02753
 62 H     0.00561    0.00897   -0.00412
 63 H    -0.00129    0.00794    0.01449
 64 H     0.01216    0.00546    0.00233
 65 H     0.00243    0.01030   -0.00728
 66 O    -0.01358    0.02653    0.00778
 67 O    -0.04466   -0.00031   -0.02477
 68 O    -0.01737    0.00130   -0.01587
 69 O    -0.02747    0.03712    0.04214
 70 O    -0.01171    0.00716    0.04197
 71 O    -0.00938    0.00144    0.04673
 72 O    -0.01104   -0.00558   -0.00749
 73 O    -0.05226   -0.02914    0.03821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163254    1.475211   14.194941    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446603    3.695823   14.196229    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733062    1.476947   14.205009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019443    3.695917   14.206084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296305    4.428666   16.337645    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016339    2.207074   16.333392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727178    4.433584   16.298885    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440628    2.204331   16.319942    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733066    5.928804   14.204719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019414    8.148136   14.206099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299051    5.920463   14.206036    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582568    8.153565   14.196718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584916    6.659987   16.298451    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296419    8.880684   16.337909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016467    6.659325   16.333027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298994    1.468661   14.206267    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582531    3.701351   14.196643    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155363    4.433227   16.291616    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584954    2.207535   16.297520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163192    5.927120   14.194710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446597    8.148054   14.196163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727083    8.885800   16.299023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440562    6.656633   16.319772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155346    8.885240   16.291908    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336987    1.647857   19.658181    ( 0.0000,  0.0000,  0.0000)
  49 H      7.361352    2.549890   18.531042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.155163    2.341838   20.058925    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031273    4.523705   19.644509    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186187    4.473365   18.534107    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803521    3.889165   19.695348    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374825    4.771126   18.525777    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691925    1.445423   20.057087    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643397    3.141628   20.061288    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336718    6.099420   19.657631    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361122    7.001185   18.530669    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156848    6.793079   20.057875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030795    8.975767   19.644626    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185646    8.925455   18.534469    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803998    8.341594   19.695294    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374835    9.222952   18.525636    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692115    5.896115   20.056281    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643557    7.592541   20.061263    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480028    2.495067   19.551002    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051710    4.478990   19.552220    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346342    0.279298   19.547985    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140974    2.297608   20.440019    ( 0.0000,  0.0000,  0.0000)
  70 O      7.480108    6.947110   19.550537    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050677    8.930695   19.551665    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345936    4.731187   19.547863    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141670    6.748599   20.439441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:34:42  -4.84   +inf  -269.878342    3             
iter:   2  12:35:00  -4.90  -3.44  -269.877761    3             
iter:   3  12:35:18  -5.80  -3.53  -269.875418    2             
iter:   4  12:35:36  -6.08  -4.17  -269.875343    3             
iter:   5  12:35:54  -6.81  -4.30  -269.875363    2             
iter:   6  12:36:12  -6.74  -4.36  -269.875353    2             
iter:   7  12:36:30  -6.86  -4.60  -269.875310    2             
iter:   8  12:36:48  -7.79  -4.62  -269.875310    2             

Converged after 8 iterations.

Dipole moment: (46.607049, -13.563984, 0.909302) |e|*Ang

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

Kinetic:       -620.578363
Potential:     +464.770024
External:        +0.000000
XC:            -124.739685
Entropy (-ST):   -0.522453
Local:          +10.933939
--------------------------
Free energy:   -270.136537
Extrapolated:  -269.875310

Fermi level: -1.57956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85793    0.23545
  0   296     -1.84769    0.23398
  0   297     -1.68766    0.18667
  0   298     -1.29849    0.01419

  1   295     -1.89002    0.23927
  1   296     -1.87958    0.23815
  1   297     -1.81264    0.22785
  1   298     -1.66726    0.17655


No gap

Forces in eV/Ang:
  0 Cu    0.00087    0.00034    0.03677
  1 Cu    0.00061    0.00211    0.04480
  2 Cu    0.00141    0.00099    0.04314
  3 Cu    0.00195    0.00198    0.04611
  4 Cu    0.00809   -0.00513   -0.01290
  5 Cu    0.01066   -0.00246   -0.01024
  6 Cu   -0.00888   -0.01335   -0.00715
  7 Cu   -0.00352   -0.00735    0.00912
  8 Cu   -0.00069   -0.00213   -0.00476
  9 Cu   -0.00098   -0.00063   -0.00332
 10 Cu   -0.00057   -0.00145   -0.00439
 11 Cu    0.00047   -0.00010   -0.00292
 12 Cu   -0.00070   -0.00272   -0.00538
 13 Cu   -0.00173   -0.00015   -0.00709
 14 Cu   -0.00157   -0.00145   -0.00503
 15 Cu   -0.00158   -0.00098   -0.00605
 16 Cu   -0.00041   -0.00082    0.04801
 17 Cu   -0.00107    0.00087    0.03719
 18 Cu    0.00091   -0.00047    0.03656
 19 Cu    0.00058    0.00042    0.04523
 20 Cu   -0.00894   -0.01374   -0.00577
 21 Cu   -0.00335   -0.00776    0.00795
 22 Cu   -0.01003    0.00210   -0.01736
 23 Cu   -0.00057   -0.00015   -0.00276
 24 Cu    0.00068   -0.00150   -0.00325
 25 Cu    0.00004   -0.00110   -0.00118
 26 Cu   -0.00159   -0.00257   -0.00347
 27 Cu    0.00121   -0.00533   -0.00632
 28 Cu   -0.00087   -0.00256   -0.00703
 29 Cu   -0.00295   -0.00324   -0.00692
 30 Cu   -0.00037    0.00003    0.04821
 31 Cu   -0.00113    0.00250    0.03676
 32 Cu   -0.00995    0.00264   -0.01597
 33 Cu   -0.00491    0.00040   -0.03109
 34 Cu   -0.00028   -0.00341   -0.00282
 35 Cu   -0.00146   -0.00094   -0.00391
 36 Cu   -0.00091   -0.00252   -0.00636
 37 Cu    0.00072   -0.00190   -0.00151
 38 Cu    0.00142    0.00021    0.04291
 39 Cu    0.00191    0.00035    0.04653
 40 Cu   -0.00487    0.00013   -0.02991
 41 Cu    0.00812   -0.00535   -0.01192
 42 Cu    0.01057   -0.00291   -0.01142
 43 Cu   -0.00095   -0.00021   -0.00275
 44 Cu   -0.00108   -0.00207   -0.00312
 45 Cu   -0.00151   -0.00322   -0.00670
 46 Cu   -0.00086   -0.00397   -0.00661
 47 Cu   -0.00093   -0.00301   -0.00834
 48 H     0.00593   -0.00338   -0.00120
 49 H     0.00074    0.00205    0.00301
 50 H     0.00919   -0.00114   -0.00375
 51 H     0.02693   -0.00028    0.00059
 52 H     0.00045   -0.00104    0.00951
 53 H     0.00906    0.01876   -0.00365
 54 H    -0.00230    0.00746   -0.00112
 55 H    -0.00228   -0.01086   -0.00541
 56 H    -0.00343   -0.00115   -0.00024
 57 H     0.00559    0.00036    0.00028
 58 H    -0.00008    0.00534   -0.00323
 59 H    -0.00560    0.00234   -0.00009
 60 H     0.01234   -0.00092   -0.00245
 61 H    -0.00002   -0.00144   -0.01115
 62 H     0.00272    0.00872    0.00025
 63 H    -0.00105    0.00910    0.00575
 64 H     0.00496    0.00131    0.00082
 65 H     0.00323   -0.00756    0.00125
 66 O    -0.00619    0.01358    0.00541
 67 O    -0.03978    0.00242   -0.00554
 68 O    -0.00845   -0.00361   -0.00676
 69 O     0.00129    0.00376    0.00760
 70 O    -0.00661    0.00503    0.01091
 71 O    -0.01740    0.00648    0.02018
 72 O    -0.01085   -0.01322    0.00406
 73 O     0.00456    0.00907   -0.00086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163009    1.474412   14.194702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446312    3.695067   14.196221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732720    1.476326   14.204852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019196    3.695234   14.206024    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295751    4.427489   16.337022    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015762    2.206121   16.332479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726691    4.432486   16.297691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440063    2.203290   16.318752    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732748    5.928191   14.204746    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019213    8.147274   14.205817    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298738    5.919694   14.206163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582114    8.152635   14.196560    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584612    6.658137   16.297880    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295833    8.879419   16.337187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015779    6.657783   16.332239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298613    1.467731   14.206216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582072    3.700621   14.196530    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154717    4.432080   16.290668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584559    2.206344   16.296958    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162864    5.926490   14.194745    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446251    8.147157   14.195983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726686    8.884463   16.298008    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440013    6.654929   16.318826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154637    8.883872   16.290708    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337002    1.649391   19.658133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359814    2.550285   18.531387    ( 0.0000,  0.0000,  0.0000)
  50 H      6.154622    2.341485   20.058820    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032328    4.522891   19.641844    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188785    4.471157   18.534105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803226    3.891272   19.694360    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373700    4.774632   18.524840    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691546    1.443426   20.056373    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642060    3.140031   20.061180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336597    6.101397   19.657989    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359504    7.002032   18.530825    ( 0.0000,  0.0000,  0.0000)
  59 H      6.155933    6.793083   20.057678    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030988    8.975009   19.641563    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187996    8.923293   18.532946    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803418    8.343149   19.694396    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373870    9.226583   18.525132    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692502    5.894979   20.056049    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642959    7.590394   20.061343    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478854    2.496635   19.551118    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050515    4.479238   19.550076    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346615    0.280279   19.547000    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141490    2.296080   20.439567    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479871    6.948436   19.550808    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051691    8.931128   19.551558    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346142    4.732040   19.547446    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141705    6.748026   20.438781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:20  -4.37   +inf  -269.879906    3             
iter:   2  12:37:38  -4.95  -3.40  -269.877557    3             
iter:   3  12:37:56  -5.64  -3.54  -269.875855    2             
iter:   4  12:38:14  -5.81  -3.82  -269.875471    3             
iter:   5  12:38:32  -6.03  -4.02  -269.875395    3             
iter:   6  12:38:50  -6.25  -4.27  -269.875393    2             
iter:   7  12:39:08  -6.41  -4.28  -269.875389    2             
iter:   8  12:39:26  -7.46  -4.50  -269.875384    2             

Converged after 8 iterations.

Dipole moment: (46.624431, -13.360917, 0.908973) |e|*Ang

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

Kinetic:       -620.634439
Potential:     +464.841770
External:        +0.000000
XC:            -124.772912
Entropy (-ST):   -0.522391
Local:          +10.951393
--------------------------
Free energy:   -270.136579
Extrapolated:  -269.875384

Fermi level: -1.57927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85779    0.23547
  0   296     -1.84695    0.23391
  0   297     -1.68688    0.18644
  0   298     -1.29869    0.01425

  1   295     -1.89033    0.23933
  1   296     -1.87918    0.23813
  1   297     -1.81242    0.22786
  1   298     -1.66737    0.17676


No gap

Forces in eV/Ang:
  0 Cu    0.00118   -0.00066    0.03675
  1 Cu    0.00016   -0.00154    0.04525
  2 Cu    0.00167    0.00002    0.04385
  3 Cu    0.00265   -0.00142    0.04748
  4 Cu    0.00703   -0.00662   -0.00958
  5 Cu    0.01050   -0.00387   -0.01014
  6 Cu   -0.00931   -0.01559   -0.00413
  7 Cu   -0.00433   -0.00860    0.00869
  8 Cu   -0.00040    0.00157   -0.00871
  9 Cu   -0.00012    0.00344   -0.00463
 10 Cu    0.00049    0.00061   -0.00720
 11 Cu   -0.00065    0.00248   -0.00176
 12 Cu   -0.00322   -0.00090    0.00208
 13 Cu   -0.00228    0.00582    0.00208
 14 Cu    0.00047   -0.00025   -0.00109
 15 Cu    0.00304    0.00549    0.00290
 16 Cu   -0.00111    0.00037    0.04796
 17 Cu   -0.00151    0.00448    0.03708
 18 Cu    0.00115    0.00059    0.03725
 19 Cu    0.00038    0.00369    0.04430
 20 Cu   -0.00886   -0.01296   -0.00621
 21 Cu   -0.00459   -0.00718    0.01138
 22 Cu   -0.00924    0.00288   -0.01340
 23 Cu   -0.00007   -0.00262   -0.00374
 24 Cu   -0.00044   -0.00057   -0.00429
 25 Cu   -0.00038   -0.00183   -0.00240
 26 Cu   -0.00044   -0.00189   -0.00708
 27 Cu   -0.00230   -0.00453    0.00437
 28 Cu   -0.00363   -0.00270    0.00127
 29 Cu   -0.00177   -0.00312    0.00111
 30 Cu   -0.00092   -0.00118    0.04788
 31 Cu   -0.00138   -0.00104    0.03780
 32 Cu   -0.00955    0.00091   -0.01556
 33 Cu   -0.00405   -0.00121   -0.02723
 34 Cu    0.00016    0.00113   -0.00585
 35 Cu    0.00066    0.00109   -0.00402
 36 Cu    0.00269   -0.00217    0.00472
 37 Cu   -0.00098    0.00510    0.00732
 38 Cu    0.00188    0.00142    0.04392
 39 Cu    0.00258    0.00379    0.04649
 40 Cu   -0.00463    0.00107   -0.02939
 41 Cu    0.00714   -0.00458   -0.01201
 42 Cu    0.01044   -0.00259   -0.00699
 43 Cu    0.00076   -0.00278   -0.00569
 44 Cu    0.00072   -0.00056   -0.00669
 45 Cu    0.00137   -0.00133    0.00818
 46 Cu    0.00374   -0.00360    0.00199
 47 Cu    0.00250   -0.00230    0.00111
 48 H    -0.00672    0.02025   -0.00088
 49 H    -0.00284    0.00766   -0.00161
 50 H     0.02342   -0.00117   -0.01116
 51 H    -0.04472    0.00412   -0.00535
 52 H     0.00134   -0.00247   -0.03793
 53 H    -0.00500    0.00007   -0.00491
 54 H    -0.00559    0.00848    0.01735
 55 H     0.00643   -0.00452   -0.00155
 56 H     0.01480   -0.02524    0.01042
 57 H     0.01370   -0.00638    0.00099
 58 H     0.00224    0.00640    0.00466
 59 H     0.01063    0.00428   -0.00418
 60 H     0.02881    0.00191   -0.00307
 61 H    -0.00011   -0.00087    0.03099
 62 H     0.00343    0.00979   -0.00681
 63 H    -0.00313    0.01062   -0.00616
 64 H     0.00339    0.00189   -0.00074
 65 H    -0.00743    0.01394   -0.00700
 66 O     0.02063   -0.01332    0.00385
 67 O     0.04373   -0.01310    0.04569
 68 O    -0.01081    0.00857    0.00605
 69 O    -0.05696    0.03180    0.00898
 70 O    -0.01232    0.01257   -0.00065
 71 O    -0.03830   -0.00156   -0.03071
 72 O    -0.00942    0.01723   -0.02235
 73 O    -0.00990   -0.02351    0.02289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163123    1.474786   14.194814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446448    3.695421   14.196225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732880    1.476617   14.204926    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019312    3.695554   14.206052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296010    4.428040   16.337314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016032    2.206568   16.332906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726919    4.433000   16.298250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440328    2.203777   16.319309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732897    5.928478   14.204733    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019307    8.147678   14.205949    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298885    5.920054   14.206104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582326    8.153070   14.196634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584754    6.659003   16.298147    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296108    8.880011   16.337525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016101    6.658505   16.332608    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298792    1.468166   14.206240    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582287    3.700963   14.196582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155020    4.432617   16.291111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584744    2.206902   16.297221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163017    5.926785   14.194729    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446413    8.147577   14.196067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726872    8.885089   16.298483    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440270    6.655727   16.319269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154969    8.884513   16.291270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336995    1.648673   19.658156    ( 0.0000,  0.0000,  0.0000)
  49 H      7.360534    2.550100   18.531225    ( 0.0000,  0.0000,  0.0000)
  50 H      6.154875    2.341650   20.058869    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031834    4.523272   19.643091    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187569    4.472191   18.534106    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803364    3.890286   19.694822    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374226    4.772991   18.525279    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691724    1.444361   20.056707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642686    3.140779   20.061230    ( 0.0000,  0.0000,  0.0000)
  57 H      0.336653    6.100471   19.657821    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360262    7.001635   18.530752    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156361    6.793081   20.057770    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030898    8.975364   19.642997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186896    8.924305   18.533659    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803690    8.342421   19.694817    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374321    9.224883   18.525368    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692321    5.895510   20.056158    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643239    7.591399   20.061305    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479404    2.495901   19.551064    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051075    4.479122   19.551080    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346487    0.279820   19.547461    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141249    2.296795   20.439779    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479982    6.947815   19.550681    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051217    8.930925   19.551608    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346046    4.731640   19.547641    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141689    6.748294   20.439090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:58  -4.62   +inf  -269.877748    3             
iter:   2  12:40:16  -5.55  -3.70  -269.876378    3             
iter:   3  12:40:34  -5.96  -3.83  -269.875758    2             
iter:   4  12:40:52  -5.52  -4.06  -269.875489    2             
iter:   5  12:41:10  -6.53  -4.40  -269.875441    2             
iter:   6  12:41:28  -6.85  -4.51  -269.875444    2             
iter:   7  12:41:46  -7.12  -4.63  -269.875453    2             
iter:   8  12:42:04  -7.44  -4.75  -269.875446    2             

Converged after 8 iterations.

Dipole moment: (46.615797, -13.455959, 0.908878) |e|*Ang

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

Kinetic:       -620.592679
Potential:     +464.799120
External:        +0.000000
XC:            -124.754869
Entropy (-ST):   -0.522405
Local:          +10.934184
--------------------------
Free energy:   -270.136648
Extrapolated:  -269.875446

Fermi level: -1.57961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85805    0.23546
  0   296     -1.84748    0.23394
  0   297     -1.68743    0.18654
  0   298     -1.29884    0.01423

  1   295     -1.89039    0.23930
  1   296     -1.87956    0.23814
  1   297     -1.81262    0.22784
  1   298     -1.66754    0.17667


No gap

Forces in eV/Ang:
  0 Cu    0.00073    0.00014    0.03764
  1 Cu    0.00047    0.00219    0.04559
  2 Cu    0.00164    0.00080    0.04362
  3 Cu    0.00199    0.00197    0.04682
  4 Cu    0.00784   -0.00487   -0.01200
  5 Cu    0.01081   -0.00267   -0.00991
  6 Cu   -0.00921   -0.01328   -0.00625
  7 Cu   -0.00398   -0.00744    0.00949
  8 Cu   -0.00119   -0.00221   -0.00627
  9 Cu   -0.00134   -0.00039   -0.00648
 10 Cu   -0.00022   -0.00243   -0.00595
 11 Cu    0.00041   -0.00032   -0.00541
 12 Cu   -0.00114   -0.00351   -0.00064
 13 Cu   -0.00133   -0.00237   -0.00328
 14 Cu   -0.00058   -0.00272    0.00218
 15 Cu   -0.00122   -0.00361   -0.00223
 16 Cu   -0.00037   -0.00063    0.04902
 17 Cu   -0.00095    0.00083    0.03794
 18 Cu    0.00077   -0.00023    0.03754
 19 Cu    0.00042    0.00044    0.04622
 20 Cu   -0.00923   -0.01475   -0.00566
 21 Cu   -0.00374   -0.00811    0.00896
 22 Cu   -0.01007    0.00168   -0.01619
 23 Cu   -0.00044   -0.00092   -0.00577
 24 Cu    0.00005   -0.00151   -0.00360
 25 Cu   -0.00022   -0.00175   -0.00318
 26 Cu   -0.00172   -0.00303   -0.00401
 27 Cu   -0.00090   -0.00323   -0.00216
 28 Cu   -0.00183   -0.00403   -0.00229
 29 Cu   -0.00181   -0.00091   -0.00186
 30 Cu   -0.00045   -0.00014    0.04877
 31 Cu   -0.00102    0.00259    0.03743
 32 Cu   -0.01004    0.00244   -0.01570
 33 Cu   -0.00475    0.00069   -0.03013
 34 Cu   -0.00052   -0.00316   -0.00386
 35 Cu   -0.00144   -0.00133   -0.00566
 36 Cu   -0.00192   -0.00314   -0.00282
 37 Cu   -0.00075   -0.00389    0.00194
 38 Cu    0.00152    0.00040    0.04393
 39 Cu    0.00198    0.00035    0.04749
 40 Cu   -0.00471   -0.00071   -0.02975
 41 Cu    0.00783   -0.00623   -0.01162
 42 Cu    0.01063   -0.00332   -0.01031
 43 Cu   -0.00123   -0.00134   -0.00564
 44 Cu   -0.00069   -0.00189   -0.00420
 45 Cu   -0.00093   -0.00419   -0.00409
 46 Cu   -0.00063   -0.00166   -0.00258
 47 Cu   -0.00097   -0.00348   -0.00344
 48 H    -0.00072    0.00586   -0.00088
 49 H     0.00151    0.00459    0.00048
 50 H     0.01730    0.00029   -0.00793
 51 H    -0.01168    0.00391   -0.00099
 52 H    -0.00389    0.00267   -0.01508
 53 H     0.00273    0.00523   -0.00354
 54 H    -0.00060    0.00222    0.01023
 55 H     0.00298   -0.00452   -0.00205
 56 H     0.00907   -0.01200    0.00651
 57 H     0.00933   -0.00656    0.00022
 58 H     0.00380    0.00507    0.00103
 59 H     0.00500    0.00318   -0.00178
 60 H     0.02116    0.00114    0.00212
 61 H    -0.00164    0.00199    0.01288
 62 H     0.00447    0.00727   -0.00367
 63 H    -0.00098    0.00313   -0.00008
 64 H     0.00399    0.00484    0.00109
 65 H    -0.00266    0.00727   -0.00343
 66 O     0.00572   -0.00136    0.00686
 67 O     0.00872   -0.00256    0.02499
 68 O    -0.00842   -0.00052    0.00086
 69 O    -0.03344    0.01241    0.00935
 70 O    -0.01458    0.01071    0.00583
 71 O    -0.02800    0.00195   -0.00826
 72 O    -0.00021    0.00420   -0.01124
 73 O    -0.00565   -0.01355    0.01526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162810    1.474002   14.194251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446071    3.694793   14.195675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732577    1.475938   14.204350    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019173    3.694996   14.205524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295560    4.426837   16.336999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015506    2.205581   16.332174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726474    4.431875   16.297799    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439738    2.202616   16.318484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732597    5.927929   14.204252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019149    8.146929   14.205452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298663    5.919311   14.205943    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581856    8.152127   14.196283    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584443    6.657426   16.298108    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295540    8.878732   16.337054    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015467    6.657357   16.332098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298500    1.467221   14.205949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581842    3.700260   14.196096    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154339    4.431455   16.290385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584410    2.205638   16.297145    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162639    5.926163   14.194350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446075    8.146769   14.195631    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726461    8.883734   16.297620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439756    6.654391   16.318624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154366    8.883224   16.290355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336916    1.650371   19.658198    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359700    2.550835   18.531226    ( 0.0000,  0.0000,  0.0000)
  50 H      6.155766    2.341683   20.058256    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031530    4.523047   19.641501    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188678    4.471116   18.533411    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803480    3.892297   19.693903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373446    4.775432   18.524828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691702    1.443230   20.056287    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642044    3.139396   20.061367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337213    6.101627   19.658244    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359706    7.002677   18.531567    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156487    6.793283   20.057328    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031712    8.975005   19.641440    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187968    8.923227   18.534073    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803470    8.343741   19.694048    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373638    9.227472   18.524589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692715    5.894569   20.055777    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642895    7.590098   20.061303    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478832    2.496613   19.552036    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050581    4.479037   19.551133    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346363    0.281031   19.546701    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140445    2.295314   20.439761    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478444    6.949524   19.550796    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050802    8.931241   19.550633    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346206    4.732740   19.546724    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142124    6.748181   20.439852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:36  -4.55   +inf  -269.877548    3             
iter:   2  12:42:54  -5.59  -3.59  -269.876099    3             
iter:   3  12:43:12  -5.74  -3.81  -269.875741    3             
iter:   4  12:43:30  -6.13  -3.89  -269.875567    3             
iter:   5  12:43:48  -6.09  -4.18  -269.875621    2             
iter:   6  12:44:06  -6.52  -4.26  -269.875544    2             
iter:   7  12:44:24  -6.34  -4.42  -269.875517    2             
iter:   8  12:44:42  -7.31  -4.51  -269.875513    2             
iter:   9  12:45:00  -6.42  -4.51  -269.875524    2             
iter:  10  12:45:19  -7.75  -4.77  -269.875504    2             

Converged after 10 iterations.

Dipole moment: (46.637068, -13.277631, 0.907815) |e|*Ang

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

Kinetic:       -620.522712
Potential:     +464.740531
External:        +0.000000
XC:            -124.776364
Entropy (-ST):   -0.522413
Local:          +10.944248
--------------------------
Free energy:   -270.136710
Extrapolated:  -269.875504

Fermi level: -1.58015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85869    0.23547
  0   296     -1.84791    0.23392
  0   297     -1.68789    0.18650
  0   298     -1.29940    0.01423

  1   295     -1.89146    0.23936
  1   296     -1.88013    0.23814
  1   297     -1.81311    0.22783
  1   298     -1.66809    0.17668


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00005    0.03786
  1 Cu    0.00050    0.00158    0.04595
  2 Cu    0.00159    0.00068    0.04433
  3 Cu    0.00215    0.00159    0.04747
  4 Cu    0.00758   -0.00565   -0.01348
  5 Cu    0.01043   -0.00339   -0.01160
  6 Cu   -0.00926   -0.01475   -0.00770
  7 Cu   -0.00398   -0.00788    0.00773
  8 Cu   -0.00148   -0.00045   -0.00416
  9 Cu   -0.00021    0.00086   -0.00395
 10 Cu    0.00050   -0.00112   -0.00333
 11 Cu   -0.00071   -0.00027   -0.00281
 12 Cu   -0.00132   -0.00236   -0.00143
 13 Cu   -0.00140   -0.00288   -0.00221
 14 Cu   -0.00063   -0.00142   -0.00012
 15 Cu    0.00112   -0.00250   -0.00158
 16 Cu   -0.00054   -0.00040    0.04896
 17 Cu   -0.00125    0.00126    0.03815
 18 Cu    0.00093   -0.00001    0.03770
 19 Cu    0.00048    0.00082    0.04592
 20 Cu   -0.00906   -0.01499   -0.00735
 21 Cu   -0.00382   -0.00821    0.00749
 22 Cu   -0.01012    0.00157   -0.01737
 23 Cu    0.00000   -0.00155   -0.00373
 24 Cu   -0.00039   -0.00005   -0.00133
 25 Cu   -0.00016   -0.00035   -0.00252
 26 Cu   -0.00012   -0.00085   -0.00273
 27 Cu   -0.00133    0.00112   -0.00317
 28 Cu   -0.00197   -0.00218   -0.00241
 29 Cu   -0.00073    0.00162   -0.00186
 30 Cu   -0.00062   -0.00040    0.04912
 31 Cu   -0.00121    0.00219    0.03817
 32 Cu   -0.01022    0.00165   -0.01674
 33 Cu   -0.00506   -0.00027   -0.03139
 34 Cu    0.00055   -0.00010   -0.00283
 35 Cu    0.00024   -0.00161   -0.00361
 36 Cu    0.00102   -0.00329   -0.00308
 37 Cu   -0.00111   -0.00181    0.00414
 38 Cu    0.00154    0.00063    0.04426
 39 Cu    0.00221    0.00075    0.04745
 40 Cu   -0.00518   -0.00056   -0.03103
 41 Cu    0.00749   -0.00598   -0.01354
 42 Cu    0.01019   -0.00360   -0.01160
 43 Cu   -0.00028   -0.00126   -0.00458
 44 Cu   -0.00019    0.00046   -0.00317
 45 Cu   -0.00048   -0.00063   -0.00272
 46 Cu    0.00086    0.00142   -0.00140
 47 Cu    0.00137   -0.00213   -0.00060
 48 H     0.00883   -0.01127    0.00574
 49 H     0.00140    0.00554    0.02530
 50 H    -0.00568   -0.00591    0.00373
 51 H    -0.01913    0.00550   -0.00013
 52 H    -0.00571    0.00117    0.01193
 53 H    -0.01073   -0.01064   -0.00047
 54 H    -0.00183    0.00669   -0.00620
 55 H    -0.00355   -0.01441   -0.00798
 56 H     0.00765   -0.02053    0.01018
 57 H    -0.01999    0.03710   -0.00331
 58 H    -0.00297    0.00961   -0.02308
 59 H     0.00715    0.00639    0.00007
 60 H    -0.01662    0.00483    0.00064
 61 H     0.00201    0.00102   -0.01910
 62 H     0.00342    0.01274   -0.00714
 63 H    -0.00305    0.00503    0.00281
 64 H     0.01371    0.02371    0.01487
 65 H     0.00084    0.00639    0.00086
 66 O    -0.01305    0.02159   -0.03343
 67 O     0.02709   -0.00340   -0.01036
 68 O    -0.00871    0.00112   -0.00106
 69 O     0.01090    0.04398    0.00034
 70 O     0.03791   -0.04692    0.03441
 71 O     0.01238   -0.01184    0.02682
 72 O     0.00061    0.03215    0.00429
 73 O    -0.03077   -0.04278   -0.00752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162928    1.474298   14.194463    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446213    3.695030   14.195882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732691    1.476194   14.204567    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019225    3.695206   14.205723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295730    4.427291   16.337118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015705    2.205953   16.332450    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726642    4.432300   16.297969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439960    2.203054   16.318795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732710    5.928136   14.204434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019209    8.147211   14.205640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298746    5.919591   14.206004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582034    8.152483   14.196415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584560    6.658021   16.298123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295754    8.879214   16.337232    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015706    6.657790   16.332290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298610    1.467578   14.206059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582010    3.700525   14.196280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154596    4.431893   16.290659    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584536    2.206115   16.297174    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162782    5.926398   14.194493    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446203    8.147074   14.195796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726616    8.884245   16.297945    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439950    6.654895   16.318867    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154593    8.883710   16.290700    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336946    1.649730   19.658182    ( 0.0000,  0.0000,  0.0000)
  49 H      7.360015    2.550558   18.531226    ( 0.0000,  0.0000,  0.0000)
  50 H      6.155430    2.341671   20.058487    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031645    4.523132   19.642101    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188260    4.471521   18.533673    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803436    3.891538   19.694250    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373740    4.774511   18.524998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691710    1.443657   20.056446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642286    3.139918   20.061315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337002    6.101191   19.658084    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359916    7.002284   18.531260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156440    6.793207   20.057495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031405    8.975140   19.642027    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187564    8.923634   18.533917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803553    8.343243   19.694338    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373896    9.226495   18.524883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.692566    5.894924   20.055921    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643025    7.590589   20.061304    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479047    2.496344   19.551669    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050767    4.479069   19.551113    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346410    0.280574   19.546988    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140748    2.295873   20.439768    ( 0.0000,  0.0000,  0.0000)
  70 O      7.479024    6.948879   19.550753    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050958    8.931122   19.551001    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346145    4.732325   19.547070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141960    6.748223   20.439565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:50  -5.18   +inf  -269.877821    3             
iter:   2  12:46:08  -5.06  -3.52  -269.877007    3             
iter:   3  12:46:26  -5.90  -3.63  -269.875609    2             
iter:   4  12:46:44  -6.70  -4.26  -269.875585    3             
iter:   5  12:47:02  -6.92  -4.55  -269.875529    2             
iter:   6  12:47:20  -7.49  -4.52  -269.875521    2             

Converged after 6 iterations.

Dipole moment: (46.629076, -13.345377, 0.908694) |e|*Ang

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

Kinetic:       -620.506404
Potential:     +464.727066
External:        +0.000000
XC:            -124.771717
Entropy (-ST):   -0.522455
Local:          +10.936761
--------------------------
Free energy:   -270.136748
Extrapolated:  -269.875521

Fermi level: -1.57972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85834    0.23548
  0   296     -1.84757    0.23394
  0   297     -1.68754    0.18654
  0   298     -1.29884    0.01421

  1   295     -1.89084    0.23934
  1   296     -1.87972    0.23814
  1   297     -1.81271    0.22783
  1   298     -1.66759    0.17664


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00003    0.03678
  1 Cu    0.00044    0.00140    0.04507
  2 Cu    0.00162    0.00067    0.04343
  3 Cu    0.00219    0.00133    0.04666
  4 Cu    0.00750   -0.00574   -0.01260
  5 Cu    0.01058   -0.00332   -0.01059
  6 Cu   -0.00922   -0.01452   -0.00695
  7 Cu   -0.00409   -0.00798    0.00859
  8 Cu   -0.00149   -0.00227   -0.00605
  9 Cu   -0.00137   -0.00023   -0.00535
 10 Cu   -0.00028   -0.00285   -0.00518
 11 Cu   -0.00047   -0.00082   -0.00405
 12 Cu   -0.00165   -0.00351   -0.00458
 13 Cu   -0.00234   -0.00379   -0.00508
 14 Cu   -0.00144   -0.00288   -0.00491
 15 Cu   -0.00003   -0.00396   -0.00332
 16 Cu   -0.00061   -0.00039    0.04805
 17 Cu   -0.00122    0.00154    0.03708
 18 Cu    0.00095   -0.00005    0.03688
 19 Cu    0.00044    0.00107    0.04491
 20 Cu   -0.00914   -0.01458   -0.00637
 21 Cu   -0.00390   -0.00804    0.00834
 22 Cu   -0.00997    0.00174   -0.01657
 23 Cu   -0.00075   -0.00171   -0.00440
 24 Cu   -0.00061   -0.00166   -0.00255
 25 Cu   -0.00042   -0.00173   -0.00235
 26 Cu   -0.00135   -0.00311   -0.00376
 27 Cu   -0.00177   -0.00291   -0.00477
 28 Cu   -0.00332   -0.00532   -0.00285
 29 Cu   -0.00180   -0.00029   -0.00435
 30 Cu   -0.00064   -0.00039    0.04810
 31 Cu   -0.00119    0.00193    0.03714
 32 Cu   -0.01010    0.00171   -0.01604
 33 Cu   -0.00485   -0.00022   -0.03062
 34 Cu   -0.00040   -0.00281   -0.00356
 35 Cu   -0.00072   -0.00193   -0.00460
 36 Cu   -0.00076   -0.00351   -0.00416
 37 Cu   -0.00138   -0.00351   -0.00023
 38 Cu    0.00159    0.00064    0.04326
 39 Cu    0.00222    0.00100    0.04656
 40 Cu   -0.00497   -0.00039   -0.03001
 41 Cu    0.00754   -0.00576   -0.01245
 42 Cu    0.01027   -0.00344   -0.01066
 43 Cu   -0.00095   -0.00213   -0.00504
 44 Cu   -0.00064   -0.00177   -0.00395
 45 Cu   -0.00054   -0.00405   -0.00152
 46 Cu   -0.00005   -0.00179   -0.00399
 47 Cu   -0.00013   -0.00448   -0.00457
 48 H     0.00516   -0.00709    0.00274
 49 H     0.00309    0.00426    0.01587
 50 H     0.00137   -0.00447    0.00066
 51 H    -0.01534    0.00473    0.00101
 52 H    -0.00587    0.00291    0.00214
 53 H    -0.00527   -0.00719   -0.00120
 54 H    -0.00023    0.00112    0.00091
 55 H    -0.00107   -0.00866   -0.00586
 56 H     0.00765   -0.01587    0.00799
 57 H    -0.00998    0.01931   -0.00274
 58 H     0.00048    0.00614   -0.01492
 59 H     0.00503    0.00585   -0.00038
 60 H    -0.00280    0.00425    0.00137
 61 H    -0.00118    0.00306   -0.00769
 62 H     0.00394    0.00851   -0.00551
 63 H    -0.00043    0.00060    0.00273
 64 H     0.00902    0.01792    0.01008
 65 H     0.00051    0.00782   -0.00086
 66 O    -0.00219    0.01549   -0.02414
 67 O     0.01756   -0.00470    0.00030
 68 O    -0.00283    0.00069   -0.00121
 69 O     0.00517    0.03130    0.00270
 70 O     0.02286   -0.03091    0.02702
 71 O     0.00395   -0.00479    0.02153
 72 O     0.00774    0.02017   -0.00012
 73 O    -0.01775   -0.03730    0.00017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162350    1.473099   14.193349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445567    3.694189   14.194657    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732236    1.475063   14.203387    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019031    3.694419   14.204600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295068    4.425365   16.336634    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014775    2.204271   16.331292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725894    4.430495   16.297369    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439151    2.201109   16.317661    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732230    5.927286   14.203358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018942    8.146111   14.204739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298484    5.918444   14.205613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581304    8.150935   14.195729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584045    6.655759   16.298557    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294728    8.877115   16.336747    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014695    6.656385   16.331596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298262    1.466108   14.205483    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581370    3.699375   14.195306    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153612    4.430012   16.289479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584053    2.204095   16.297401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162157    5.925386   14.193613    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445709    8.145890   14.194905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726005    8.882167   16.297066    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439244    6.653079   16.317981    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153826    8.881693   16.289308    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337576    1.650762   19.658557    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359689    2.552339   18.532367    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156644    2.341614   20.057757    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030751    4.523332   19.641022    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188488    4.470974   18.533370    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804122    3.894107   19.693011    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373176    4.777249   18.523755    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691895    1.442576   20.055879    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641897    3.137614   20.061939    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337435    6.103371   19.658541    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359943    7.004567   18.531724    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156493    6.793810   20.057259    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032494    8.975030   19.641188    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188113    8.923107   18.534917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804019    8.345268   19.693079    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373402    9.229274   18.523801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693416    5.894802   20.055952    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642911    7.589023   20.061650    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478381    2.498459   19.551172    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050288    4.478685   19.551594    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346646    0.282232   19.545287    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140545    2.295161   20.439868    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478371    6.949168   19.552761    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050717    8.931228   19.551232    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346814    4.734606   19.546015    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142867    6.747304   20.440250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:47:52  -4.18   +inf  -269.884796    3             
iter:   2  12:48:10  -4.62  -3.26  -269.880193    3             
iter:   3  12:48:28  -5.37  -3.38  -269.876091    3             
iter:   4  12:48:46  -5.75  -3.84  -269.875693    3             
iter:   5  12:49:04  -6.10  -4.05  -269.875603    3             
iter:   6  12:49:22  -6.69  -4.28  -269.875578    2             
iter:   7  12:49:40  -6.50  -4.37  -269.875627    2             
iter:   8  12:49:58  -7.65  -4.62  -269.875611    2             

Converged after 8 iterations.

Dipole moment: (46.680743, -13.079734, 0.907063) |e|*Ang

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

Kinetic:       -620.757856
Potential:     +464.965567
External:        +0.000000
XC:            -124.773197
Entropy (-ST):   -0.522350
Local:          +10.951051
--------------------------
Free energy:   -270.136786
Extrapolated:  -269.875611

Fermi level: -1.58035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85914    0.23550
  0   296     -1.84810    0.23392
  0   297     -1.68811    0.18651
  0   298     -1.29965    0.01424

  1   295     -1.89236    0.23943
  1   296     -1.88044    0.23815
  1   297     -1.81321    0.22780
  1   298     -1.66827    0.17667


No gap

Forces in eV/Ang:
  0 Cu    0.00063    0.00046    0.03893
  1 Cu    0.00031    0.00097    0.04652
  2 Cu    0.00186    0.00119    0.04507
  3 Cu    0.00200    0.00104    0.04800
  4 Cu    0.00702   -0.00648   -0.01653
  5 Cu    0.01060   -0.00459   -0.01482
  6 Cu   -0.00940   -0.01613   -0.01028
  7 Cu   -0.00455   -0.00896    0.00504
  8 Cu   -0.00052    0.00035    0.00162
  9 Cu    0.00129    0.00129    0.00169
 10 Cu    0.00058   -0.00101    0.00156
 11 Cu   -0.00199   -0.00020    0.00283
 12 Cu   -0.00085   -0.00054   -0.00125
 13 Cu    0.00056   -0.00323    0.00118
 14 Cu    0.00038    0.00117    0.00203
 15 Cu    0.00081   -0.00217    0.00152
 16 Cu   -0.00029   -0.00095    0.04999
 17 Cu   -0.00088    0.00176    0.03929
 18 Cu    0.00048   -0.00043    0.03871
 19 Cu    0.00028    0.00149    0.04725
 20 Cu   -0.00976   -0.01585   -0.00939
 21 Cu   -0.00409   -0.00775    0.00580
 22 Cu   -0.01016    0.00135   -0.01920
 23 Cu    0.00065   -0.00059    0.00206
 24 Cu   -0.00249   -0.00062    0.00218
 25 Cu   -0.00098    0.00130    0.00098
 26 Cu    0.00167   -0.00027    0.00131
 27 Cu   -0.00205    0.00423    0.00261
 28 Cu    0.00052   -0.00046    0.00255
 29 Cu    0.00062   -0.00013    0.00020
 30 Cu   -0.00055    0.00010    0.04978
 31 Cu   -0.00086    0.00159    0.03880
 32 Cu   -0.01054    0.00051   -0.01970
 33 Cu   -0.00520   -0.00095   -0.03476
 34 Cu    0.00036    0.00224    0.00122
 35 Cu    0.00120   -0.00093    0.00251
 36 Cu    0.00140   -0.00204    0.00151
 37 Cu   -0.00142   -0.00121   -0.00078
 38 Cu    0.00176    0.00010    0.04528
 39 Cu    0.00207    0.00132    0.04884
 40 Cu   -0.00485   -0.00107   -0.03332
 41 Cu    0.00704   -0.00600   -0.01537
 42 Cu    0.00978   -0.00332   -0.01413
 43 Cu    0.00071    0.00004    0.00070
 44 Cu    0.00134    0.00076    0.00061
 45 Cu   -0.00168    0.00130    0.00090
 46 Cu    0.00096    0.00267   -0.00006
 47 Cu    0.00197   -0.00148    0.00360
 48 H    -0.02131    0.03649   -0.00523
 49 H    -0.00467    0.00866   -0.03243
 50 H    -0.01725   -0.00030    0.00679
 51 H    -0.00659    0.00593    0.00043
 52 H    -0.00831    0.00075    0.03227
 53 H    -0.00761   -0.00570    0.00094
 54 H     0.00030    0.00913    0.00362
 55 H     0.00299   -0.00235    0.00092
 56 H    -0.00346    0.00525    0.00022
 57 H     0.00568   -0.00660    0.00418
 58 H     0.00381    0.00490    0.02994
 59 H     0.02308   -0.00125   -0.00070
 60 H    -0.04315    0.00797    0.00579
 61 H     0.00475    0.00101   -0.02603
 62 H    -0.00338    0.00463   -0.00559
 63 H    -0.00211    0.00598   -0.01796
 64 H     0.00600   -0.00005    0.00787
 65 H     0.00678    0.00026    0.00844
 66 O     0.03036   -0.04525    0.04988
 67 O     0.01354   -0.00028   -0.03759
 68 O    -0.01474    0.01867    0.02326
 69 O     0.03198   -0.00499   -0.00027
 70 O     0.00002    0.02403   -0.04998
 71 O     0.04204   -0.01619    0.02160
 72 O     0.00082    0.02044   -0.01145
 73 O    -0.04861   -0.00184   -0.00414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162616    1.473651   14.193863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445865    3.694577   14.195222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732446    1.475584   14.203931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019120    3.694782   14.205118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295373    4.426253   16.336857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015204    2.205046   16.331826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726239    4.431327   16.297646    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439524    2.202006   16.318184    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732451    5.927678   14.203854    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019065    8.146618   14.205154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298605    5.918973   14.205793    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581640    8.151648   14.196045    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584282    6.656801   16.298357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295201    8.878083   16.336971    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015161    6.657032   16.331916    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298422    1.466785   14.205748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581665    3.699905   14.195755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154066    4.430879   16.290023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584276    2.205026   16.297296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162445    5.925853   14.194018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445936    8.146436   14.195315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726287    8.883125   16.297471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439569    6.653916   16.318390    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154180    8.882622   16.289950    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337286    1.650286   19.658384    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359839    2.551518   18.531841    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156084    2.341640   20.058094    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031163    4.523240   19.641519    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188383    4.471226   18.533510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803806    3.892923   19.693582    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373436    4.775987   18.524328    ( 0.0000,  0.0000,  0.0000)
  55 H      4.691810    1.443074   20.056140    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642076    3.138676   20.061652    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337235    6.102366   19.658330    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359931    7.003515   18.531510    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156468    6.793532   20.057367    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031992    8.975081   19.641575    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187860    8.923350   18.534456    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803804    8.344335   19.693659    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373630    9.227993   18.524300    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693025    5.894858   20.055937    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642963    7.589745   20.061491    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478688    2.497485   19.551401    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050509    4.478862   19.551372    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346537    0.281468   19.546071    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140639    2.295489   20.439822    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478672    6.949035   19.551835    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050828    8.931179   19.551125    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346506    4.733555   19.546502    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142449    6.747728   20.439934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:30  -4.81   +inf  -269.877713    3             
iter:   2  12:50:48  -5.20  -3.55  -269.876634    3             
iter:   3  12:51:06  -5.96  -3.67  -269.875706    2             
iter:   4  12:51:24  -6.15  -4.10  -269.875678    3             
iter:   5  12:51:42  -6.42  -4.35  -269.875674    2             
iter:   6  12:52:00  -7.19  -4.54  -269.875678    2             
iter:   7  12:52:18  -6.92  -4.61  -269.875665    2             
iter:   8  12:52:36  -7.65  -4.76  -269.875663    2             

Converged after 8 iterations.

Dipole moment: (46.656391, -13.201261, 0.907370) |e|*Ang

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

Kinetic:       -620.410950
Potential:     +464.654862
External:        +0.000000
XC:            -124.792612
Entropy (-ST):   -0.522392
Local:          +10.934233
--------------------------
Free energy:   -270.136859
Extrapolated:  -269.875663

Fermi level: -1.58006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85869    0.23548
  0   296     -1.84783    0.23392
  0   297     -1.68783    0.18652
  0   298     -1.29931    0.01423

  1   295     -1.89166    0.23939
  1   296     -1.88010    0.23815
  1   297     -1.81313    0.22785
  1   298     -1.66799    0.17667


No gap

Forces in eV/Ang:
  0 Cu    0.00119   -0.00091    0.03858
  1 Cu    0.00061    0.00142    0.04731
  2 Cu    0.00142   -0.00032    0.04551
  3 Cu    0.00242    0.00121    0.04874
  4 Cu    0.00796   -0.00585   -0.01259
  5 Cu    0.00996   -0.00401   -0.01139
  6 Cu   -0.00969   -0.01527   -0.00684
  7 Cu   -0.00337   -0.00845    0.00803
  8 Cu   -0.00226   -0.00129   -0.00350
  9 Cu    0.00039   -0.00137   -0.00203
 10 Cu   -0.00002   -0.00048   -0.00293
 11 Cu   -0.00192   -0.00214   -0.00103
 12 Cu   -0.00331   -0.00617   -0.00023
 13 Cu   -0.00120   -0.00151   -0.00122
 14 Cu   -0.00096   -0.00468   -0.00231
 15 Cu    0.00006   -0.00170   -0.00047
 16 Cu   -0.00088    0.00059    0.04989
 17 Cu   -0.00153    0.00167    0.03915
 18 Cu    0.00137    0.00084    0.03872
 19 Cu    0.00067    0.00100    0.04656
 20 Cu   -0.00890   -0.01530   -0.00736
 21 Cu   -0.00347   -0.00828    0.00759
 22 Cu   -0.01098    0.00178   -0.01722
 23 Cu   -0.00002   -0.00434   -0.00281
 24 Cu   -0.00002   -0.00084   -0.00274
 25 Cu   -0.00099   -0.00234   -0.00253
 26 Cu   -0.00053   -0.00119   -0.00365
 27 Cu   -0.00255   -0.00215   -0.00304
 28 Cu   -0.00062   -0.00204   -0.00139
 29 Cu   -0.00097   -0.00422   -0.00167
 30 Cu   -0.00067   -0.00133    0.05038
 31 Cu   -0.00158    0.00185    0.03932
 32 Cu   -0.01078    0.00054   -0.01583
 33 Cu   -0.00548   -0.00093   -0.03072
 34 Cu    0.00033   -0.00069   -0.00229
 35 Cu   -0.00069   -0.00365   -0.00212
 36 Cu    0.00101   -0.00618    0.00027
 37 Cu   -0.00243   -0.00234    0.00227
 38 Cu    0.00145    0.00167    0.04499
 39 Cu    0.00232    0.00105    0.04798
 40 Cu   -0.00602   -0.00061   -0.03115
 41 Cu    0.00771   -0.00627   -0.01441
 42 Cu    0.01030   -0.00351   -0.01182
 43 Cu   -0.00097   -0.00281   -0.00409
 44 Cu   -0.00164   -0.00023   -0.00417
 45 Cu   -0.00124   -0.00042    0.00100
 46 Cu   -0.00006   -0.00382   -0.00102
 47 Cu   -0.00145   -0.00157   -0.00003
 48 H    -0.00994    0.01588   -0.00269
 49 H    -0.00077    0.00388   -0.01093
 50 H    -0.00940   -0.00095    0.00376
 51 H    -0.00939    0.00488    0.00183
 52 H    -0.00610    0.00183    0.01802
 53 H    -0.00813   -0.00890    0.00120
 54 H     0.00009    0.00226    0.00399
 55 H     0.00020   -0.00353   -0.00121
 56 H     0.00201   -0.00225    0.00273
 57 H    -0.00220    0.00222    0.00050
 58 H     0.00184    0.00284    0.00911
 59 H     0.01486    0.00116    0.00017
 60 H    -0.02491    0.00629    0.00366
 61 H     0.00113    0.00240   -0.01802
 62 H    -0.00058    0.00419   -0.00395
 63 H    -0.00048    0.00055   -0.00642
 64 H     0.00648    0.00753    0.00861
 65 H     0.00389    0.00474    0.00446
 66 O     0.01670   -0.02006    0.01793
 67 O     0.01609   -0.00339   -0.01745
 68 O    -0.00651    0.01107    0.01187
 69 O     0.01678    0.00975    0.00201
 70 O     0.00635    0.00274   -0.01534
 71 O     0.02129   -0.01048    0.01748
 72 O    -0.00126    0.02256   -0.00761
 73 O    -0.03199   -0.01575    0.00010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161563    1.471729   14.192186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444973    3.693101   14.193586    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731764    1.473853   14.202265    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018563    3.693285   14.203653    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293953    4.422809   16.336435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013716    2.202319   16.330525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725055    4.428133   16.296603    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438390    2.198919   16.316822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731737    5.925910   14.202302    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018619    8.144855   14.203781    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298039    5.917047   14.205021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580572    8.149335   14.194874    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583163    6.653313   16.298760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293609    8.874847   16.336456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013601    6.654402   16.331118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297870    1.464613   14.204801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580689    3.697856   14.194375    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152772    4.427533   16.288717    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583193    2.201776   16.297782    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161454    5.924038   14.192565    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445016    8.144636   14.193860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725252    8.880041   16.296551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438529    6.650805   16.317314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152900    8.879549   16.288397    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337201    1.653367   19.658718    ( 0.0000,  0.0000,  0.0000)
  49 H      7.358690    2.553837   18.531924    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156361    2.341238   20.057546    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030717    4.523742   19.638765    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189437    4.469874   18.533963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803992    3.896770   19.691658    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372240    4.780814   18.523254    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692277    1.441013   20.055160    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641724    3.134978   20.062599    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338170    6.104696   19.659114    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359513    7.006270   18.532557    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156397    6.793955   20.057822    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032941    8.975260   19.639314    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189880    8.922068   18.533756    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804197    8.348299   19.691333    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372474    9.232654   18.522576    ( 0.0000,  0.0000,  0.0000)
  64 H      4.694344    5.894724   20.056325    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642649    7.587328   20.062349    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479144    2.498910   19.551787    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050530    4.477716   19.550254    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346419    0.284906   19.544693    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141466    2.294737   20.440357    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477081    6.951458   19.552050    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051220    8.930068   19.552183    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346569    4.738116   19.544506    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142728    6.745070   20.440049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:53:08  -3.87   +inf  -269.902221    3             
iter:   2  12:53:26  -4.02  -2.98  -269.893121    3             
iter:   3  12:53:44  -4.84  -3.10  -269.876337    3             
iter:   4  12:54:02  -5.51  -3.67  -269.875759    3             
iter:   5  12:54:20  -5.74  -3.86  -269.875783    3             
iter:   6  12:54:38  -6.37  -3.98  -269.875676    2             
iter:   7  12:54:56  -5.92  -4.16  -269.875617    2             
iter:   8  12:55:14  -7.00  -4.41  -269.875613    2             
iter:   9  12:55:33  -6.47  -4.48  -269.875585    2             
iter:  10  12:55:51  -7.64  -4.72  -269.875586    2             

Converged after 10 iterations.

Dipole moment: (46.746412, -12.668050, 0.908766) |e|*Ang

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

Kinetic:       -620.395945
Potential:     +464.662590
External:        +0.000000
XC:            -124.832624
Entropy (-ST):   -0.522385
Local:          +10.951586
--------------------------
Free energy:   -270.136778
Extrapolated:  -269.875586

Fermi level: -1.57923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85823    0.23553
  0   296     -1.84702    0.23393
  0   297     -1.68718    0.18660
  0   298     -1.29835    0.01421

  1   295     -1.89219    0.23952
  1   296     -1.87944    0.23817
  1   297     -1.81179    0.22774
  1   298     -1.66696    0.17656


No gap

Forces in eV/Ang:
  0 Cu    0.00085   -0.00006    0.03783
  1 Cu    0.00051    0.00115    0.04598
  2 Cu    0.00158    0.00062    0.04429
  3 Cu    0.00214    0.00115    0.04750
  4 Cu    0.00711   -0.00710   -0.02008
  5 Cu    0.01002   -0.00518   -0.01898
  6 Cu   -0.01022   -0.01749   -0.01373
  7 Cu   -0.00415   -0.00950    0.00136
  8 Cu    0.00015    0.00159    0.00598
  9 Cu    0.00167   -0.00100    0.00552
 10 Cu    0.00030   -0.00009    0.00429
 11 Cu   -0.00226   -0.00192    0.00607
 12 Cu   -0.00080    0.00117   -0.00166
 13 Cu    0.00199   -0.00063   -0.00118
 14 Cu    0.00011    0.00269   -0.00403
 15 Cu    0.00027    0.00155   -0.00279
 16 Cu   -0.00050   -0.00039    0.04914
 17 Cu   -0.00116    0.00178    0.03834
 18 Cu    0.00081    0.00008    0.03785
 19 Cu    0.00052    0.00125    0.04606
 20 Cu   -0.00996   -0.01712   -0.01382
 21 Cu   -0.00392   -0.00894    0.00158
 22 Cu   -0.01141    0.00026   -0.02327
 23 Cu    0.00089   -0.00049    0.00604
 24 Cu   -0.00345   -0.00031    0.00408
 25 Cu   -0.00161    0.00070    0.00426
 26 Cu    0.00200    0.00126    0.00478
 27 Cu   -0.00226    0.00148   -0.00681
 28 Cu    0.00265   -0.00072   -0.00308
 29 Cu    0.00257   -0.00619   -0.00275
 30 Cu   -0.00048   -0.00049    0.04915
 31 Cu   -0.00116    0.00162    0.03828
 32 Cu   -0.01159   -0.00080   -0.02336
 33 Cu   -0.00580   -0.00206   -0.03865
 34 Cu    0.00002    0.00360    0.00319
 35 Cu    0.00144   -0.00137    0.00644
 36 Cu    0.00155   -0.00078   -0.00009
 37 Cu   -0.00257    0.00167   -0.00393
 38 Cu    0.00165    0.00070    0.04433
 39 Cu    0.00213    0.00118    0.04751
 40 Cu   -0.00604   -0.00178   -0.03793
 41 Cu    0.00706   -0.00690   -0.01992
 42 Cu    0.00964   -0.00445   -0.01884
 43 Cu    0.00105   -0.00040    0.00569
 44 Cu    0.00229    0.00120    0.00301
 45 Cu   -0.00064    0.00168    0.00086
 46 Cu   -0.00049   -0.00212   -0.00263
 47 Cu   -0.00068   -0.00226   -0.00000
 48 H     0.01982   -0.02268   -0.00139
 49 H     0.00518    0.00285    0.00370
 50 H    -0.00285    0.00540    0.00633
 51 H     0.00908    0.00555    0.00052
 52 H     0.00027   -0.00054   -0.01533
 53 H     0.00233    0.01159   -0.00082
 54 H     0.00196    0.01190   -0.03049
 55 H     0.01940    0.02409    0.02093
 56 H    -0.00996    0.03298   -0.00982
 57 H    -0.02876    0.04266   -0.00690
 58 H    -0.00330    0.00501   -0.01488
 59 H     0.03058   -0.00707   -0.00801
 60 H    -0.05104    0.00809    0.01230
 61 H    -0.00139    0.00037    0.03345
 62 H    -0.01380   -0.01285    0.00206
 63 H     0.00080    0.00677    0.00281
 64 H    -0.01904   -0.05421   -0.01853
 65 H     0.00539   -0.00303    0.01137
 66 O    -0.02966    0.04577   -0.00643
 67 O    -0.01545   -0.00111    0.02605
 68 O     0.01517    0.02636   -0.00538
 69 O    -0.00155   -0.07628   -0.00726
 70 O     0.04905   -0.03979    0.02223
 71 O     0.05134   -0.00507   -0.05689
 72 O    -0.01447   -0.00385    0.03443
 73 O    -0.02379    0.07517    0.03203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162175    1.472846   14.193160    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445491    3.693958   14.194536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732160    1.474859   14.203233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018887    3.694155   14.204504    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294778    4.424810   16.336680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014580    2.203904   16.331281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725743    4.429989   16.297209    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439049    2.200713   16.317613    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732152    5.926937   14.203204    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018878    8.145880   14.204579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298368    5.918166   14.205470    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581193    8.150679   14.195555    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583813    6.655340   16.298526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294534    8.876727   16.336755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014507    6.655931   16.331582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298191    1.465875   14.205352    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581256    3.699046   14.195177    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153524    4.429477   16.289476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583822    2.203665   16.297500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162030    5.925092   14.193409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445551    8.145682   14.194705    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725853    8.881833   16.297086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439133    6.652612   16.317939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153644    8.881335   16.289299    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337250    1.651577   19.658524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359358    2.552490   18.531876    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156200    2.341472   20.057864    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030976    4.523450   19.640365    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188825    4.470660   18.533700    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803884    3.894535   19.692776    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372935    4.778010   18.523878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692005    1.442210   20.055730    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641929    3.137126   20.062048    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337627    6.103342   19.658659    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359756    7.004669   18.531949    ( 0.0000,  0.0000,  0.0000)
  59 H      6.156438    6.793709   20.057558    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032390    8.975156   19.640627    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188706    8.922813   18.534163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803969    8.345996   19.692684    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373146    9.229946   18.523578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693577    5.894802   20.056100    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642832    7.588732   20.061850    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478879    2.498082   19.551563    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050518    4.478382   19.550904    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346487    0.282908   19.545493    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140985    2.295174   20.440046    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478005    6.950050   19.551925    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050992    8.930714   19.551569    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346532    4.735466   19.545665    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142566    6.746614   20.439982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:56:22  -4.28   +inf  -269.889698    3             
iter:   2  12:56:40  -4.27  -3.11  -269.885145    3             
iter:   3  12:56:58  -5.11  -3.23  -269.875912    2             
iter:   4  12:57:16  -5.97  -3.85  -269.875873    3             
iter:   5  12:57:35  -6.21  -4.06  -269.875782    2             
iter:   6  12:57:53  -6.78  -4.14  -269.875757    2             
iter:   7  12:58:11  -6.27  -4.30  -269.875854    2             
iter:   8  12:58:29  -7.91  -4.49  -269.875824    2             

Converged after 8 iterations.

Dipole moment: (46.694629, -12.978240, 0.906340) |e|*Ang

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

Kinetic:       -620.197983
Potential:     +464.475985
External:        +0.000000
XC:            -124.826190
Entropy (-ST):   -0.522299
Local:          +10.933513
--------------------------
Free energy:   -270.136973
Extrapolated:  -269.875824

Fermi level: -1.58054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85920    0.23549
  0   296     -1.84824    0.23391
  0   297     -1.68831    0.18651
  0   298     -1.30001    0.01426

  1   295     -1.89279    0.23945
  1   296     -1.88065    0.23816
  1   297     -1.81362    0.22785
  1   298     -1.66857    0.17672


No gap

Forces in eV/Ang:
  0 Cu    0.00099   -0.00007    0.03794
  1 Cu    0.00050    0.00147    0.04622
  2 Cu    0.00176    0.00062    0.04439
  3 Cu    0.00231    0.00128    0.04749
  4 Cu    0.00755   -0.00661   -0.01372
  5 Cu    0.01000   -0.00442   -0.01200
  6 Cu   -0.00975   -0.01619   -0.00749
  7 Cu   -0.00388   -0.00887    0.00765
  8 Cu   -0.00125   -0.00161    0.00193
  9 Cu    0.00048   -0.00158    0.00149
 10 Cu   -0.00056   -0.00186    0.00172
 11 Cu   -0.00246   -0.00258    0.00163
 12 Cu   -0.00215   -0.00383    0.00190
 13 Cu   -0.00105   -0.00468    0.00233
 14 Cu   -0.00155   -0.00277    0.00268
 15 Cu   -0.00028   -0.00419    0.00216
 16 Cu   -0.00060   -0.00032    0.04916
 17 Cu   -0.00130    0.00139    0.03839
 18 Cu    0.00110    0.00003    0.03775
 19 Cu    0.00047    0.00103    0.04611
 20 Cu   -0.00943   -0.01618   -0.00704
 21 Cu   -0.00351   -0.00890    0.00752
 22 Cu   -0.01123    0.00067   -0.01691
 23 Cu   -0.00041   -0.00260    0.00142
 24 Cu   -0.00194   -0.00076    0.00178
 25 Cu   -0.00093   -0.00094    0.00021
 26 Cu    0.00103   -0.00061    0.00146
 27 Cu   -0.00171    0.00176    0.00035
 28 Cu    0.00077   -0.00251    0.00296
 29 Cu   -0.00038   -0.00223    0.00255
 30 Cu   -0.00080   -0.00038    0.04932
 31 Cu   -0.00134    0.00211    0.03839
 32 Cu   -0.01106    0.00019   -0.01616
 33 Cu   -0.00583   -0.00152   -0.03172
 34 Cu    0.00022   -0.00028    0.00089
 35 Cu    0.00043   -0.00322    0.00129
 36 Cu    0.00138   -0.00373    0.00373
 37 Cu   -0.00178   -0.00427    0.00288
 38 Cu    0.00146    0.00074    0.04413
 39 Cu    0.00232    0.00100    0.04745
 40 Cu   -0.00589   -0.00118   -0.03082
 41 Cu    0.00729   -0.00649   -0.01391
 42 Cu    0.00984   -0.00405   -0.01221
 43 Cu   -0.00029   -0.00153    0.00064
 44 Cu   -0.00062    0.00027    0.00112
 45 Cu   -0.00253   -0.00047    0.00297
 46 Cu   -0.00098   -0.00046    0.00189
 47 Cu   -0.00034   -0.00214    0.00528
 48 H     0.00277   -0.00313   -0.00254
 49 H     0.00306    0.00166   -0.00398
 50 H    -0.00635    0.00300    0.00538
 51 H    -0.00112    0.00533    0.00263
 52 H    -0.00424    0.00230    0.00529
 53 H    -0.00385   -0.00250    0.00172
 54 H     0.00174    0.00366   -0.00911
 55 H     0.00723    0.00878    0.00871
 56 H    -0.00125    0.01390   -0.00246
 57 H    -0.01350    0.01746   -0.00305
 58 H    -0.00014    0.00291   -0.00007
 59 H     0.02241   -0.00259   -0.00462
 60 H    -0.03487    0.00643    0.00972
 61 H    -0.00075    0.00209    0.00485
 62 H    -0.00708   -0.00453   -0.00004
 63 H    -0.00024    0.00072   -0.00150
 64 H    -0.00395   -0.01712   -0.00302
 65 H     0.00388    0.00295    0.00649
 66 O    -0.00176    0.00577    0.00618
 67 O     0.00707   -0.00138   -0.00975
 68 O    -0.01030    0.02197    0.00270
 69 O     0.00407   -0.01565   -0.00277
 70 O     0.02331   -0.00874   -0.00404
 71 O     0.03102   -0.00904   -0.01544
 72 O    -0.01327    0.01640    0.00577
 73 O    -0.03185    0.01832    0.00822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161260    1.471024   14.192083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444801    3.692516   14.193621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731554    1.473184   14.202284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018125    3.692596   14.203696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293265    4.421751   16.336607    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013261    2.201107   16.330764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724674    4.427156   16.296413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438184    2.197713   16.316900    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731517    5.925217   14.202357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018272    8.144269   14.203852    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297697    5.916530   14.204879    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580442    8.148775   14.194842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582585    6.652632   16.298452    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293212    8.873776   16.336718    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013208    6.653421   16.331328    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297610    1.464053   14.204642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580516    3.697152   14.194283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152611    4.426543   16.289092    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582577    2.200531   16.297928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161243    5.923439   14.192451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444713    8.144123   14.193868    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724793    8.879129   16.296573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438229    6.649948   16.317400    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152552    8.878523   16.288912    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337369    1.654218   19.658750    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357973    2.553400   18.531518    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156239    2.341150   20.057727    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031405    4.524179   19.636555    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190639    4.468933   18.532345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802970    3.898349   19.691132    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371283    4.783072   18.523132    ( 0.0000,  0.0000,  0.0000)
  55 H      4.693311    1.440740   20.055532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642133    3.134366   20.062717    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337257    6.106859   19.659079    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358442    7.005951   18.531446    ( 0.0000,  0.0000,  0.0000)
  59 H      6.157319    6.793500   20.057929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032143    8.975695   19.637738    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191313    8.921081   18.533258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802984    8.349811   19.690697    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371389    9.234670   18.522945    ( 0.0000,  0.0000,  0.0000)
  64 H      4.694173    5.892953   20.055834    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642380    7.586671   20.062788    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478226    2.500496   19.551176    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050873    4.477156   19.550198    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345175    0.287617   19.544866    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140977    2.293383   20.440317    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477747    6.952141   19.551503    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051982    8.929076   19.550355    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344646    4.740184   19.545015    ( 0.0000,  0.0000,  0.0000)
  73 O      5.142144    6.744835   20.440132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:00  -3.99   +inf  -269.900035    3             
iter:   2  12:59:18  -4.00  -2.99  -269.893997    3             
iter:   3  12:59:37  -4.86  -3.11  -269.876371    3             
iter:   4  12:59:55  -5.66  -3.69  -269.876039    3             
iter:   5  13:00:13  -5.83  -3.93  -269.876290    2             
iter:   6  13:00:31  -6.30  -3.90  -269.876209    2             
iter:   7  13:00:49  -5.96  -4.06  -269.875939    3             
iter:   8  13:01:07  -6.74  -4.46  -269.875926    2             
iter:   9  13:01:25  -6.38  -4.36  -269.875979    2             
iter:  10  13:01:43  -7.33  -4.77  -269.875951    2             
iter:  11  13:02:01  -7.70  -4.66  -269.875966    2             

Converged after 11 iterations.

Dipole moment: (46.769051, -12.400929, 0.906897) |e|*Ang

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

Kinetic:       -620.475081
Potential:     +464.718385
External:        +0.000000
XC:            -124.803191
Entropy (-ST):   -0.522381
Local:          +10.945113
--------------------------
Free energy:   -270.137156
Extrapolated:  -269.875966

Fermi level: -1.58059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85963    0.23554
  0   296     -1.84839    0.23393
  0   297     -1.68857    0.18662
  0   298     -1.29975    0.01422

  1   295     -1.89386    0.23956
  1   296     -1.88087    0.23818
  1   297     -1.81318    0.22775
  1   298     -1.66834    0.17658


No gap

Forces in eV/Ang:
  0 Cu    0.00078    0.00007    0.03791
  1 Cu    0.00039    0.00114    0.04610
  2 Cu    0.00170    0.00070    0.04429
  3 Cu    0.00219    0.00109    0.04747
  4 Cu    0.00689   -0.00763   -0.01934
  5 Cu    0.01009   -0.00560   -0.01845
  6 Cu   -0.01082   -0.01768   -0.01329
  7 Cu   -0.00457   -0.01010    0.00192
  8 Cu    0.00091    0.00176    0.00782
  9 Cu    0.00128   -0.00157    0.00547
 10 Cu    0.00028    0.00006    0.00520
 11 Cu   -0.00096   -0.00175    0.00591
 12 Cu    0.00062    0.00063   -0.00315
 13 Cu    0.00219   -0.00199   -0.00146
 14 Cu    0.00110    0.00135   -0.00111
 15 Cu   -0.00040    0.00029   -0.00325
 16 Cu   -0.00051   -0.00045    0.04914
 17 Cu   -0.00106    0.00180    0.03830
 18 Cu    0.00074   -0.00002    0.03796
 19 Cu    0.00039    0.00132    0.04613
 20 Cu   -0.01044   -0.01728   -0.01288
 21 Cu   -0.00441   -0.00960    0.00239
 22 Cu   -0.01171   -0.00034   -0.02280
 23 Cu    0.00077    0.00048    0.00585
 24 Cu   -0.00279   -0.00049    0.00553
 25 Cu   -0.00166   -0.00044    0.00506
 26 Cu    0.00091    0.00141    0.00528
 27 Cu   -0.00178    0.00031   -0.00441
 28 Cu    0.00104    0.00002   -0.00221
 29 Cu    0.00244   -0.00380   -0.00280
 30 Cu   -0.00051   -0.00036    0.04918
 31 Cu   -0.00108    0.00162    0.03818
 32 Cu   -0.01186   -0.00142   -0.02304
 33 Cu   -0.00564   -0.00254   -0.03822
 34 Cu   -0.00087    0.00260    0.00523
 35 Cu    0.00051   -0.00034    0.00873
 36 Cu   -0.00087   -0.00071   -0.00173
 37 Cu   -0.00206    0.00102   -0.00522
 38 Cu    0.00174    0.00064    0.04425
 39 Cu    0.00218    0.00121    0.04755
 40 Cu   -0.00598   -0.00219   -0.03740
 41 Cu    0.00684   -0.00744   -0.01887
 42 Cu    0.00983   -0.00494   -0.01813
 43 Cu    0.00110   -0.00075    0.00699
 44 Cu    0.00272    0.00033    0.00433
 45 Cu    0.00026    0.00118   -0.00201
 46 Cu   -0.00095   -0.00103   -0.00366
 47 Cu   -0.00054   -0.00164    0.00010
 48 H    -0.00017    0.00627   -0.00289
 49 H     0.00213    0.00666   -0.00514
 50 H    -0.00223    0.00365    0.00595
 51 H    -0.00442    0.00520    0.01037
 52 H    -0.00243    0.00068    0.02873
 53 H    -0.00276    0.00602    0.00123
 54 H     0.00016    0.01041   -0.00675
 55 H    -0.00319   -0.00875    0.00127
 56 H    -0.01602    0.02636   -0.00833
 57 H     0.00874   -0.01170   -0.00108
 58 H     0.00066    0.00450    0.00336
 59 H     0.00386   -0.00155   -0.00047
 60 H     0.00634    0.00487    0.00476
 61 H    -0.00015   -0.00059    0.00247
 62 H    -0.00035    0.00919    0.00282
 63 H     0.00246    0.01046   -0.00671
 64 H    -0.00842   -0.02292   -0.00674
 65 H    -0.00070    0.00501    0.00068
 66 O    -0.00492    0.00293    0.00950
 67 O     0.00236    0.00191   -0.03692
 68 O     0.00399   -0.00401    0.00336
 69 O     0.02908   -0.01792    0.01068
 70 O    -0.01098    0.03218   -0.00430
 71 O    -0.02381    0.00306   -0.00471
 72 O     0.00858   -0.00113    0.00226
 73 O     0.00566    0.02263    0.01133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160214    1.468828   14.191575    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444022    3.690472   14.193051    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730783    1.471010   14.201715    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017067    3.690406   14.203311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291423    4.417956   16.336189    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011755    2.197233   16.329829    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723390    4.423672   16.295063    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437008    2.193800   16.315501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730748    5.923084   14.201970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017176    8.142076   14.203548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296654    5.914316   14.204792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579506    8.146357   14.194572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580804    6.649022   16.298079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291512    8.869778   16.336530    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011805    6.649804   16.330753    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296710    1.461900   14.204401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579568    3.694679   14.194102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151207    4.422752   16.288274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580764    2.196567   16.297840    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160339    5.921201   14.192056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443955    8.142051   14.193311    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723496    8.875603   16.295487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436914    6.646314   16.316350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151030    8.874539   16.288255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337939    1.658951   19.658744    ( 0.0000,  0.0000,  0.0000)
  49 H      7.356405    2.555682   18.531376    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156669    2.341153   20.058081    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030374    4.525160   19.631666    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192704    4.466581   18.531819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801974    3.903442   19.688745    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369606    4.790365   18.521232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695148    1.438531   20.055832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641359    3.131907   20.063613    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337260    6.112339   19.659367    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356760    7.008637   18.531225    ( 0.0000,  0.0000,  0.0000)
  59 H      6.158840    6.793528   20.058485    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032151    8.976418   19.633443    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194544    8.918666   18.531414    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802163    8.355282   19.687925    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369765    9.241556   18.521298    ( 0.0000,  0.0000,  0.0000)
  64 H      4.694551    5.889395   20.055471    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641542    7.584133   20.064258    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476608    2.504083   19.551064    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051723    4.475739   19.547317    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344931    0.292305   19.543324    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141004    2.290319   20.440930    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477024    6.956221   19.551989    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050699    8.927501   19.549614    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344390    4.745559   19.543458    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141541    6.743552   20.441032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:33  -3.92   +inf  -269.883364    3             
iter:   2  13:02:51  -4.59  -3.26  -269.879941    3             
iter:   3  13:03:09  -5.34  -3.37  -269.876460    3             
iter:   4  13:03:27  -5.78  -3.69  -269.876014    3             
iter:   5  13:03:45  -5.61  -3.87  -269.876215    3             
iter:   6  13:04:03  -6.22  -3.92  -269.876091    3             
iter:   7  13:04:21  -5.90  -4.14  -269.875869    3             
iter:   8  13:04:40  -7.08  -4.24  -269.875859    2             
iter:   9  13:04:58  -6.32  -4.28  -269.875931    2             
iter:  10  13:05:16  -7.46  -4.62  -269.875885    2             

Converged after 10 iterations.

Dipole moment: (46.874970, -11.688082, 0.905436) |e|*Ang

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

Kinetic:       -620.439602
Potential:     +464.677165
External:        +0.000000
XC:            -124.799107
Entropy (-ST):   -0.522411
Local:          +10.946865
--------------------------
Free energy:   -270.137091
Extrapolated:  -269.875885

Fermi level: -1.58176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86096    0.23556
  0   296     -1.84921    0.23388
  0   297     -1.68949    0.18649
  0   298     -1.30119    0.01425

  1   295     -1.89648    0.23970
  1   296     -1.88195    0.23816
  1   297     -1.81402    0.22768
  1   298     -1.66968    0.17666


No gap

Forces in eV/Ang:
  0 Cu    0.00082    0.00004    0.03733
  1 Cu    0.00050    0.00114    0.04555
  2 Cu    0.00161    0.00067    0.04365
  3 Cu    0.00218    0.00107    0.04690
  4 Cu    0.00632   -0.00916   -0.02211
  5 Cu    0.00924   -0.00699   -0.02093
  6 Cu   -0.01122   -0.01914   -0.01504
  7 Cu   -0.00476   -0.01177   -0.00027
  8 Cu    0.00114    0.00216    0.01075
  9 Cu   -0.00060   -0.00158    0.00682
 10 Cu   -0.00035    0.00099    0.00559
 11 Cu    0.00180   -0.00102    0.00641
 12 Cu    0.00307    0.00090   -0.00608
 13 Cu    0.00244    0.00151   -0.00135
 14 Cu   -0.00062    0.00113   -0.00374
 15 Cu   -0.00296    0.00326   -0.00224
 16 Cu   -0.00043   -0.00042    0.04861
 17 Cu   -0.00110    0.00184    0.03775
 18 Cu    0.00079    0.00002    0.03728
 19 Cu    0.00052    0.00128    0.04560
 20 Cu   -0.01109   -0.01899   -0.01444
 21 Cu   -0.00455   -0.01103    0.00036
 22 Cu   -0.01272   -0.00216   -0.02366
 23 Cu    0.00037    0.00187    0.00612
 24 Cu    0.00023    0.00058    0.00522
 25 Cu    0.00066   -0.00043    0.00425
 26 Cu    0.00111    0.00353    0.00632
 27 Cu    0.00219   -0.00020   -0.00443
 28 Cu    0.00357    0.00312   -0.00563
 29 Cu    0.00135   -0.00420   -0.00387
 30 Cu   -0.00043   -0.00043    0.04862
 31 Cu   -0.00113    0.00168    0.03768
 32 Cu   -0.01282   -0.00322   -0.02463
 33 Cu   -0.00678   -0.00392   -0.04013
 34 Cu    0.00064    0.00188    0.00562
 35 Cu    0.00104    0.00213    0.00974
 36 Cu   -0.00021   -0.00001   -0.00161
 37 Cu    0.00216    0.00289   -0.00786
 38 Cu    0.00164    0.00072    0.04375
 39 Cu    0.00212    0.00120    0.04697
 40 Cu   -0.00696   -0.00380   -0.03929
 41 Cu    0.00637   -0.00899   -0.02138
 42 Cu    0.00898   -0.00620   -0.02034
 43 Cu    0.00024    0.00006    0.00863
 44 Cu    0.00089    0.00097    0.00630
 45 Cu   -0.00092    0.00198   -0.00060
 46 Cu   -0.00197   -0.00092   -0.00449
 47 Cu    0.00013    0.00173   -0.00257
 48 H    -0.00473    0.01021   -0.00060
 49 H    -0.00101    0.01112   -0.00801
 50 H    -0.00515    0.00083    0.00651
 51 H     0.04818    0.00252    0.01202
 52 H     0.01060    0.00020   -0.03291
 53 H     0.00803    0.02249   -0.00156
 54 H     0.00007    0.01047    0.00087
 55 H    -0.02598   -0.03987   -0.01422
 56 H    -0.00674    0.00192   -0.00164
 57 H     0.02223   -0.03031    0.00434
 58 H     0.00077    0.00724    0.02098
 59 H    -0.02834    0.00341    0.00884
 60 H    -0.03171    0.00549    0.00945
 61 H    -0.01344   -0.00061    0.05771
 62 H    -0.00712   -0.00063    0.00778
 63 H     0.00467    0.01137   -0.00203
 64 H     0.01036    0.02464    0.00978
 65 H    -0.01285    0.01654   -0.00925
 66 O     0.00795   -0.00449    0.01028
 67 O    -0.07533    0.00861    0.05390
 68 O     0.00799    0.02429   -0.00723
 69 O     0.03941    0.05740    0.00867
 70 O    -0.03601    0.04099   -0.03132
 71 O     0.04710    0.00619   -0.06953
 72 O     0.00781   -0.01507   -0.00588
 73 O     0.03536   -0.05111   -0.02137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160826    1.470113   14.191873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444478    3.691669   14.193385    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731234    1.472282   14.202048    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017686    3.691688   14.203536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292501    4.420177   16.336433    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012636    2.199501   16.330376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724142    4.425711   16.295853    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437696    2.196090   16.316320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731198    5.924332   14.202196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017818    8.143360   14.203726    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297264    5.915612   14.204843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580054    8.147772   14.194730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581847    6.651135   16.298298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292507    8.872118   16.336640    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012626    6.651921   16.331089    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297237    1.463160   14.204542    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580123    3.696126   14.194208    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152029    4.424971   16.288753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581825    2.198887   16.297892    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160868    5.922511   14.192287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444399    8.143264   14.193637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724255    8.877667   16.296123    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437684    6.648441   16.316965    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151921    8.876871   16.288640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337606    1.656181   19.658747    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357322    2.554347   18.531459    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156417    2.341151   20.057874    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030977    4.524586   19.634527    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191495    4.467958   18.532127    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802557    3.900461   19.690142    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370588    4.786097   18.522344    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694073    1.439824   20.055656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641812    3.133346   20.063089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337259    6.109131   19.659198    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357745    7.007065   18.531354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.157950    6.793512   20.058159    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032146    8.975995   19.635957    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192653    8.920079   18.532493    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802644    8.352080   19.689547    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370715    9.237526   18.522262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.694329    5.891478   20.055684    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642032    7.585619   20.063398    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477555    2.501984   19.551130    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051225    4.476568   19.549003    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345074    0.289561   19.544226    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140988    2.292112   20.440571    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477447    6.953833   19.551705    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051450    8.928423   19.550048    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344540    4.742413   19.544369    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141894    6.744303   20.440506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:47  -4.32   +inf  -269.882921    3             
iter:   2  13:06:05  -4.57  -3.27  -269.880493    3             
iter:   3  13:06:23  -5.43  -3.37  -269.876374    3             
iter:   4  13:06:41  -6.07  -3.89  -269.876209    3             
iter:   5  13:06:59  -6.00  -4.10  -269.876048    3             
iter:   6  13:07:18  -6.63  -4.08  -269.876013    2             
iter:   7  13:07:36  -6.06  -4.30  -269.876168    3             
iter:   8  13:07:54  -7.66  -4.43  -269.876146    2             

Converged after 8 iterations.

Dipole moment: (46.813839, -12.105724, 0.904103) |e|*Ang

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

Kinetic:       -620.599348
Potential:     +464.829793
External:        +0.000000
XC:            -124.786647
Entropy (-ST):   -0.522249
Local:          +10.941180
--------------------------
Free energy:   -270.137271
Extrapolated:  -269.876146

Fermi level: -1.58174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86073    0.23553
  0   296     -1.84931    0.23389
  0   297     -1.68949    0.18650
  0   298     -1.30139    0.01428

  1   295     -1.89569    0.23962
  1   296     -1.88199    0.23817
  1   297     -1.81459    0.22780
  1   298     -1.66980    0.17674


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00004    0.03976
  1 Cu    0.00062    0.00132    0.04784
  2 Cu    0.00151    0.00064    0.04614
  3 Cu    0.00216    0.00124    0.04937
  4 Cu    0.00647   -0.00838   -0.01702
  5 Cu    0.00945   -0.00636   -0.01595
  6 Cu   -0.01082   -0.01851   -0.01076
  7 Cu   -0.00471   -0.01083    0.00421
  8 Cu    0.00053    0.00062    0.00974
  9 Cu   -0.00013   -0.00298    0.00704
 10 Cu   -0.00098   -0.00103    0.00644
 11 Cu   -0.00093   -0.00306    0.00695
 12 Cu    0.00113   -0.00155    0.00301
 13 Cu    0.00132   -0.00271    0.00500
 14 Cu   -0.00049   -0.00108    0.00729
 15 Cu   -0.00277   -0.00146    0.00300
 16 Cu   -0.00047   -0.00028    0.05085
 17 Cu   -0.00125    0.00171    0.04020
 18 Cu    0.00097    0.00013    0.03966
 19 Cu    0.00064    0.00122    0.04784
 20 Cu   -0.01052   -0.01830   -0.01054
 21 Cu   -0.00448   -0.01050    0.00453
 22 Cu   -0.01207   -0.00135   -0.01995
 23 Cu   -0.00047   -0.00095    0.00706
 24 Cu   -0.00251   -0.00144    0.00646
 25 Cu   -0.00115   -0.00200    0.00599
 26 Cu    0.00095    0.00049    0.00700
 27 Cu   -0.00086   -0.00143    0.00161
 28 Cu    0.00170   -0.00165    0.00356
 29 Cu    0.00095   -0.00512    0.00252
 30 Cu   -0.00048   -0.00046    0.05095
 31 Cu   -0.00125    0.00182    0.04019
 32 Cu   -0.01213   -0.00218   -0.02035
 33 Cu   -0.00631   -0.00327   -0.03531
 34 Cu   -0.00066    0.00108    0.00639
 35 Cu    0.00058   -0.00138    0.01001
 36 Cu   -0.00177   -0.00143    0.00357
 37 Cu   -0.00086   -0.00061    0.00103
 38 Cu    0.00150    0.00080    0.04622
 39 Cu    0.00215    0.00114    0.04931
 40 Cu   -0.00652   -0.00302   -0.03484
 41 Cu    0.00638   -0.00831   -0.01662
 42 Cu    0.00922   -0.00579   -0.01565
 43 Cu    0.00040   -0.00194    0.00852
 44 Cu    0.00109   -0.00063    0.00622
 45 Cu   -0.00158   -0.00162    0.00486
 46 Cu   -0.00246   -0.00270    0.00283
 47 Cu   -0.00108   -0.00156    0.00679
 48 H    -0.00270    0.00099   -0.00251
 49 H     0.00305    0.00560   -0.00488
 50 H    -0.00288    0.00237    0.00528
 51 H     0.01946    0.00287    0.01525
 52 H     0.00105    0.00318    0.00547
 53 H     0.00221    0.00779    0.00242
 54 H     0.00167    0.00290   -0.00078
 55 H    -0.01442   -0.01855   -0.00567
 56 H    -0.01151    0.01872   -0.00796
 57 H     0.01509   -0.02640    0.00012
 58 H     0.00430    0.00246    0.01146
 59 H    -0.00996    0.00185    0.00317
 60 H    -0.00739    0.00456    0.01095
 61 H    -0.00908    0.00298    0.02744
 62 H    -0.00235   -0.00044    0.00754
 63 H     0.00473    0.00319   -0.00215
 64 H    -0.00183    0.00080   -0.00037
 65 H    -0.00473    0.01244   -0.00482
 66 O     0.00073    0.00046    0.00746
 67 O    -0.02428    0.00456   -0.01520
 68 O    -0.00604    0.01723   -0.00434
 69 O     0.03156    0.01001    0.00939
 70 O    -0.01499    0.03439   -0.01376
 71 O     0.00757    0.00259   -0.03358
 72 O    -0.00496    0.00721   -0.00346
 73 O     0.01332   -0.00077    0.00550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160256    1.468861   14.192496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444086    3.690192   14.193704    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730703    1.470853   14.202324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016847    3.690101   14.204039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291420    4.417879   16.336209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011838    2.196770   16.329908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723379    4.423702   16.295366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436903    2.193530   16.315435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730706    5.922978   14.202736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016769    8.141908   14.204269    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296460    5.914115   14.205503    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579592    8.146287   14.195267    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580517    6.648848   16.298107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291540    8.869339   16.336737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011945    6.649238   16.330745    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296591    1.462024   14.205050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579622    3.694453   14.195131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151036    4.422598   16.288515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580476    2.196412   16.297941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160405    5.920950   14.192942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444172    8.141959   14.193887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723410    8.875364   16.295777    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436748    6.646004   16.316421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150922    8.874041   16.288858    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337779    1.659586   19.658676    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357377    2.556466   18.531302    ( 0.0000,  0.0000,  0.0000)
  50 H      6.157872    2.341602   20.058181    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030788    4.526116   19.633926    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191105    4.467751   18.531670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801863    3.904592   19.689303    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369769    4.790564   18.521011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695178    1.437890   20.056126    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641781    3.132606   20.063827    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337640    6.112061   19.659403    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357617    7.009303   18.531875    ( 0.0000,  0.0000,  0.0000)
  59 H      6.159740    6.794160   20.058259    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031012    8.977497   19.635275    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192328    8.919839   18.532791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801813    8.356100   19.688810    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370208    9.241715   18.521112    ( 0.0000,  0.0000,  0.0000)
  64 H      4.695355    5.890579   20.056217    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642149    7.585094   20.064448    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476561    2.504271   19.551567    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049866    4.476606   19.547724    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344240    0.293357   19.543149    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142736    2.292022   20.440891    ( 0.0000,  0.0000,  0.0000)
  70 O      7.477262    6.957770   19.552257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050633    8.928263   19.549353    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344098    4.746418   19.543389    ( 0.0000,  0.0000,  0.0000)
  73 O      5.141943    6.742973   20.441276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:25  -4.18   +inf  -269.882041    3             
iter:   2  13:08:43  -4.64  -3.28  -269.880594    2             
iter:   3  13:09:01  -5.38  -3.39  -269.876594    2             
iter:   4  13:09:19  -5.21  -3.73  -269.876605    3             
iter:   5  13:09:38  -6.36  -4.00  -269.876550    3             
iter:   6  13:09:56  -6.18  -3.95  -269.876306    2             
iter:   7  13:10:14  -6.57  -4.25  -269.876266    3             
iter:   8  13:10:32  -7.39  -4.35  -269.876254    2             
iter:   9  13:10:50  -6.91  -4.34  -269.876251    2             
iter:  10  13:11:08  -7.43  -4.61  -269.876277    2             

Converged after 10 iterations.

Dipole moment: (46.895414, -11.728853, 0.906513) |e|*Ang

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

Kinetic:       -620.331546
Potential:     +464.576249
External:        +0.000000
XC:            -124.805898
Entropy (-ST):   -0.522430
Local:          +10.946134
--------------------------
Free energy:   -270.137492
Extrapolated:  -269.876277

Fermi level: -1.58112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86016    0.23554
  0   296     -1.84833    0.23384
  0   297     -1.68858    0.18637
  0   298     -1.30080    0.01429

  1   295     -1.89578    0.23969
  1   296     -1.88118    0.23815
  1   297     -1.81355    0.22772
  1   298     -1.66927    0.17678


No gap

Forces in eV/Ang:
  0 Cu    0.00090    0.00010    0.03629
  1 Cu    0.00035    0.00121    0.04458
  2 Cu    0.00177    0.00074    0.04268
  3 Cu    0.00238    0.00114    0.04595
  4 Cu    0.00642   -0.00906   -0.01964
  5 Cu    0.00893   -0.00682   -0.01803
  6 Cu   -0.01107   -0.01865   -0.01164
  7 Cu   -0.00465   -0.01188    0.00264
  8 Cu    0.00020   -0.00003    0.00472
  9 Cu   -0.00094   -0.00017    0.00258
 10 Cu    0.00007    0.00075    0.00150
 11 Cu    0.00262    0.00019    0.00124
 12 Cu    0.00279   -0.00007   -0.00278
 13 Cu    0.00049    0.00161    0.00128
 14 Cu   -0.00171   -0.00090   -0.00156
 15 Cu   -0.00265    0.00294    0.00151
 16 Cu   -0.00064   -0.00046    0.04765
 17 Cu   -0.00118    0.00174    0.03669
 18 Cu    0.00089   -0.00002    0.03639
 19 Cu    0.00038    0.00124    0.04462
 20 Cu   -0.01123   -0.01900   -0.01064
 21 Cu   -0.00464   -0.01138    0.00357
 22 Cu   -0.01274   -0.00257   -0.01944
 23 Cu   -0.00008    0.00066    0.00046
 24 Cu    0.00367    0.00115    0.00087
 25 Cu    0.00183   -0.00045   -0.00203
 26 Cu    0.00015    0.00360    0.00143
 27 Cu    0.00350   -0.00064   -0.00140
 28 Cu    0.00205    0.00322   -0.00455
 29 Cu   -0.00078   -0.00088   -0.00006
 30 Cu   -0.00067   -0.00038    0.04759
 31 Cu   -0.00118    0.00174    0.03671
 32 Cu   -0.01274   -0.00309   -0.02078
 33 Cu   -0.00706   -0.00389   -0.03666
 34 Cu    0.00100   -0.00099    0.00068
 35 Cu    0.00019    0.00319    0.00208
 36 Cu    0.00100   -0.00052    0.00132
 37 Cu    0.00386    0.00190   -0.00366
 38 Cu    0.00175    0.00065    0.04278
 39 Cu    0.00236    0.00116    0.04601
 40 Cu   -0.00700   -0.00420   -0.03566
 41 Cu    0.00649   -0.00939   -0.01903
 42 Cu    0.00896   -0.00637   -0.01701
 43 Cu   -0.00056    0.00053    0.00212
 44 Cu   -0.00188    0.00079    0.00267
 45 Cu   -0.00148    0.00061   -0.00031
 46 Cu   -0.00106    0.00031   -0.00062
 47 Cu    0.00158    0.00288   -0.00155
 48 H     0.00361   -0.00254    0.00277
 49 H    -0.00158    0.01125    0.00633
 50 H     0.00504    0.00675   -0.00265
 51 H    -0.00942    0.00488    0.00959
 52 H     0.00031    0.00068   -0.01263
 53 H     0.00287    0.01685   -0.00098
 54 H     0.00042    0.00869    0.00542
 55 H     0.00714    0.02093    0.01059
 56 H    -0.00277    0.00580   -0.00513
 57 H     0.00148    0.00283    0.00272
 58 H    -0.00232    0.01179    0.00531
 59 H    -0.03307   -0.00028    0.01159
 60 H     0.00190    0.00444    0.00669
 61 H    -0.00415   -0.00003    0.00025
 62 H    -0.00446    0.00279    0.00370
 63 H     0.00224    0.00850   -0.00318
 64 H    -0.01013   -0.01065   -0.00893
 65 H    -0.00119   -0.01138    0.00165
 66 O     0.00678    0.01188   -0.01367
 67 O     0.01560   -0.00657    0.02602
 68 O     0.01664    0.02179    0.00001
 69 O    -0.02775   -0.02836   -0.01146
 70 O    -0.00730   -0.01482   -0.00876
 71 O    -0.00251    0.00543    0.01161
 72 O    -0.00309    0.00271   -0.00836
 73 O     0.05305    0.04012   -0.01671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159250    1.466811   14.193381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443325    3.687938   14.194013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729842    1.468736   14.202385    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015833    3.687744   14.204469    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289913    4.414120   16.334998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010537    2.192917   16.328550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721987    4.420382   16.294065    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435320    2.189929   16.313703    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729882    5.920878   14.203151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015645    8.139758   14.204613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295501    5.911739   14.206023    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578780    8.144145   14.195802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578905    6.644948   16.297272    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290166    8.865374   16.335644    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010605    6.644906   16.329453    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295768    1.460009   14.205516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578769    3.692074   14.196260    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149596    4.418668   16.287742    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578859    2.192784   16.297777    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159479    5.918598   14.193766    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443477    8.139956   14.194034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721939    8.871790   16.294804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435192    6.642035   16.314935    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149461    8.869946   16.288309    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337281    1.664042   19.659331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357004    2.559883   18.531481    ( 0.0000,  0.0000,  0.0000)
  50 H      6.160441    2.342336   20.057367    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030614    4.528927   19.635048    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190853    4.467458   18.531312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799895    3.913275   19.688595    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367216    4.798896   18.519988    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697179    1.436002   20.056511    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642058    3.130683   20.064182    ( 0.0000,  0.0000,  0.0000)
  57 H      0.337849    6.115694   19.660640    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357033    7.013124   18.532564    ( 0.0000,  0.0000,  0.0000)
  59 H      6.161097    6.795130   20.057605    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030671    8.980382   19.635993    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191889    8.919505   18.533892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799477    8.364094   19.688429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368327    9.249773   18.519085    ( 0.0000,  0.0000,  0.0000)
  64 H      4.697342    5.889394   20.056233    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643074    7.583220   20.065451    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475764    2.507926   19.551479    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049805    4.476321   19.547776    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342526    0.301685   19.542860    ( 0.0000,  0.0000,  0.0000)
  69 O      5.144666    2.290511   20.439550    ( 0.0000,  0.0000,  0.0000)
  70 O      7.476382    6.961797   19.552734    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049729    8.928461   19.549748    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342130    4.754354   19.541615    ( 0.0000,  0.0000,  0.0000)
  73 O      5.144086    6.742326   20.440784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:11:39  -3.89   +inf  -269.880652    3             
iter:   2  13:11:57  -4.92  -3.37  -269.878694    3             
iter:   3  13:12:16  -5.69  -3.48  -269.877411    3             
iter:   4  13:12:34  -5.45  -3.63  -269.876894    3             
iter:   5  13:12:52  -5.52  -3.82  -269.876929    2             
iter:   6  13:13:10  -6.00  -3.98  -269.876890    2             
iter:   7  13:13:28  -5.82  -4.05  -269.876758    3             
iter:   8  13:13:46  -7.39  -4.15  -269.876734    2             
iter:   9  13:14:04  -6.91  -4.25  -269.876702    2             
iter:  10  13:14:22  -6.25  -4.30  -269.876740    2             
iter:  11  13:14:40  -7.36  -4.65  -269.876706    2             
iter:  12  13:14:58  -7.93  -4.82  -269.876705    2             

Converged after 12 iterations.

Dipole moment: (46.988261, -11.146886, 0.908351) |e|*Ang

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

Kinetic:       -620.297418
Potential:     +464.567658
External:        +0.000000
XC:            -124.836949
Entropy (-ST):   -0.522464
Local:          +10.951236
--------------------------
Free energy:   -270.137937
Extrapolated:  -269.876705

Fermi level: -1.57954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85865    0.23555
  0   296     -1.84591    0.23371
  0   297     -1.68619    0.18598
  0   298     -1.29989    0.01438

  1   295     -1.89565    0.23984
  1   296     -1.87911    0.23810
  1   297     -1.81202    0.22773
  1   298     -1.66826    0.17708


No gap

Forces in eV/Ang:
  0 Cu    0.00093    0.00009    0.03662
  1 Cu    0.00043    0.00121    0.04484
  2 Cu    0.00171    0.00072    0.04291
  3 Cu    0.00231    0.00113    0.04624
  4 Cu    0.00577   -0.01035   -0.01875
  5 Cu    0.00759   -0.00798   -0.01641
  6 Cu   -0.01121   -0.01987   -0.00941
  7 Cu   -0.00504   -0.01329    0.00369
  8 Cu    0.00030   -0.00090   -0.00255
  9 Cu   -0.00160    0.00115   -0.00266
 10 Cu    0.00032    0.00048   -0.00216
 11 Cu    0.00370    0.00142   -0.00430
 12 Cu    0.00461   -0.00042    0.00583
 13 Cu    0.00082    0.00261    0.00764
 14 Cu   -0.00099   -0.00299    0.00806
 15 Cu   -0.00167    0.00342    0.00893
 16 Cu   -0.00057   -0.00047    0.04796
 17 Cu   -0.00117    0.00181    0.03697
 18 Cu    0.00088    0.00001    0.03664
 19 Cu    0.00044    0.00133    0.04484
 20 Cu   -0.01173   -0.02061   -0.00896
 21 Cu   -0.00536   -0.01288    0.00513
 22 Cu   -0.01312   -0.00454   -0.01649
 23 Cu   -0.00039    0.00045   -0.00618
 24 Cu    0.00582    0.00131   -0.00306
 25 Cu    0.00266    0.00061   -0.00807
 26 Cu   -0.00007    0.00310   -0.00368
 27 Cu    0.00372   -0.00118    0.00588
 28 Cu    0.00108    0.00420    0.00192
 29 Cu   -0.00002    0.00357    0.00663
 30 Cu   -0.00061   -0.00044    0.04780
 31 Cu   -0.00115    0.00175    0.03702
 32 Cu   -0.01300   -0.00446   -0.01857
 33 Cu   -0.00825   -0.00554   -0.03377
 34 Cu    0.00125   -0.00190   -0.00398
 35 Cu    0.00006    0.00392   -0.00615
 36 Cu   -0.00046    0.00051    0.00722
 37 Cu    0.00403    0.00197    0.00173
 38 Cu    0.00172    0.00067    0.04302
 39 Cu    0.00232    0.00117    0.04621
 40 Cu   -0.00783   -0.00616   -0.03356
 41 Cu    0.00584   -0.01099   -0.01809
 42 Cu    0.00806   -0.00770   -0.01479
 43 Cu   -0.00043    0.00142   -0.00540
 44 Cu   -0.00341    0.00054   -0.00102
 45 Cu    0.00112    0.00042    0.00468
 46 Cu   -0.00059    0.00144    0.00576
 47 Cu    0.00100    0.00548    0.00624
 48 H     0.01946   -0.01818    0.00280
 49 H    -0.00287    0.01227   -0.00258
 50 H     0.00741    0.00770   -0.01111
 51 H     0.01078    0.00303   -0.00103
 52 H    -0.00634    0.00053   -0.00142
 53 H    -0.00076    0.00427   -0.00285
 54 H     0.00419    0.00778   -0.02024
 55 H     0.00414    0.01706    0.00188
 56 H     0.00295   -0.00266   -0.00560
 57 H    -0.00813    0.02656   -0.00470
 58 H    -0.00056    0.01213    0.00043
 59 H    -0.00987    0.00296    0.00184
 60 H    -0.00581    0.00418    0.00255
 61 H    -0.00615    0.00040   -0.01405
 62 H     0.01056    0.02046   -0.00134
 63 H     0.00263    0.00613    0.04609
 64 H    -0.00696   -0.00374   -0.00783
 65 H    -0.00859   -0.00296   -0.00329
 66 O    -0.00396    0.03769   -0.00376
 67 O    -0.00816   -0.00244    0.01710
 68 O     0.01832    0.00364   -0.05417
 69 O    -0.03360   -0.00313    0.01519
 70 O     0.01226   -0.02845   -0.00431
 71 O     0.00883   -0.00289    0.02456
 72 O     0.02394    0.02052    0.02743
 73 O     0.01347    0.01529    0.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155917    1.459945   14.194560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440704    3.680872   14.193771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727155    1.461887   14.201559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012975    3.680327   14.204659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285170    4.401521   16.332535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006228    2.180879   16.325389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717491    4.409002   16.291148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430186    2.178480   16.309158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727227    5.913960   14.203010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012816    8.132809   14.204678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292684    5.904062   14.206351    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.575930    8.137208   14.196225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574040    6.631980   16.295304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285566    8.852885   16.332862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006029    6.631437   16.326458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293242    1.452985   14.205947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.575819    3.684620   14.198008    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144837    4.405825   16.285479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573963    2.180981   16.297995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156355    5.911200   14.194657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440742    8.133418   14.193506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717437    8.860129   16.292292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430259    6.629226   16.310805    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144666    8.857331   16.286571    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337343    1.678488   19.660087    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354362    2.573148   18.531753    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165687    2.345059   20.055795    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030805    4.536589   19.633868    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192516    4.464478   18.530159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795955    3.938737   19.683823    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361368    4.826024   18.512414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701634    1.429844   20.057029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641125    3.123427   20.065050    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339220    6.129292   19.662713    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354430    7.027514   18.535600    ( 0.0000,  0.0000,  0.0000)
  59 H      6.162872    6.798280   20.057584    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029527    8.988203   19.634450    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193486    8.916353   18.536109    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796269    8.390196   19.684474    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364189    9.275876   18.515549    ( 0.0000,  0.0000,  0.0000)
  64 H      4.701948    5.885163   20.055966    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642627    7.577477   20.068188    ( 0.0000,  0.0000,  0.0000)
  66 O      7.473334    2.521318   19.553185    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049527    4.474261   19.547447    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339096    0.326145   19.535956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147268    2.286061   20.438494    ( 0.0000,  0.0000,  0.0000)
  70 O      7.473137    6.974313   19.553338    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048129    8.926953   19.550020    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339724    4.780729   19.538778    ( 0.0000,  0.0000,  0.0000)
  73 O      5.147416    6.739157   20.441366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:30  -2.93   +inf  -269.900265    4             
iter:   2  13:15:48  -4.19  -3.00  -269.886578    3             
iter:   3  13:16:06  -4.58  -3.13  -269.883643    3             
iter:   4  13:16:24  -4.82  -3.20  -269.880567    3             
iter:   5  13:16:42  -4.58  -3.32  -269.880473    3             
iter:   6  13:17:00  -5.18  -3.46  -269.879170    3             
iter:   7  13:17:18  -4.96  -3.66  -269.878807    3             
iter:   8  13:17:36  -6.06  -3.70  -269.878507    2             
iter:   9  13:17:54  -5.25  -3.79  -269.878466    3             
iter:  10  13:18:13  -6.42  -4.17  -269.878257    2             
iter:  11  13:18:31  -6.31  -4.31  -269.878325    2             
iter:  12  13:18:49  -6.61  -4.41  -269.878339    2             
iter:  13  13:19:07  -6.65  -4.51  -269.878331    2             
iter:  14  13:19:25  -6.83  -4.53  -269.878278    2             
iter:  15  13:19:43  -7.27  -4.80  -269.878258    2             
iter:  16  13:20:01  -7.72  -4.80  -269.878272    2             

Converged after 16 iterations.

Dipole moment: (47.277687, -9.032381, 0.910122) |e|*Ang

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

Kinetic:       -619.952365
Potential:     +464.297198
External:        +0.000000
XC:            -124.906092
Entropy (-ST):   -0.522556
Local:          +10.944266
--------------------------
Free energy:   -270.139550
Extrapolated:  -269.878272

Fermi level: -1.57808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85730    0.23556
  0   296     -1.84256    0.23342
  0   297     -1.68317    0.18523
  0   298     -1.29989    0.01458

  1   295     -1.89925    0.24032
  1   296     -1.87624    0.23793
  1   297     -1.81028    0.22767
  1   298     -1.66797    0.17768


No gap

Forces in eV/Ang:
  0 Cu    0.00112    0.00016    0.03600
  1 Cu    0.00038    0.00125    0.04441
  2 Cu    0.00186    0.00085    0.04218
  3 Cu    0.00265    0.00113    0.04563
  4 Cu    0.00422   -0.01440   -0.02128
  5 Cu    0.00432   -0.01202   -0.01742
  6 Cu   -0.01274   -0.02440   -0.00850
  7 Cu   -0.00628   -0.01786    0.00216
  8 Cu    0.00110   -0.00114   -0.01604
  9 Cu   -0.00224    0.00310   -0.01161
 10 Cu    0.00136   -0.00007   -0.00701
 11 Cu    0.00469    0.00344   -0.01444
 12 Cu    0.00450   -0.00024    0.01494
 13 Cu   -0.00317    0.00404    0.01618
 14 Cu    0.00013   -0.00647    0.01755
 15 Cu    0.00235   -0.00136    0.02301
 16 Cu   -0.00080   -0.00061    0.04766
 17 Cu   -0.00129    0.00198    0.03662
 18 Cu    0.00097    0.00002    0.03628
 19 Cu    0.00027    0.00148    0.04438
 20 Cu   -0.01399   -0.02617   -0.00926
 21 Cu   -0.00734   -0.01812    0.00405
 22 Cu   -0.01544   -0.01090   -0.01459
 23 Cu   -0.00020   -0.00018   -0.01683
 24 Cu    0.00706    0.00051   -0.01148
 25 Cu    0.00267    0.00257   -0.01867
 26 Cu   -0.00013    0.00040   -0.01269
 27 Cu    0.00731    0.00290    0.01446
 28 Cu    0.00230    0.00390    0.01209
 29 Cu   -0.00149    0.01204    0.01459
 30 Cu   -0.00084   -0.00039    0.04733
 31 Cu   -0.00132    0.00180    0.03688
 32 Cu   -0.01516   -0.00917   -0.01766
 33 Cu   -0.01183   -0.01065   -0.03209
 34 Cu    0.00059   -0.00151   -0.01325
 35 Cu    0.00004    0.00380   -0.02274
 36 Cu    0.00124    0.00719    0.02237
 37 Cu    0.00701   -0.00153    0.00864
 38 Cu    0.00195    0.00063    0.04267
 39 Cu    0.00274    0.00117    0.04559
 40 Cu   -0.01083   -0.01219   -0.03361
 41 Cu    0.00438   -0.01577   -0.01992
 42 Cu    0.00564   -0.01258   -0.01522
 43 Cu    0.00059    0.00222   -0.02011
 44 Cu   -0.00392   -0.00097   -0.00565
 45 Cu    0.00023   -0.00029    0.01257
 46 Cu    0.00054    0.00548    0.01858
 47 Cu    0.00202    0.00951    0.01130
 48 H     0.02846   -0.01796    0.00103
 49 H     0.00147    0.00917    0.03549
 50 H    -0.00795    0.00790   -0.01167
 51 H     0.02857   -0.00127   -0.01415
 52 H    -0.01896    0.00286    0.03576
 53 H     0.03292    0.04050    0.00078
 54 H     0.01579    0.00158    0.10756
 55 H     0.00581    0.02983   -0.00283
 56 H     0.00268   -0.00201   -0.00504
 57 H    -0.02155    0.05225   -0.02426
 58 H    -0.00299    0.00344   -0.05200
 59 H     0.03237    0.00686   -0.01760
 60 H     0.01344   -0.00030   -0.00888
 61 H    -0.00895    0.00261   -0.05296
 62 H    -0.00108   -0.01275   -0.00830
 63 H     0.00621   -0.00178   -0.06023
 64 H    -0.00233    0.00422   -0.00381
 65 H    -0.00811   -0.00203   -0.00094
 66 O    -0.01285    0.04298   -0.05001
 67 O    -0.01359    0.01828   -0.01157
 68 O     0.03236    0.09463    0.09065
 69 O    -0.02575    0.00273    0.02469
 70 O     0.04362   -0.03401    0.06454
 71 O    -0.00499    0.00251    0.06328
 72 O    -0.01816    0.03742   -0.09722
 73 O    -0.05863    0.01170    0.01439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145368    1.438214   14.198291    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.432411    3.658512   14.193004    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.718650    1.440211   14.198945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003930    3.656854   14.205262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.270157    4.361646   16.324738    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992589    2.142782   16.315385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703261    4.372985   16.281915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.413936    2.142249   16.294774    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.718823    5.892065   14.202566    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.003863    8.110815   14.204886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.283771    5.879768   14.207386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.566909    8.115254   14.197563    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.558642    6.590939   16.289078    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.271007    8.813361   16.324057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.991548    6.588810   16.316979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285248    1.430753   14.207313    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.566482    3.661029   14.203542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.129776    4.365181   16.278317    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558468    2.143626   16.298687    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.146469    5.887787   14.197478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.432086    8.112728   14.191835    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.703188    8.823223   16.284340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.414647    6.588689   16.297733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.129489    8.817406   16.281068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337538    1.724205   19.662478    ( 0.0000,  0.0000,  0.0000)
  49 H      7.346000    2.615130   18.532615    ( 0.0000,  0.0000,  0.0000)
  50 H      6.182290    2.353674   20.050820    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031409    4.560836   19.630132    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197780    4.455048   18.526511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783486    4.019318   19.668720    ( 0.0000,  0.0000,  0.0000)
  54 H      1.342859    4.911880   18.488441    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715735    1.410358   20.058668    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638171    3.100465   20.067796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.343560    6.172328   19.669276    ( 0.0000,  0.0000,  0.0000)
  58 H      7.346194    7.073055   18.545207    ( 0.0000,  0.0000,  0.0000)
  59 H      6.168489    6.808247   20.057519    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025905    9.012952   19.629565    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198539    8.906377   18.543126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786114    8.472801   19.671956    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351094    9.358488   18.504359    ( 0.0000,  0.0000,  0.0000)
  64 H      4.716525    5.871774   20.055124    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641213    7.559304   20.076852    ( 0.0000,  0.0000,  0.0000)
  66 O      7.465645    2.563702   19.558583    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048648    4.467739   19.546403    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328242    0.403556   19.514107    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155505    2.271981   20.435153    ( 0.0000,  0.0000,  0.0000)
  70 O      7.462869    7.013921   19.555249    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043067    8.922181   19.550882    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332109    4.864198   19.529799    ( 0.0000,  0.0000,  0.0000)
  73 O      5.157957    6.729126   20.443208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:33  -1.92   +inf  -270.160353    4             
iter:   2  13:20:51  -2.96  -2.40  -270.032616    4             
iter:   3  13:21:09  -3.75  -2.52  -269.917998    3             
iter:   4  13:21:27  -3.65  -2.68  -269.882233    4             
iter:   5  13:21:45  -3.59  -2.85  -269.872199    3             
iter:   6  13:22:03  -4.26  -3.02  -269.870713    3             
iter:   7  13:22:21  -3.88  -3.09  -269.869851    3             
iter:   8  13:22:39  -5.42  -3.18  -269.866883    2             
iter:   9  13:22:57  -4.78  -3.28  -269.862723    2             
iter:  10  13:23:15  -4.56  -3.42  -269.863475    3             
iter:  11  13:23:33  -5.39  -3.64  -269.862012    2             
iter:  12  13:23:52  -6.54  -3.83  -269.861981    2             
iter:  13  13:24:10  -5.42  -3.87  -269.862060    2             
iter:  14  13:24:28  -6.49  -4.20  -269.861917    3             
iter:  15  13:24:46  -6.91  -4.36  -269.861851    2             
iter:  16  13:25:04  -5.85  -4.39  -269.861899    2             
iter:  17  13:25:22  -7.39  -4.51  -269.861853    2             
iter:  18  13:25:40  -6.93  -4.69  -269.861833    2             
iter:  19  13:25:58  -7.68  -4.87  -269.861829    2             

Converged after 19 iterations.

Dipole moment: (48.112479, -2.165197, 0.912752) |e|*Ang

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

Kinetic:       -618.895174
Potential:     +463.486168
External:        +0.000000
XC:            -125.125536
Entropy (-ST):   -0.522885
Local:          +10.934157
--------------------------
Free energy:   -270.123271
Extrapolated:  -269.861829

Fermi level: -1.57507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85412    0.23554
  0   296     -1.83343    0.23245
  0   297     -1.67516    0.18281
  0   298     -1.30161    0.01524

  1   295     -1.91343    0.24180
  1   296     -1.86771    0.23728
  1   297     -1.80665    0.22754
  1   298     -1.66886    0.17967


No gap

Forces in eV/Ang:
  0 Cu    0.00124    0.00002    0.03725
  1 Cu    0.00098    0.00128    0.04550
  2 Cu    0.00165    0.00082    0.04333
  3 Cu    0.00232    0.00128    0.04641
  4 Cu   -0.00241   -0.02678   -0.02992
  5 Cu   -0.00860   -0.02517   -0.02002
  6 Cu   -0.01559   -0.03768   -0.00661
  7 Cu   -0.00985   -0.03292   -0.00286
  8 Cu    0.00404   -0.00407   -0.06066
  9 Cu   -0.00468    0.01265   -0.04175
 10 Cu    0.00440   -0.00273   -0.02133
 11 Cu    0.00884    0.01223   -0.04865
 12 Cu    0.00794    0.00846    0.05845
 13 Cu   -0.01269    0.00837    0.05465
 14 Cu    0.00341   -0.01089    0.06361
 15 Cu    0.01975   -0.00717    0.07744
 16 Cu    0.00002   -0.00077    0.04893
 17 Cu   -0.00108    0.00219    0.03830
 18 Cu    0.00054    0.00050    0.03755
 19 Cu    0.00038    0.00192    0.04565
 20 Cu   -0.01981   -0.04239   -0.00997
 21 Cu   -0.01338   -0.03273   -0.00018
 22 Cu   -0.02173   -0.02884   -0.00973
 23 Cu   -0.00049    0.00375   -0.05226
 24 Cu    0.01190    0.00051   -0.03660
 25 Cu    0.00626    0.01562   -0.05489
 26 Cu    0.00324   -0.00550   -0.04110
 27 Cu    0.02001    0.01981    0.05120
 28 Cu    0.00329    0.01074    0.04769
 29 Cu   -0.00364    0.04728    0.05009
 30 Cu   -0.00037   -0.00066    0.04847
 31 Cu   -0.00120    0.00204    0.03906
 32 Cu   -0.02073   -0.02418   -0.01437
 33 Cu   -0.02431   -0.02612   -0.02780
 34 Cu    0.00191   -0.00086   -0.04310
 35 Cu    0.00323    0.00554   -0.07991
 36 Cu    0.01085    0.03458    0.09131
 37 Cu    0.01595   -0.00618    0.03958
 38 Cu    0.00193    0.00077    0.04418
 39 Cu    0.00277    0.00097    0.04661
 40 Cu   -0.02108   -0.03007   -0.03308
 41 Cu   -0.00188   -0.03005   -0.02497
 42 Cu   -0.00435   -0.02592   -0.01652
 43 Cu    0.00472    0.01000   -0.06957
 44 Cu   -0.00579   -0.00249   -0.01907
 45 Cu    0.00349    0.00169    0.04049
 46 Cu    0.00759    0.02570    0.06995
 47 Cu    0.00940    0.02377    0.03215
 48 H     0.05447   -0.00161   -0.00569
 49 H     0.01428    0.00858    0.15322
 50 H    -0.05127    0.01573   -0.01507
 51 H     0.10041   -0.01413   -0.05500
 52 H    -0.06206    0.00877    0.15161
 53 H     0.13296    0.17303    0.01381
 54 H     0.05519   -0.00565    0.47704
 55 H     0.01331    0.06979   -0.01407
 56 H     0.00221   -0.00265   -0.00365
 57 H    -0.06282    0.14111   -0.08476
 58 H    -0.01110   -0.01266   -0.22727
 59 H     0.15990    0.02269   -0.07794
 60 H     0.08801   -0.01387   -0.04572
 61 H    -0.01954    0.00658   -0.17447
 62 H    -0.04662   -0.10407   -0.03100
 63 H     0.01487   -0.01389   -0.41510
 64 H     0.01649    0.02890    0.01064
 65 H    -0.00755   -0.00095    0.00790
 66 O    -0.04285    0.03061   -0.19520
 67 O    -0.06497    0.07782   -0.10932
 68 O     0.11514    0.05552    0.50273
 69 O    -0.00487    0.01299    0.05444
 70 O     0.14835   -0.09261    0.28096
 71 O    -0.07656    0.00893    0.19095
 72 O    -0.10626   -0.24424   -0.46657
 73 O    -0.28236   -0.02112    0.04219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154309    1.456633   14.195128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439440    3.677464   14.193654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725858    1.458583   14.201160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011596    3.676749   14.204751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282882    4.395443   16.331347    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004149    2.175072   16.323864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715322    4.403512   16.289741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427709    2.172958   16.306966    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725946    5.910622   14.202942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011452    8.129456   14.204710    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291326    5.900359   14.206508    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.574555    8.133862   14.196429    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571693    6.625724   16.294355    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283347    8.846861   16.331520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003822    6.624940   16.325013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292024    1.449596   14.206156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.574395    3.681024   14.198852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.142541    4.399630   16.284387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571601    2.175287   16.298101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.154848    5.907631   14.195087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439423    8.130265   14.193251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715265    8.854504   16.291080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427879    6.623047   16.308812    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142352    8.851245   16.285732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337373    1.685456   19.660451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353087    2.579547   18.531885    ( 0.0000,  0.0000,  0.0000)
  50 H      6.168218    2.346372   20.055037    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030897    4.540285   19.633298    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193318    4.463041   18.529603    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794054    3.951019   19.681521    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358547    4.839110   18.508760    ( 0.0000,  0.0000,  0.0000)
  55 H      4.703784    1.426874   20.057279    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640674    3.119927   20.065468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.339882    6.135852   19.663713    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353175    7.034456   18.537064    ( 0.0000,  0.0000,  0.0000)
  59 H      6.163728    6.799799   20.057574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028975    8.991975   19.633705    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194256    8.914833   18.537179    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794721    8.402787   19.682565    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362193    9.288468   18.513844    ( 0.0000,  0.0000,  0.0000)
  64 H      4.704170    5.883122   20.055838    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642412    7.574707   20.069509    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472162    2.527779   19.554008    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049393    4.473267   19.547287    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337442    0.337944   19.532625    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148524    2.283915   20.437985    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471572    6.980350   19.553629    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047358    8.926226   19.550152    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338563    4.793451   19.537409    ( 0.0000,  0.0000,  0.0000)
  73 O      5.149023    6.737628   20.441647    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:26:30  -2.05   +inf  -270.642555    4             
iter:   2  13:26:48  -2.52  -2.24  -270.365646    4             
iter:   3  13:27:06  -3.31  -2.35  -269.936242    3             
iter:   4  13:27:24  -3.78  -2.74  -269.897416    4             
iter:   5  13:27:42  -3.72  -2.95  -269.897551    3             
iter:   6  13:28:00  -4.23  -2.90  -269.887350    3             
iter:   7  13:28:18  -3.87  -3.14  -269.884313    3             
iter:   8  13:28:36  -5.23  -3.29  -269.883148    2             
iter:   9  13:28:54  -4.55  -3.31  -269.879414    3             
iter:  10  13:29:12  -5.87  -3.78  -269.879151    2             
iter:  11  13:29:30  -5.08  -3.85  -269.878918    3             
iter:  12  13:29:49  -6.51  -3.96  -269.878797    2             
iter:  13  13:30:07  -5.72  -4.03  -269.878798    3             
iter:  14  13:30:25  -5.92  -4.14  -269.879040    3             
iter:  15  13:30:43  -5.98  -4.12  -269.878819    2             
iter:  16  13:31:01  -7.41  -4.31  -269.878821    2             

Converged after 16 iterations.

Dipole moment: (47.413766, -7.988509, 0.908451) |e|*Ang

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

Kinetic:       -620.540126
Potential:     +464.847123
External:        +0.000000
XC:            -124.869133
Entropy (-ST):   -0.522518
Local:          +10.944573
--------------------------
Free energy:   -270.140080
Extrapolated:  -269.878821

Fermi level: -1.57773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85702    0.23557
  0   296     -1.84126    0.23327
  0   297     -1.68195    0.18482
  0   298     -1.30039    0.01469

  1   295     -1.90141    0.24055
  1   296     -1.87515    0.23785
  1   297     -1.81036    0.22776
  1   298     -1.66829    0.17803


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00001    0.04123
  1 Cu    0.00065    0.00125    0.04904
  2 Cu    0.00169    0.00066    0.04728
  3 Cu    0.00214    0.00112    0.05034
  4 Cu    0.00257   -0.01645   -0.02068
  5 Cu    0.00200   -0.01443   -0.01597
  6 Cu   -0.01273   -0.02656   -0.00674
  7 Cu   -0.00700   -0.02069    0.00289
  8 Cu    0.00362    0.00159   -0.01845
  9 Cu   -0.00150    0.00876   -0.01381
 10 Cu    0.00236    0.00263   -0.00329
 11 Cu    0.00629    0.00943   -0.01467
 12 Cu    0.00581    0.00867    0.02554
 13 Cu   -0.00067    0.00714    0.02936
 14 Cu    0.00478   -0.00138    0.03261
 15 Cu    0.00808    0.00116    0.03667
 16 Cu   -0.00017   -0.00034    0.05199
 17 Cu   -0.00091    0.00212    0.04171
 18 Cu    0.00066    0.00035    0.04097
 19 Cu    0.00053    0.00159    0.04915
 20 Cu   -0.01435   -0.02856   -0.00784
 21 Cu   -0.00839   -0.01991    0.00512
 22 Cu   -0.01560   -0.01328   -0.01198
 23 Cu    0.00072    0.00419   -0.01768
 24 Cu    0.00886    0.00380   -0.00961
 25 Cu    0.00516    0.00901   -0.01902
 26 Cu    0.00269    0.00272   -0.01146
 27 Cu    0.00808    0.01615    0.02650
 28 Cu    0.00451    0.01092    0.02371
 29 Cu    0.00258    0.02633    0.02603
 30 Cu   -0.00022   -0.00063    0.05222
 31 Cu   -0.00095    0.00180    0.04193
 32 Cu   -0.01538   -0.01210   -0.01541
 33 Cu   -0.01345   -0.01301   -0.02953
 34 Cu    0.00272    0.00196   -0.01311
 35 Cu    0.00289    0.00851   -0.02869
 36 Cu    0.00479    0.01616    0.04026
 37 Cu    0.00777    0.00047    0.01977
 38 Cu    0.00176    0.00098    0.04743
 39 Cu    0.00221    0.00131    0.05047
 40 Cu   -0.01212   -0.01490   -0.03165
 41 Cu    0.00275   -0.01784   -0.01864
 42 Cu    0.00355   -0.01407   -0.01330
 43 Cu    0.00290    0.00773   -0.02479
 44 Cu   -0.00315    0.00225   -0.00296
 45 Cu    0.00366    0.00449    0.02611
 46 Cu    0.00478    0.01989    0.03241
 47 Cu    0.00519    0.01572    0.02050
 48 H     0.03675   -0.01830    0.00158
 49 H     0.00235    0.01298    0.05239
 50 H    -0.01287    0.00967   -0.01283
 51 H     0.04275    0.00047   -0.01922
 52 H    -0.02586    0.00258    0.05368
 53 H     0.04129    0.06299    0.00527
 54 H     0.01807    0.00831    0.16029
 55 H     0.00575    0.03435   -0.00444
 56 H     0.00343   -0.00301   -0.00478
 57 H    -0.02534    0.06635   -0.03150
 58 H    -0.00530    0.00560   -0.07693
 59 H     0.05242    0.00962   -0.02677
 60 H     0.02628    0.00161   -0.01428
 61 H    -0.01114    0.00227   -0.06909
 62 H    -0.01199   -0.02005   -0.01001
 63 H     0.00518    0.00445   -0.11298
 64 H     0.00034    0.00798   -0.00093
 65 H    -0.00711   -0.00173    0.00044
 66 O    -0.00935    0.06491   -0.06173
 67 O    -0.03091    0.03445   -0.02747
 68 O    -0.01624    0.14996    0.15939
 69 O    -0.03914    0.01458    0.03243
 70 O     0.06984   -0.02094    0.08961
 71 O    -0.01309    0.01222    0.06675
 72 O    -0.09033    0.05883   -0.12777
 73 O    -0.09727    0.01528    0.01970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153087    1.454114   14.195561    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438479    3.674873   14.193565    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724873    1.456071   14.200857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010548    3.674029   14.204821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281142    4.390822   16.330443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002568    2.170657   16.322705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713673    4.399338   16.288671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.425826    2.168759   16.305299    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724972    5.908085   14.202891    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010414    8.126907   14.204734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290293    5.897544   14.206628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.573510    8.131317   14.196584    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569908    6.620968   16.293634    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281660    8.842280   16.330500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002144    6.620000   16.323914    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291097    1.447020   14.206314    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.573313    3.678290   14.199493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.140796    4.394920   16.283557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569805    2.170958   16.298181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.153703    5.904918   14.195414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438420    8.127867   14.193057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713614    8.850227   16.290158    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426070    6.618350   16.307297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.140594    8.846618   16.285094    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337396    1.690754   19.660728    ( 0.0000,  0.0000,  0.0000)
  49 H      7.352118    2.584412   18.531985    ( 0.0000,  0.0000,  0.0000)
  50 H      6.170142    2.347370   20.054460    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030967    4.543095   19.632865    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193928    4.461948   18.529180    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792609    3.960358   19.679771    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356402    4.849060   18.505981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.705418    1.424616   20.057469    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640332    3.117266   20.065787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340384    6.140839   19.664474    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352220    7.039733   18.538178    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164379    6.800954   20.057567    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028555    8.994843   19.633139    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194842    8.913676   18.537992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793544    8.412360   19.681115    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360675    9.298042   18.512547    ( 0.0000,  0.0000,  0.0000)
  64 H      4.705859    5.881571   20.055740    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642248    7.572601   20.070513    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471271    2.532691   19.554633    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049291    4.472511   19.547167    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336184    0.346915   19.530093    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149478    2.282284   20.437597    ( 0.0000,  0.0000,  0.0000)
  70 O      7.470382    6.984940   19.553850    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046771    8.925673   19.550251    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337681    4.803125   19.536369    ( 0.0000,  0.0000,  0.0000)
  73 O      5.150244    6.736465   20.441860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:31:32  -3.68   +inf  -269.899482    3             
iter:   2  13:31:50  -4.09  -3.03  -269.893161    3             
iter:   3  13:32:08  -4.83  -3.15  -269.879827    3             
iter:   4  13:32:27  -5.27  -3.59  -269.878931    3             
iter:   5  13:32:45  -5.33  -3.83  -269.879694    3             
iter:   6  13:33:03  -6.02  -3.70  -269.879219    2             
iter:   7  13:33:21  -5.71  -4.00  -269.878890    3             
iter:   8  13:33:39  -6.76  -4.31  -269.878834    2             
iter:   9  13:33:57  -6.23  -4.29  -269.878826    2             
iter:  10  13:34:15  -7.58  -4.57  -269.878812    2             

Converged after 10 iterations.

Dipole moment: (47.514552, -7.194848, 0.911488) |e|*Ang

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

Kinetic:       -619.492022
Potential:     +463.910145
External:        +0.000000
XC:            -124.984938
Entropy (-ST):   -0.522688
Local:          +10.949347
--------------------------
Free energy:   -270.140156
Extrapolated:  -269.878812

Fermi level: -1.57684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85607    0.23556
  0   296     -1.83970    0.23317
  0   297     -1.68061    0.18460
  0   298     -1.29978    0.01473

  1   295     -1.90249    0.24073
  1   296     -1.87359    0.23777
  1   297     -1.80883    0.22763
  1   298     -1.66768    0.17817


No gap

Forces in eV/Ang:
  0 Cu    0.00097    0.00010    0.03679
  1 Cu    0.00082    0.00142    0.04483
  2 Cu    0.00153    0.00076    0.04306
  3 Cu    0.00215    0.00126    0.04608
  4 Cu    0.00214   -0.01767   -0.02500
  5 Cu    0.00042   -0.01565   -0.01911
  6 Cu   -0.01274   -0.02795   -0.00959
  7 Cu   -0.00700   -0.02222   -0.00070
  8 Cu    0.00268   -0.00093   -0.02829
  9 Cu   -0.00296    0.00768   -0.02105
 10 Cu    0.00190    0.00015   -0.01110
 11 Cu    0.00604    0.00766   -0.02451
 12 Cu    0.00581    0.00561    0.02318
 13 Cu   -0.00482    0.00473    0.02538
 14 Cu    0.00187   -0.00505    0.02780
 15 Cu    0.00768   -0.00295    0.03466
 16 Cu   -0.00019   -0.00063    0.04801
 17 Cu   -0.00110    0.00188    0.03738
 18 Cu    0.00078    0.00019    0.03663
 19 Cu    0.00062    0.00140    0.04493
 20 Cu   -0.01490   -0.03038   -0.01068
 21 Cu   -0.00874   -0.02174    0.00168
 22 Cu   -0.01644   -0.01553   -0.01428
 23 Cu   -0.00052    0.00284   -0.02704
 24 Cu    0.00863    0.00175   -0.01863
 25 Cu    0.00492    0.00834   -0.02927
 26 Cu    0.00215    0.00024   -0.02059
 27 Cu    0.01099    0.01278    0.02184
 28 Cu    0.00407    0.00729    0.02007
 29 Cu   -0.00041    0.02540    0.02263
 30 Cu   -0.00026   -0.00058    0.04801
 31 Cu   -0.00115    0.00197    0.03766
 32 Cu   -0.01611   -0.01334   -0.01803
 33 Cu   -0.01532   -0.01479   -0.03192
 34 Cu    0.00224   -0.00011   -0.02241
 35 Cu    0.00251    0.00635   -0.03962
 36 Cu    0.00500    0.01538    0.04080
 37 Cu    0.01020   -0.00342    0.01571
 38 Cu    0.00164    0.00072    0.04316
 39 Cu    0.00229    0.00100    0.04621
 40 Cu   -0.01360   -0.01704   -0.03415
 41 Cu    0.00244   -0.01951   -0.02225
 42 Cu    0.00241   -0.01576   -0.01635
 43 Cu    0.00250    0.00626   -0.03403
 44 Cu   -0.00433   -0.00006   -0.00957
 45 Cu    0.00081    0.00200    0.01847
 46 Cu    0.00283    0.01685    0.03010
 47 Cu    0.00509    0.01292    0.01332
 48 H     0.03527   -0.00900    0.00028
 49 H     0.00396    0.01342    0.06706
 50 H    -0.01957    0.00974   -0.01269
 51 H     0.04276   -0.00219   -0.02517
 52 H    -0.03094    0.00269    0.06673
 53 H     0.05976    0.08140    0.00228
 54 H     0.02538    0.00628    0.20935
 55 H     0.00906    0.03863   -0.00556
 56 H     0.00204   -0.00321   -0.00464
 57 H    -0.03360    0.08180   -0.03925
 58 H    -0.00607    0.00250   -0.09783
 59 H     0.06776    0.01001   -0.03372
 60 H     0.02847   -0.00130   -0.01804
 61 H    -0.01181    0.00209   -0.08551
 62 H    -0.01249   -0.03111   -0.01454
 63 H     0.00924    0.00205   -0.15460
 64 H     0.00376    0.00999    0.00050
 65 H    -0.00906   -0.00268    0.00197
 66 O    -0.02154    0.04271   -0.09339
 67 O    -0.02825    0.03008   -0.03723
 68 O     0.07003    0.13347    0.20469
 69 O    -0.01735    0.00601    0.03108
 70 O     0.07266   -0.05286    0.12191
 71 O    -0.02421   -0.00037    0.10172
 72 O    -0.02578    0.01139   -0.20950
 73 O    -0.12126    0.00158    0.02162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.129455    1.404903   14.200593    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.419615    3.625057   14.189478    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.705893    1.407016   14.193491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.990430    3.621645   14.203938    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.247213    4.301018   16.316369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.971293    2.084876   16.303147    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.681914    4.317593   16.270846    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.390114    2.086376   16.275836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.706059    5.858760   14.199457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     4.990705    8.077243   14.203621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.270319    5.843263   14.206806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.553102    8.081374   14.197447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.535519    6.529248   16.282293    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.248642    8.753241   16.313965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.969303    6.525984   16.305615    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.273075    1.396594   14.207387    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.552258    3.625259   14.208159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.106990    4.304306   16.270081    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.535105    2.085939   16.301763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.131627    5.852547   14.198328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.418646    8.081047   14.187925    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.681796    8.766874   16.274297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.391371    6.528168   16.280746    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.106516    8.757296   16.274033    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341453    1.794282   19.664203    ( 0.0000,  0.0000,  0.0000)
  49 H      7.332884    2.680773   18.537042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.203495    2.367271   20.045430    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032711    4.595893   19.616932    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206126    4.439202   18.523182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772611    4.142601   19.642955    ( 0.0000,  0.0000,  0.0000)
  54 H      1.319749    5.040496   18.461162    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735270    1.380980   20.060864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631767    3.065690   20.072756    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350881    6.241782   19.675118    ( 0.0000,  0.0000,  0.0000)
  58 H      7.333406    7.143142   18.556256    ( 0.0000,  0.0000,  0.0000)
  59 H      6.177606    6.823571   20.059774    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019909    9.048196   19.616008    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208099    8.889577   18.549526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.774217    8.592195   19.649227    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334775    9.481722   18.477960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.736241    5.850974   20.054521    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635046    7.532314   20.090987    ( 0.0000,  0.0000,  0.0000)
  66 O      7.452841    2.630454   19.563616    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045281    4.458667   19.540226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.317285    0.524696   19.489610    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165917    2.251359   20.435729    ( 0.0000,  0.0000,  0.0000)
  70 O      7.449136    7.076002   19.562723    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035888    8.913204   19.552047    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320202    4.987251   19.504723    ( 0.0000,  0.0000,  0.0000)
  73 O      5.167379    6.713215   20.449429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:47  -1.18   +inf  -276.289904    34            
iter:   2  13:35:05  -1.48  -1.76  -275.598650    4             
iter:   3  13:35:23  -2.31  -1.85  -270.045427    4             
iter:   4  13:35:41  -3.20  -2.32  -269.914878    4             
iter:   5  13:35:59  -2.85  -2.41  -269.797137    4             
iter:   6  13:36:17  -3.38  -2.66  -269.770233    3             
iter:   7  13:36:35  -3.07  -2.73  -269.798341    3             
iter:   8  13:36:53  -4.34  -2.89  -269.775933    3             
iter:   9  13:37:12  -3.85  -3.02  -269.749725    3             
iter:  10  13:37:30  -4.27  -3.34  -269.750722    3             
iter:  11  13:37:48  -5.63  -3.48  -269.749201    3             
iter:  12  13:38:06  -5.01  -3.56  -269.748771    3             
iter:  13  13:38:24  -5.55  -3.68  -269.749064    3             
iter:  14  13:38:42  -5.24  -3.92  -269.749347    2             
iter:  15  13:39:00  -6.02  -3.84  -269.748866    2             
iter:  16  13:39:18  -6.50  -4.25  -269.748806    2             
iter:  17  13:39:36  -6.58  -4.24  -269.748791    2             
iter:  18  13:39:55  -6.65  -4.41  -269.748825    2             
iter:  19  13:40:13  -6.96  -4.63  -269.748809    2             
iter:  20  13:40:31  -7.89  -4.69  -269.748806    2             

Converged after 20 iterations.

Dipole moment: (49.174309, 7.570498, 0.909239) |e|*Ang

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

Kinetic:       -618.040450
Potential:     +462.800259
External:        +0.000000
XC:            -125.241087
Entropy (-ST):   -0.523303
Local:          +10.994123
--------------------------
Free energy:   -270.010458
Extrapolated:  -269.748806

Fermi level: -1.57636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85519    0.23551
  0   296     -1.82747    0.23123
  0   297     -1.67120    0.18020
  0   298     -1.30877    0.01610

  1   295     -1.93969    0.24356
  1   296     -1.86187    0.23640
  1   297     -1.80668    0.22729
  1   298     -1.67491    0.18205


No gap

Forces in eV/Ang:
  0 Cu    0.00113    0.00038    0.03599
  1 Cu    0.00108    0.00147    0.04422
  2 Cu    0.00190    0.00074    0.04192
  3 Cu    0.00279    0.00121    0.04413
  4 Cu   -0.01308   -0.04518   -0.04911
  5 Cu   -0.02759   -0.04452   -0.03446
  6 Cu   -0.02307   -0.05702   -0.01197
  7 Cu   -0.01701   -0.05417   -0.01862
  8 Cu    0.00701   -0.00472   -0.09702
  9 Cu   -0.00553    0.02469   -0.05334
 10 Cu    0.00992   -0.00112   -0.02256
 11 Cu    0.01542    0.02342   -0.07068
 12 Cu    0.01651    0.02937    0.09990
 13 Cu   -0.01888    0.01730    0.09546
 14 Cu    0.00888   -0.00995    0.10150
 15 Cu    0.04118   -0.00514    0.14369
 16 Cu    0.00028   -0.00103    0.04733
 17 Cu   -0.00106    0.00248    0.03710
 18 Cu    0.00047    0.00077    0.03605
 19 Cu    0.00036    0.00209    0.04422
 20 Cu   -0.03164   -0.06493   -0.02114
 21 Cu   -0.02410   -0.05404   -0.01486
 22 Cu   -0.03406   -0.05347   -0.01454
 23 Cu    0.00234    0.00833   -0.07451
 24 Cu    0.01700    0.00042   -0.05493
 25 Cu    0.01224    0.03163   -0.07944
 26 Cu    0.00965   -0.01136   -0.05916
 27 Cu    0.03654    0.04803    0.09953
 28 Cu    0.01101    0.02802    0.08913
 29 Cu    0.00095    0.08788    0.08846
 30 Cu    0.00004   -0.00082    0.04651
 31 Cu   -0.00129    0.00218    0.03846
 32 Cu   -0.03210   -0.04528   -0.02081
 33 Cu   -0.04363   -0.04787   -0.03344
 34 Cu    0.00631    0.00615   -0.06024
 35 Cu    0.00880    0.00789   -0.12536
 36 Cu    0.02411    0.07034    0.15092
 37 Cu    0.03111   -0.00458    0.05577
 38 Cu    0.00228    0.00077    0.04278
 39 Cu    0.00324    0.00092    0.04433
 40 Cu   -0.03730   -0.05447   -0.04459
 41 Cu   -0.01209   -0.04981   -0.04040
 42 Cu   -0.01942   -0.04580   -0.02855
 43 Cu    0.00878    0.01730   -0.10793
 44 Cu   -0.00395   -0.00226   -0.01982
 45 Cu    0.00830    0.01175    0.07440
 46 Cu    0.01820    0.05756    0.13032
 47 Cu    0.02175    0.05062    0.07799
 48 H     0.02559    0.10465   -0.03298
 49 H     0.00898    0.02028    0.17972
 50 H    -0.10602    0.04573   -0.01933
 51 H     0.19418   -0.03419   -0.10274
 52 H    -0.09673    0.01966    0.14404
 53 H     0.14339    0.18479    0.02628
 54 H     0.09826   -0.00755    0.48197
 55 H     0.04287    0.16872    0.00757
 56 H     0.02694   -0.03052    0.01843
 57 H    -0.09860    0.21352   -0.13553
 58 H    -0.01399   -0.02519   -0.27544
 59 H     0.21527    0.04768   -0.11091
 60 H     0.24704   -0.03876   -0.07303
 61 H    -0.04108    0.01123   -0.22549
 62 H     0.01538   -0.01653   -0.04558
 63 H     0.03203   -0.01265   -0.41034
 64 H     0.03417    0.08190    0.03132
 65 H    -0.00947   -0.01001    0.01995
 66 O    -0.02903    0.06126   -0.21545
 67 O    -0.15406    0.14649   -0.06429
 68 O     0.10638   -0.31987    0.48455
 69 O    -0.00937   -0.03861   -0.00207
 70 O     0.18903    0.02788    0.33624
 71 O    -0.23605    0.05422    0.23628
 72 O    -0.06387   -0.50527   -0.47540
 73 O    -0.39943   -0.08972    0.00438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152459    1.452807   14.195694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437978    3.673549   14.193456    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724368    1.454767   14.200662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010014    3.672637   14.204797    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280240    4.388436   16.330069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001737    2.168378   16.322185    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712829    4.397166   16.288197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.424877    2.166570   16.304516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724470    5.906774   14.202800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009890    8.125588   14.204705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289762    5.896101   14.206633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572967    8.129990   14.196607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568995    6.618531   16.293332    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280782    8.839914   16.330060    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001271    6.617501   16.323428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290618    1.445680   14.206343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.572754    3.676881   14.199723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.139898    4.392512   16.283199    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568883    2.168699   16.298276    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.153116    5.903526   14.195492    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437894    8.126623   14.192921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712768    8.848012   16.289737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.425148    6.615953   16.306592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.139688    8.844245   16.284800    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337503    1.693505   19.660821    ( 0.0000,  0.0000,  0.0000)
  49 H      7.351607    2.586973   18.532119    ( 0.0000,  0.0000,  0.0000)
  50 H      6.171028    2.347899   20.054220    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031013    4.544498   19.632442    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194252    4.461343   18.529021    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792078    3.965201   19.678792    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355428    4.854148   18.504790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706211    1.423456   20.057559    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640105    3.115896   20.065972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340663    6.143522   19.664757    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351720    7.042481   18.538658    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164730    6.801555   20.057625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028325    8.996261   19.632684    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195194    8.913036   18.538298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793030    8.417139   19.680267    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359987    9.302923   18.511628    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706667    5.880758   20.055708    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642057    7.571531   20.071057    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470781    2.535289   19.554872    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049185    4.472143   19.546982    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335682    0.351640   19.529018    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149915    2.281462   20.437548    ( 0.0000,  0.0000,  0.0000)
  70 O      7.469818    6.987360   19.554086    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046482    8.925341   19.550299    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337216    4.808018   19.535528    ( 0.0000,  0.0000,  0.0000)
  73 O      5.150700    6.735847   20.442061    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:41:02  -1.13   +inf  -289.538275    36            
iter:   2  13:41:20  -0.75  -1.53  -302.348639    32            
iter:   3  13:41:38  -1.42  -1.46  -271.653774    35            
iter:   4  13:41:56  -2.89  -2.11  -271.156988    3             
iter:   5  13:42:15  -2.04  -2.18  -270.246721    4             
iter:   6  13:42:33  -3.19  -2.27  -270.533374    4             
iter:   7  13:42:51  -2.66  -2.19  -270.053073    4             
iter:   8  13:43:09  -3.49  -2.64  -269.957149    3             
iter:   9  13:43:27  -4.08  -2.68  -269.920547    3             
iter:  10  13:43:45  -3.12  -2.76  -269.906628    4             
iter:  11  13:44:03  -3.99  -2.92  -269.891823    3             
iter:  12  13:44:21  -4.18  -3.10  -269.885409    3             
iter:  13  13:44:39  -4.62  -3.08  -269.879720    3             
iter:  14  13:44:57  -4.84  -3.43  -269.882556    2             
iter:  15  13:45:15  -4.33  -3.28  -269.884677    3             
iter:  16  13:45:33  -5.10  -3.21  -269.879412    3             
iter:  17  13:45:51  -5.31  -3.72  -269.879486    2             
iter:  18  13:46:09  -6.31  -3.85  -269.879347    2             
iter:  19  13:46:28  -5.86  -3.94  -269.879182    3             
iter:  20  13:46:46  -6.11  -4.05  -269.879240    2             
iter:  21  13:47:04  -7.03  -4.13  -269.879183    2             
iter:  22  13:47:22  -6.36  -4.46  -269.879184    2             
iter:  23  13:47:40  -7.22  -4.33  -269.879170    2             
iter:  24  13:47:58  -7.21  -4.57  -269.879173    2             
iter:  25  13:48:16  -7.82  -4.94  -269.879157    2             

Converged after 25 iterations.

Dipole moment: (47.566772, -6.775310, 0.911231) |e|*Ang

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

Kinetic:       -619.739550
Potential:     +464.144938
External:        +0.000000
XC:            -124.965722
Entropy (-ST):   -0.522639
Local:          +10.942496
--------------------------
Free energy:   -270.140476
Extrapolated:  -269.879157

Fermi level: -1.57710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85637    0.23557
  0   296     -1.83963    0.23312
  0   297     -1.68058    0.18446
  0   298     -1.30044    0.01479

  1   295     -1.90379    0.24082
  1   296     -1.87357    0.23774
  1   297     -1.80901    0.22761
  1   298     -1.66823    0.17832


No gap

Forces in eV/Ang:
  0 Cu    0.00105    0.00007    0.03676
  1 Cu    0.00079    0.00133    0.04489
  2 Cu    0.00160    0.00076    0.04290
  3 Cu    0.00224    0.00122    0.04601
  4 Cu    0.00204   -0.01866   -0.02502
  5 Cu    0.00016   -0.01660   -0.01897
  6 Cu   -0.01354   -0.02897   -0.00922
  7 Cu   -0.00735   -0.02315   -0.00022
  8 Cu    0.00322   -0.00090   -0.02956
  9 Cu   -0.00284    0.00795   -0.02119
 10 Cu    0.00209    0.00011   -0.01222
 11 Cu    0.00617    0.00793   -0.02641
 12 Cu    0.00651    0.00581    0.02908
 13 Cu   -0.00534    0.00666    0.03027
 14 Cu    0.00165   -0.00527    0.03362
 15 Cu    0.00836   -0.00120    0.03939
 16 Cu   -0.00024   -0.00059    0.04808
 17 Cu   -0.00113    0.00197    0.03743
 18 Cu    0.00077    0.00027    0.03674
 19 Cu    0.00053    0.00155    0.04503
 20 Cu   -0.01567   -0.03130   -0.01037
 21 Cu   -0.00917   -0.02259    0.00172
 22 Cu   -0.01732   -0.01654   -0.01422
 23 Cu   -0.00057    0.00310   -0.02848
 24 Cu    0.00879    0.00203   -0.02094
 25 Cu    0.00491    0.00900   -0.03128
 26 Cu    0.00226    0.00013   -0.02195
 27 Cu    0.01216    0.01185    0.02640
 28 Cu    0.00386    0.00837    0.02405
 29 Cu   -0.00128    0.02598    0.02759
 30 Cu   -0.00037   -0.00057    0.04797
 31 Cu   -0.00117    0.00191    0.03767
 32 Cu   -0.01687   -0.01451   -0.01765
 33 Cu   -0.01578   -0.01593   -0.03187
 34 Cu    0.00196   -0.00012   -0.02423
 35 Cu    0.00262    0.00635   -0.04090
 36 Cu    0.00558    0.01726    0.04451
 37 Cu    0.01099   -0.00159    0.01850
 38 Cu    0.00173    0.00074    0.04315
 39 Cu    0.00245    0.00108    0.04618
 40 Cu   -0.01409   -0.01794   -0.03418
 41 Cu    0.00232   -0.02027   -0.02213
 42 Cu    0.00233   -0.01661   -0.01662
 43 Cu    0.00300    0.00679   -0.03491
 44 Cu   -0.00419   -0.00003   -0.01021
 45 Cu    0.00155    0.00212    0.02229
 46 Cu    0.00348    0.01573    0.03428
 47 Cu    0.00548    0.01503    0.01644
 48 H     0.03598   -0.01007   -0.00065
 49 H     0.00456    0.01153    0.07008
 50 H    -0.02219    0.00997   -0.01278
 51 H     0.04710   -0.00313   -0.02691
 52 H    -0.03237    0.00371    0.06915
 53 H     0.06068    0.08104    0.00484
 54 H     0.02706    0.00325    0.21791
 55 H     0.00934    0.04317   -0.00556
 56 H     0.00349   -0.00333   -0.00416
 57 H    -0.03405    0.08138   -0.04210
 58 H    -0.00580   -0.00014   -0.10203
 59 H     0.07168    0.01079   -0.03596
 60 H     0.03441   -0.00243   -0.01961
 61 H    -0.01262    0.00305   -0.08888
 62 H    -0.01340   -0.03434   -0.01467
 63 H     0.00923   -0.00151   -0.16028
 64 H     0.00406    0.01266    0.00117
 65 H    -0.00782   -0.00233    0.00196
 66 O    -0.01870    0.04031   -0.09404
 67 O    -0.02526    0.03539   -0.04098
 68 O     0.04941    0.14153    0.21141
 69 O    -0.02154    0.00863    0.03113
 70 O     0.07811   -0.04990    0.12338
 71 O    -0.02187    0.00429    0.09797
 72 O    -0.04694    0.02056   -0.20612
 73 O    -0.12857    0.00351    0.02068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152193    1.452253   14.195751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437766    3.672988   14.193410    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724155    1.454215   14.200579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009787    3.672047   14.204787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279858    4.387425   16.329911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001385    2.167412   16.321965    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712471    4.396246   16.287996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.424475    2.165643   16.304184    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724257    5.906219   14.202761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009668    8.125029   14.204692    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289537    5.895490   14.206635    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572738    8.129428   14.196617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568608    6.617499   16.293205    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.280411    8.838912   16.329874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000902    6.616443   16.323222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290415    1.445112   14.206355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.572517    3.676284   14.199821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.139517    4.391492   16.283048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568493    2.167742   16.298316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152867    5.902937   14.195525    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437672    8.126096   14.192863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712410    8.847074   16.289558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.424757    6.614938   16.306293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.139304    8.843240   16.284676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337549    1.694670   19.660860    ( 0.0000,  0.0000,  0.0000)
  49 H      7.351391    2.588058   18.532176    ( 0.0000,  0.0000,  0.0000)
  50 H      6.171403    2.348123   20.054118    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031033    4.545092   19.632263    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194390    4.461087   18.528953    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791853    3.967251   19.678378    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355015    4.856302   18.504286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706547    1.422965   20.057597    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640008    3.115315   20.066050    ( 0.0000,  0.0000,  0.0000)
  57 H      0.340782    6.144658   19.664877    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351509    7.043645   18.538861    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164879    6.801810   20.057650    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028228    8.996861   19.632491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195343    8.912765   18.538428    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792813    8.419162   19.679909    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359696    9.304990   18.511238    ( 0.0000,  0.0000,  0.0000)
  64 H      4.707009    5.880413   20.055694    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641975    7.571077   20.071287    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470574    2.536389   19.554973    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049140    4.471987   19.546904    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335469    0.353640   19.528562    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150100    2.281114   20.437527    ( 0.0000,  0.0000,  0.0000)
  70 O      7.469579    6.988385   19.554186    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046359    8.925201   19.550319    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337020    4.810090   19.535171    ( 0.0000,  0.0000,  0.0000)
  73 O      5.150893    6.735586   20.442146    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:47  -5.10   +inf  -269.879527    3             
iter:   2  13:49:06  -6.08  -3.97  -269.879337    3             
iter:   3  13:49:24  -6.77  -4.20  -269.879284    2             
iter:   4  13:49:42  -6.83  -4.23  -269.879252    3             
iter:   5  13:50:00  -6.71  -4.41  -269.879303    2             
iter:   6  13:50:18  -7.47  -4.61  -269.879305    2             

Converged after 6 iterations.

Dipole moment: (47.589137, -6.597835, 0.910052) |e|*Ang

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

Kinetic:       -619.758710
Potential:     +464.159001
External:        +0.000000
XC:            -124.963985
Entropy (-ST):   -0.522584
Local:          +10.945681
--------------------------
Free energy:   -270.140596
Extrapolated:  -269.879305

Fermi level: -1.57809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85729    0.23556
  0   296     -1.84042    0.23309
  0   297     -1.68139    0.18438
  0   298     -1.30173    0.01483

  1   295     -1.90527    0.24086
  1   296     -1.87439    0.23772
  1   297     -1.80984    0.22758
  1   298     -1.66943    0.17843


No gap

Forces in eV/Ang:
  0 Cu    0.00112    0.00010    0.03715
  1 Cu    0.00086    0.00141    0.04534
  2 Cu    0.00156    0.00080    0.04342
  3 Cu    0.00226    0.00129    0.04641
  4 Cu    0.00181   -0.01878   -0.02554
  5 Cu   -0.00053   -0.01678   -0.01908
  6 Cu   -0.01314   -0.02910   -0.00921
  7 Cu   -0.00716   -0.02347   -0.00077
  8 Cu    0.00316   -0.00054   -0.03366
  9 Cu   -0.00315    0.00873   -0.02472
 10 Cu    0.00222    0.00034   -0.01424
 11 Cu    0.00662    0.00872   -0.02965
 12 Cu    0.00718    0.00669    0.03312
 13 Cu   -0.00564    0.00683    0.03448
 14 Cu    0.00065   -0.00478    0.03972
 15 Cu    0.00907   -0.00053    0.04576
 16 Cu   -0.00026   -0.00066    0.04874
 17 Cu   -0.00120    0.00188    0.03810
 18 Cu    0.00083    0.00023    0.03725
 19 Cu    0.00057    0.00147    0.04551
 20 Cu   -0.01557   -0.03186   -0.01044
 21 Cu   -0.00905   -0.02305    0.00136
 22 Cu   -0.01736   -0.01721   -0.01372
 23 Cu   -0.00049    0.00374   -0.03156
 24 Cu    0.00912    0.00255   -0.02325
 25 Cu    0.00562    0.00995   -0.03474
 26 Cu    0.00280    0.00047   -0.02526
 27 Cu    0.01326    0.01376    0.03126
 28 Cu    0.00418    0.00909    0.02712
 29 Cu   -0.00126    0.02801    0.03126
 30 Cu   -0.00040   -0.00054    0.04843
 31 Cu   -0.00125    0.00200    0.03844
 32 Cu   -0.01691   -0.01465   -0.01733
 33 Cu   -0.01649   -0.01612   -0.03146
 34 Cu    0.00265    0.00044   -0.02727
 35 Cu    0.00319    0.00690   -0.04588
 36 Cu    0.00721    0.01819    0.05262
 37 Cu    0.01178   -0.00080    0.02345
 38 Cu    0.00169    0.00067    0.04380
 39 Cu    0.00248    0.00097    0.04656
 40 Cu   -0.01455   -0.01857   -0.03385
 41 Cu    0.00214   -0.02081   -0.02241
 42 Cu    0.00172   -0.01699   -0.01656
 43 Cu    0.00297    0.00751   -0.03937
 44 Cu   -0.00435    0.00048   -0.01264
 45 Cu    0.00091    0.00280    0.02707
 46 Cu    0.00354    0.01754    0.04081
 47 Cu    0.00697    0.01511    0.02139
 48 H     0.03534   -0.00609   -0.00030
 49 H     0.00434    0.01333    0.07225
 50 H    -0.02326    0.01055   -0.01234
 51 H     0.04717   -0.00249   -0.02753
 52 H    -0.03337    0.00342    0.07030
 53 H     0.06188    0.08524    0.00481
 54 H     0.02769    0.00594    0.22126
 55 H     0.01013    0.04421   -0.00474
 56 H     0.00340   -0.00456   -0.00314
 57 H    -0.03508    0.08532   -0.04240
 58 H    -0.00609    0.00107   -0.10302
 59 H     0.07389    0.01129   -0.03640
 60 H     0.03504   -0.00187   -0.01984
 61 H    -0.01312    0.00267   -0.09019
 62 H    -0.01314   -0.03182   -0.01487
 63 H     0.00961    0.00118   -0.16363
 64 H     0.00451    0.01277    0.00191
 65 H    -0.00854   -0.00295    0.00296
 66 O    -0.01852    0.04165   -0.09578
 67 O    -0.03100    0.03699   -0.04070
 68 O     0.05207    0.14087    0.21568
 69 O    -0.02247    0.00898    0.03210
 70 O     0.08050   -0.04856    0.12654
 71 O    -0.02900    0.00420    0.10064
 72 O    -0.04516    0.01894   -0.21040
 73 O    -0.13343    0.00251    0.02198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140824    1.428578   14.198172    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.428690    3.649023   14.191444    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.715024    1.430616   14.197035    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000109    3.646846   14.204363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.263536    4.344222   16.323140    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986339    2.126144   16.312556    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697193    4.356919   16.279421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.407294    2.126009   16.290010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.715158    5.882490   14.201109    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.000187    8.101136   14.204156    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.279928    5.869377   14.206720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.562920    8.105401   14.197032    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.552063    6.573373   16.287749    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.264527    8.796076   16.321920    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.985102    6.571214   16.314419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281745    1.420853   14.206871    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.562387    3.650772   14.203990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.123253    4.347899   16.276564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551799    2.126840   16.300039    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.142247    5.877742   14.196926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.428159    8.103572   14.190394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.697103    8.806974   16.281928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.408064    6.571553   16.293519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.122910    8.800268   16.279355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339501    1.744476   19.662532    ( 0.0000,  0.0000,  0.0000)
  49 H      7.342138    2.634415   18.534609    ( 0.0000,  0.0000,  0.0000)
  50 H      6.187449    2.357697   20.049774    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031872    4.570492   19.624597    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200258    4.450145   18.526067    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782232    4.054926   19.660666    ( 0.0000,  0.0000,  0.0000)
  54 H      1.337382    4.948399   18.482724    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720909    1.401973   20.059231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635888    3.090502   20.069403    ( 0.0000,  0.0000,  0.0000)
  57 H      0.345831    6.193220   19.669997    ( 0.0000,  0.0000,  0.0000)
  58 H      7.342458    7.093393   18.547559    ( 0.0000,  0.0000,  0.0000)
  59 H      6.171243    6.812691   20.058712    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024069    9.022529   19.624250    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201721    8.901171   18.543977    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783515    8.505679   19.664568    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347235    9.393356   18.494599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.721625    5.865694   20.055108    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638511    7.551695   20.081137    ( 0.0000,  0.0000,  0.0000)
  66 O      7.461708    2.583421   19.559295    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047210    4.465327   19.543565    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326377    0.439168   19.509086    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158009    2.266236   20.436628    ( 0.0000,  0.0000,  0.0000)
  70 O      7.459357    7.032193   19.558454    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041124    8.919202   19.551183    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328611    4.898670   19.519947    ( 0.0000,  0.0000,  0.0000)
  73 O      5.159136    6.724400   20.445788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:49  -1.87   +inf  -270.123095    4             
iter:   2  13:51:08  -2.97  -2.40  -269.999237    4             
iter:   3  13:51:26  -3.75  -2.54  -269.904139    3             
iter:   4  13:51:44  -3.67  -2.66  -269.868259    4             
iter:   5  13:52:02  -3.56  -2.84  -269.859722    3             
iter:   6  13:52:20  -4.22  -3.00  -269.857888    3             
iter:   7  13:52:38  -3.89  -3.08  -269.855849    3             
iter:   8  13:52:56  -5.44  -3.18  -269.852937    2             
iter:   9  13:53:14  -4.90  -3.27  -269.849310    2             
iter:  10  13:53:32  -4.47  -3.38  -269.850100    2             
iter:  11  13:53:50  -5.37  -3.60  -269.848452    2             
iter:  12  13:54:08  -6.45  -3.81  -269.848363    2             
iter:  13  13:54:27  -5.29  -3.85  -269.848482    2             
iter:  14  13:54:45  -6.45  -4.14  -269.848332    3             
iter:  15  13:55:03  -7.06  -4.33  -269.848262    2             
iter:  16  13:55:21  -5.77  -4.36  -269.848230    2             
iter:  17  13:55:39  -7.25  -4.51  -269.848186    2             
iter:  18  13:55:57  -7.19  -4.60  -269.848177    2             
iter:  19  13:56:16  -7.83  -4.78  -269.848177    2             

Converged after 19 iterations.

Dipole moment: (48.454863, 0.868976, 0.910834) |e|*Ang

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

Kinetic:       -618.748971
Potential:     +463.346526
External:        +0.000000
XC:            -125.130530
Entropy (-ST):   -0.522996
Local:          +10.946296
--------------------------
Free energy:   -270.109675
Extrapolated:  -269.848177

Fermi level: -1.57598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85517    0.23556
  0   296     -1.83273    0.23219
  0   297     -1.67508    0.18232
  0   298     -1.30377    0.01542

  1   295     -1.92157    0.24235
  1   296     -1.86694    0.23708
  1   297     -1.80724    0.22748
  1   298     -1.67071    0.18014


No gap

Forces in eV/Ang:
  0 Cu    0.00112    0.00021    0.03773
  1 Cu    0.00106    0.00151    0.04595
  2 Cu    0.00167    0.00086    0.04375
  3 Cu    0.00240    0.00130    0.04657
  4 Cu   -0.00531   -0.03245   -0.03690
  5 Cu   -0.01357   -0.03110   -0.02591
  6 Cu   -0.01786   -0.04387   -0.01038
  7 Cu   -0.01182   -0.03937   -0.00893
  8 Cu    0.00541   -0.00349   -0.06470
  9 Cu   -0.00471    0.01503   -0.03922
 10 Cu    0.00534   -0.00198   -0.01823
 11 Cu    0.01009    0.01486   -0.04957
 12 Cu    0.00999    0.01391    0.06345
 13 Cu   -0.01392    0.01015    0.06107
 14 Cu    0.00433   -0.01007    0.06600
 15 Cu    0.02358   -0.00743    0.09067
 16 Cu    0.00011   -0.00084    0.04931
 17 Cu   -0.00109    0.00220    0.03884
 18 Cu    0.00063    0.00055    0.03789
 19 Cu    0.00051    0.00180    0.04605
 20 Cu   -0.02312   -0.04916   -0.01504
 21 Cu   -0.01618   -0.03915   -0.00614
 22 Cu   -0.02531   -0.03626   -0.01323
 23 Cu    0.00038    0.00487   -0.05230
 24 Cu    0.01236    0.00050   -0.03829
 25 Cu    0.00760    0.01926   -0.05658
 26 Cu    0.00507   -0.00655   -0.04227
 27 Cu    0.02368    0.02708    0.06155
 28 Cu    0.00558    0.01460    0.05557
 29 Cu   -0.00249    0.05514    0.05596
 30 Cu   -0.00011   -0.00070    0.04877
 31 Cu   -0.00121    0.00219    0.03964
 32 Cu   -0.02415   -0.03066   -0.01842
 33 Cu   -0.02960   -0.03267   -0.03163
 34 Cu    0.00292    0.00143   -0.04353
 35 Cu    0.00516    0.00649   -0.08469
 36 Cu    0.01343    0.04135    0.09477
 37 Cu    0.02052   -0.00603    0.03674
 38 Cu    0.00192    0.00080    0.04446
 39 Cu    0.00280    0.00091    0.04679
 40 Cu   -0.02552   -0.03714   -0.03820
 41 Cu   -0.00469   -0.03581   -0.03079
 42 Cu   -0.00847   -0.03196   -0.02213
 43 Cu    0.00583    0.01168   -0.07302
 44 Cu   -0.00467   -0.00244   -0.01661
 45 Cu    0.00425    0.00431    0.04652
 46 Cu    0.01012    0.03248    0.08056
 47 Cu    0.01242    0.03085    0.04480
 48 H     0.02961    0.04626   -0.01562
 49 H     0.00786    0.01290    0.12463
 50 H    -0.06826    0.02299   -0.01424
 51 H     0.10368   -0.01570   -0.06423
 52 H    -0.06388    0.01222    0.10667
 53 H     0.10044    0.12834    0.01829
 54 H     0.06382   -0.00663    0.35763
 55 H     0.02655    0.10500   -0.00082
 56 H     0.01388   -0.01581    0.00776
 57 H    -0.06741    0.14797   -0.08885
 58 H    -0.00871   -0.01740   -0.18886
 59 H     0.14825    0.02651   -0.07436
 60 H     0.12385   -0.01742   -0.04534
 61 H    -0.02627    0.00821   -0.15998
 62 H    -0.00117   -0.03097   -0.02788
 63 H     0.02225   -0.01244   -0.28450
 64 H     0.01821    0.04616    0.01514
 65 H    -0.00991   -0.00451    0.01035
 66 O    -0.01391   -0.03029   -0.15601
 67 O    -0.06744    0.08690   -0.05238
 68 O     0.07735   -0.19628    0.36495
 69 O    -0.01357   -0.00194    0.01591
 70 O     0.14377   -0.08470    0.23003
 71 O    -0.10572    0.02342    0.17014
 72 O    -0.05434   -0.37523   -0.33885
 73 O    -0.27154   -0.03240    0.01549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151390    1.450580   14.195922    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437125    3.671295   14.193272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723510    1.452548   14.200328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009104    3.670267   14.204757    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278705    4.384373   16.329432    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000322    2.164497   16.321301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711392    4.393468   16.287391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.423261    2.162843   16.303183    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723614    5.904543   14.202644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008999    8.123341   14.204654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288858    5.893646   14.206641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572044    8.127731   14.196646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.567439    6.614382   16.292819    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.279289    8.835886   16.329312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999786    6.613248   16.322600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289803    1.443399   14.206391    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.571801    3.674482   14.200115    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.138368    4.388413   16.282590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567313    2.164853   16.298438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152117    5.901157   14.195624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437000    8.124505   14.192689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.711329    8.844241   16.289019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.423578    6.611873   16.305391    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138146    8.840204   16.284300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337687    1.698189   19.660978    ( 0.0000,  0.0000,  0.0000)
  49 H      7.350737    2.591332   18.532348    ( 0.0000,  0.0000,  0.0000)
  50 H      6.172537    2.348799   20.053812    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031092    4.546886   19.631721    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194804    4.460314   18.528749    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791173    3.973445   19.677127    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353770    4.862808   18.502763    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707562    1.421482   20.057712    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639717    3.113562   20.066287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.341138    6.148088   19.665238    ( 0.0000,  0.0000,  0.0000)
  58 H      7.350869    7.047159   18.539476    ( 0.0000,  0.0000,  0.0000)
  59 H      6.165329    6.802578   20.057725    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027934    8.998675   19.631909    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195794    8.911946   18.538820    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792156    8.425274   19.678825    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358815    9.311232   18.510063    ( 0.0000,  0.0000,  0.0000)
  64 H      4.708041    5.879374   20.055653    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641731    7.569708   20.071983    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469948    2.539711   19.555278    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049003    4.471517   19.546668    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334827    0.359682   19.527186    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150659    2.280063   20.437463    ( 0.0000,  0.0000,  0.0000)
  70 O      7.468856    6.991479   19.554488    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045990    8.924777   19.550380    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336426    4.816347   19.534096    ( 0.0000,  0.0000,  0.0000)
  73 O      5.151475    6.734796   20.442404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:47  -1.90   +inf  -271.366267    4             
iter:   2  13:57:05  -2.22  -2.10  -270.890060    4             
iter:   3  13:57:23  -3.03  -2.21  -269.952294    3             
iter:   4  13:57:41  -3.71  -2.68  -269.903594    4             
iter:   5  13:57:59  -3.72  -2.90  -269.901300    4             
iter:   6  13:58:17  -3.98  -2.83  -269.896586    3             
iter:   7  13:58:36  -3.75  -3.04  -269.884477    3             
iter:   8  13:58:54  -5.10  -3.27  -269.883955    3             
iter:   9  13:59:12  -4.70  -3.28  -269.880463    2             
iter:  10  13:59:30  -5.78  -3.65  -269.880011    3             
iter:  11  13:59:48  -5.54  -3.89  -269.879603    3             
iter:  12  14:00:06  -5.38  -3.92  -269.879769    3             
iter:  13  14:00:24  -6.53  -3.81  -269.879659    2             
iter:  14  14:00:42  -5.51  -3.95  -269.879541    3             
iter:  15  14:01:00  -6.15  -4.28  -269.879694    3             
iter:  16  14:01:18  -6.56  -4.24  -269.879500    2             
iter:  17  14:01:37  -7.36  -4.62  -269.879563    2             
iter:  18  14:01:55  -7.17  -4.51  -269.879504    2             
iter:  19  14:02:13  -8.33  -5.04  -269.879497    2             

Converged after 19 iterations.

Dipole moment: (47.654764, -6.060701, 0.910220) |e|*Ang

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

Kinetic:       -619.345452
Potential:     +463.798515
External:        +0.000000
XC:            -125.010427
Entropy (-ST):   -0.522658
Local:          +10.939196
--------------------------
Free energy:   -270.140826
Extrapolated:  -269.879497

Fermi level: -1.57732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85657    0.23557
  0   296     -1.83929    0.23303
  0   297     -1.68039    0.18426
  0   298     -1.30113    0.01485

  1   295     -1.90582    0.24098
  1   296     -1.87328    0.23768
  1   297     -1.80933    0.22763
  1   298     -1.66883    0.17851


No gap

Forces in eV/Ang:
  0 Cu    0.00108    0.00011    0.03756
  1 Cu    0.00092    0.00144    0.04558
  2 Cu    0.00150    0.00078    0.04367
  3 Cu    0.00221    0.00130    0.04665
  4 Cu    0.00124   -0.02000   -0.02613
  5 Cu   -0.00122   -0.01793   -0.01939
  6 Cu   -0.01377   -0.03040   -0.00941
  7 Cu   -0.00774   -0.02471   -0.00120
  8 Cu    0.00363   -0.00070   -0.03175
  9 Cu   -0.00315    0.00914   -0.02184
 10 Cu    0.00215    0.00032   -0.01126
 11 Cu    0.00646    0.00909   -0.02689
 12 Cu    0.00717    0.00751    0.03418
 13 Cu   -0.00546    0.00727    0.03501
 14 Cu    0.00198   -0.00514    0.03898
 15 Cu    0.00969   -0.00109    0.04634
 16 Cu   -0.00015   -0.00063    0.04874
 17 Cu   -0.00116    0.00194    0.03821
 18 Cu    0.00080    0.00026    0.03744
 19 Cu    0.00066    0.00151    0.04570
 20 Cu   -0.01617   -0.03297   -0.01086
 21 Cu   -0.00978   -0.02418    0.00087
 22 Cu   -0.01783   -0.01842   -0.01395
 23 Cu   -0.00071    0.00352   -0.02910
 24 Cu    0.00906    0.00227   -0.02100
 25 Cu    0.00563    0.01031   -0.03212
 26 Cu    0.00307   -0.00008   -0.02275
 27 Cu    0.01303    0.01431    0.03247
 28 Cu    0.00450    0.00951    0.02891
 29 Cu   -0.00060    0.02920    0.03197
 30 Cu   -0.00027   -0.00058    0.04867
 31 Cu   -0.00122    0.00200    0.03852
 32 Cu   -0.01735   -0.01606   -0.01758
 33 Cu   -0.01702   -0.01753   -0.03152
 34 Cu    0.00252    0.00055   -0.02476
 35 Cu    0.00349    0.00692   -0.04391
 36 Cu    0.00656    0.01974    0.05280
 37 Cu    0.01181   -0.00136    0.02314
 38 Cu    0.00166    0.00075    0.04386
 39 Cu    0.00239    0.00099    0.04681
 40 Cu   -0.01513   -0.01976   -0.03423
 41 Cu    0.00155   -0.02175   -0.02283
 42 Cu    0.00119   -0.01803   -0.01683
 43 Cu    0.00347    0.00749   -0.03737
 44 Cu   -0.00432    0.00013   -0.00983
 45 Cu    0.00181    0.00273    0.02675
 46 Cu    0.00403    0.01832    0.04100
 47 Cu    0.00632    0.01655    0.02211
 48 H     0.03579   -0.00569   -0.00155
 49 H     0.00479    0.01170    0.07529
 50 H    -0.02621    0.01093   -0.01284
 51 H     0.05071   -0.00379   -0.02984
 52 H    -0.03555    0.00443    0.07292
 53 H     0.06419    0.08484    0.00669
 54 H     0.03065    0.00227    0.23163
 55 H     0.01051    0.04856   -0.00503
 56 H     0.00429   -0.00405   -0.00296
 57 H    -0.03673    0.08688   -0.04598
 58 H    -0.00606   -0.00195   -0.10958
 59 H     0.07943    0.01197   -0.03946
 60 H     0.04097   -0.00329   -0.02140
 61 H    -0.01419    0.00353   -0.09511
 62 H    -0.01228   -0.03458   -0.01516
 63 H     0.01081   -0.00264   -0.17101
 64 H     0.00488    0.01553    0.00268
 65 H    -0.00823   -0.00213    0.00281
 66 O    -0.01728    0.03398   -0.10002
 67 O    -0.03046    0.04001   -0.04207
 68 O     0.05005    0.13375    0.22741
 69 O    -0.02137    0.00912    0.03027
 70 O     0.08635   -0.05329    0.13240
 71 O    -0.02993    0.00630    0.10449
 72 O    -0.04955    0.00661   -0.21819
 73 O    -0.14270    0.00088    0.02097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150409    1.448154   14.195475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436140    3.669059   14.192691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722737    1.450194   14.199622    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008618    3.667878   14.204200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277711    4.379813   16.330712    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998883    2.160843   16.322601    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709852    4.389023   16.289362    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.421555    2.159522   16.304223    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722713    5.902109   14.201500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008887    8.121066   14.204198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288221    5.891134   14.205218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.571201    8.125833   14.195817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.566464    6.609680   16.293024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278060    8.832211   16.329353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998115    6.608875   16.323342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289127    1.440792   14.205607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.570906    3.672480   14.199382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136960    4.384268   16.284501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566245    2.161118   16.299911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151187    5.898802   14.194578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435659    8.122325   14.192296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.709967    8.840255   16.290289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.421990    6.607544   16.305760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.136763    8.836784   16.285510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340271    1.703821   19.659947    ( 0.0000,  0.0000,  0.0000)
  49 H      7.350878    2.600796   18.534070    ( 0.0000,  0.0000,  0.0000)
  50 H      6.173776    2.352277   20.053638    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031221    4.551982   19.634041    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191580    4.460913   18.531617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792122    3.986279   19.675650    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354444    4.874411   18.503722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708813    1.421947   20.058793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639012    3.112313   20.066310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.343026    6.154798   19.663142    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351122    7.056160   18.539299    ( 0.0000,  0.0000,  0.0000)
  59 H      6.165413    6.805489   20.058923    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027741    9.003798   19.633901    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192693    8.912212   18.538272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792720    8.436934   19.677657    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359763    9.322095   18.507262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.709200    5.879470   20.056166    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639931    7.569562   20.073251    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470168    2.547529   19.555312    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049290    4.472716   19.546534    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334535    0.373664   19.527193    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150383    2.280090   20.440131    ( 0.0000,  0.0000,  0.0000)
  70 O      7.469130    6.996668   19.555821    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043980    8.925362   19.553395    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334841    4.829501   19.531364    ( 0.0000,  0.0000,  0.0000)
  73 O      5.151356    6.736218   20.444286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:02:44  -3.60   +inf  -269.902553    3             
iter:   2  14:03:03  -4.11  -3.02  -269.898233    3             
iter:   3  14:03:21  -5.01  -3.12  -269.885506    2             
iter:   4  14:03:39  -4.84  -3.51  -269.884620    3             
iter:   5  14:03:57  -5.78  -3.71  -269.884353    3             
iter:   6  14:04:15  -5.58  -3.82  -269.884321    2             
iter:   7  14:04:33  -6.02  -4.03  -269.884151    3             
iter:   8  14:04:51  -6.55  -4.23  -269.884104    2             
iter:   9  14:05:09  -7.04  -4.32  -269.884108    2             
iter:  10  14:05:27  -7.21  -4.41  -269.884114    2             
iter:  11  14:05:45  -6.52  -4.42  -269.884180    2             
iter:  12  14:06:03  -7.99  -4.66  -269.884160    2             

Converged after 12 iterations.

Dipole moment: (47.753174, -5.351659, 0.907784) |e|*Ang

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

Kinetic:       -619.789972
Potential:     +464.148600
External:        +0.000000
XC:            -124.920257
Entropy (-ST):   -0.522585
Local:          +10.938762
--------------------------
Free energy:   -270.145453
Extrapolated:  -269.884160

Fermi level: -1.57902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85816    0.23555
  0   296     -1.84141    0.23310
  0   297     -1.68280    0.18461
  0   298     -1.30258    0.01482

  1   295     -1.90871    0.24108
  1   296     -1.87521    0.23771
  1   297     -1.81129    0.22768
  1   298     -1.67019    0.17834


No gap

Forces in eV/Ang:
  0 Cu    0.00095    0.00000    0.03627
  1 Cu    0.00111    0.00183    0.04471
  2 Cu    0.00143    0.00068    0.04228
  3 Cu    0.00194    0.00163    0.04595
  4 Cu    0.00049   -0.02042   -0.02517
  5 Cu   -0.00234   -0.01884   -0.01935
  6 Cu   -0.01405   -0.03119   -0.00928
  7 Cu   -0.00855   -0.02560   -0.00161
  8 Cu    0.00466    0.00186   -0.02398
  9 Cu   -0.00127    0.00832   -0.01503
 10 Cu    0.00239    0.00025   -0.00036
 11 Cu    0.00383    0.00913   -0.01859
 12 Cu    0.00516    0.00970    0.02517
 13 Cu   -0.00596    0.00313    0.02579
 14 Cu    0.00299   -0.00219    0.02396
 15 Cu    0.01273   -0.00697    0.04003
 16 Cu    0.00014   -0.00056    0.04797
 17 Cu   -0.00108    0.00155    0.03686
 18 Cu    0.00074    0.00046    0.03678
 19 Cu    0.00081    0.00119    0.04433
 20 Cu   -0.01676   -0.03532   -0.01273
 21 Cu   -0.01061   -0.02721   -0.00031
 22 Cu   -0.01819   -0.02146   -0.01598
 23 Cu    0.00166    0.00346   -0.01830
 24 Cu    0.00244    0.00098   -0.01158
 25 Cu    0.00335    0.01146   -0.01958
 26 Cu    0.00424   -0.00358   -0.01172
 27 Cu    0.00970    0.01985    0.02955
 28 Cu    0.00350    0.00642    0.02519
 29 Cu    0.00123    0.03064    0.02326
 30 Cu   -0.00005   -0.00073    0.04709
 31 Cu   -0.00114    0.00246    0.03771
 32 Cu   -0.01751   -0.01632   -0.01902
 33 Cu   -0.01803   -0.01851   -0.03116
 34 Cu    0.00159    0.00548   -0.01356
 35 Cu    0.00440    0.00369   -0.03563
 36 Cu    0.00633    0.01959    0.03913
 37 Cu    0.00964   -0.00355    0.01186
 38 Cu    0.00145    0.00089    0.04317
 39 Cu    0.00218    0.00074    0.04558
 40 Cu   -0.01571   -0.02204   -0.03565
 41 Cu    0.00073   -0.02339   -0.02218
 42 Cu    0.00018   -0.02099   -0.01808
 43 Cu    0.00379    0.00690   -0.02920
 44 Cu    0.00102    0.00042   -0.00114
 45 Cu    0.00309    0.00391    0.02258
 46 Cu    0.00592    0.01988    0.03622
 47 Cu    0.00626    0.01340    0.01890
 48 H    -0.00606    0.05580   -0.01145
 49 H    -0.00031    0.01195    0.03807
 50 H    -0.04682    0.00560    0.00171
 51 H     0.07936   -0.00511   -0.03402
 52 H    -0.01417    0.00439   -0.02904
 53 H     0.04365    0.06266    0.01068
 54 H     0.03327    0.01034    0.12007
 55 H     0.00626    0.03464   -0.00461
 56 H     0.01083   -0.01643    0.01288
 57 H    -0.02935    0.07128   -0.03799
 58 H    -0.00228   -0.00706   -0.05135
 59 H     0.07697    0.01432   -0.03768
 60 H    -0.00053   -0.00047   -0.01164
 61 H    -0.02390    0.00433    0.00379
 62 H     0.00783    0.00659   -0.01207
 63 H     0.01402    0.00405   -0.09793
 64 H     0.02074    0.04340    0.01593
 65 H    -0.00926    0.00555    0.00510
 66 O     0.00823   -0.05139   -0.04220
 67 O    -0.08956    0.03506    0.07361
 68 O     0.02910    0.05562    0.13386
 69 O     0.02252    0.04551   -0.01742
 70 O     0.05058   -0.01543    0.05960
 71 O     0.03782   -0.00468   -0.03044
 72 O     0.00782   -0.01618   -0.09859
 73 O    -0.14711   -0.04069   -0.01113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151315    1.448743   14.192580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436073    3.670475   14.190992    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723511    1.450878   14.199700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010322    3.669496   14.201865    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279691    4.380841   16.334093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998722    2.162755   16.326708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710210    4.388449   16.292910    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.422812    2.160706   16.310549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723325    5.902915   14.198472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010905    8.121689   14.202530    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289280    5.892743   14.201289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.571760    8.126804   14.193641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569080    6.611720   16.295296    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.279232    8.834833   16.330960    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998398    6.612625   16.326361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289733    1.441444   14.203594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.571447    3.674380   14.194390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.138098    4.386523   16.289567    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568863    2.162351   16.300156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151791    5.900218   14.190148    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435418    8.122805   14.192250    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.710765    8.841712   16.293075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.422837    6.609899   16.310015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138025    8.840246   16.287246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347441    1.710078   19.656980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.350697    2.611303   18.537677    ( 0.0000,  0.0000,  0.0000)
  50 H      6.167349    2.356146   20.055115    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033545    4.553536   19.632324    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187464    4.461369   18.534101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799669    3.995589   19.675335    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362748    4.881092   18.510075    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708029    1.426185   20.059172    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634929    3.115746   20.066807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.346517    6.164142   19.656524    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351453    7.063773   18.537147    ( 0.0000,  0.0000,  0.0000)
  59 H      6.165074    6.809513   20.060751    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023494    9.005726   19.634111    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187596    8.912250   18.537374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797988    8.441718   19.675535    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365635    9.327531   18.501614    ( 0.0000,  0.0000,  0.0000)
  64 H      4.707236    5.881585   20.057401    ( 0.0000,  0.0000,  0.0000)
  65 H      4.631807    7.573652   20.073745    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471157    2.551190   19.553771    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044132    4.475151   19.552410    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346426    0.380386   19.531653    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147607    2.286153   20.444584    ( 0.0000,  0.0000,  0.0000)
  70 O      7.468803    6.999095   19.557936    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046504    8.925360   19.550675    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344744    4.828758   19.525912    ( 0.0000,  0.0000,  0.0000)
  73 O      5.144230    6.738263   20.443157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:35  -3.20   +inf  -269.953923    3             
iter:   2  14:06:53  -3.65  -2.76  -269.934526    3             
iter:   3  14:07:11  -4.50  -2.87  -269.894785    3             
iter:   4  14:07:29  -3.87  -3.15  -269.889500    3             
iter:   5  14:07:47  -4.92  -3.36  -269.885146    3             
iter:   6  14:08:05  -5.02  -3.63  -269.884767    2             
iter:   7  14:08:23  -5.38  -3.74  -269.885157    3             
iter:   8  14:08:41  -6.08  -3.79  -269.884773    2             
iter:   9  14:09:00  -5.91  -3.96  -269.884475    2             
iter:  10  14:09:18  -6.25  -4.13  -269.884368    2             
iter:  11  14:09:36  -6.77  -4.22  -269.884345    2             
iter:  12  14:09:54  -7.58  -4.41  -269.884343    2             

Converged after 12 iterations.

Dipole moment: (47.664868, -5.429267, 0.905263) |e|*Ang

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

Kinetic:       -619.750156
Potential:     +464.067571
External:        +0.000000
XC:            -124.885311
Entropy (-ST):   -0.522597
Local:          +10.944852
--------------------------
Free energy:   -270.145641
Extrapolated:  -269.884343

Fermi level: -1.58162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86082    0.23556
  0   296     -1.84638    0.23347
  0   297     -1.68807    0.18589
  0   298     -1.30293    0.01451

  1   295     -1.90998    0.24097
  1   296     -1.87957    0.23791
  1   297     -1.81377    0.22766
  1   298     -1.67084    0.17733


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00049    0.03487
  1 Cu    0.00147    0.00126    0.04225
  2 Cu    0.00100   -0.00005    0.04097
  3 Cu    0.00175    0.00106    0.04346
  4 Cu    0.00057   -0.02342   -0.03070
  5 Cu    0.00065   -0.02155   -0.02426
  6 Cu   -0.01555   -0.03481   -0.02421
  7 Cu   -0.00987   -0.02657   -0.00772
  8 Cu    0.00816    0.00543    0.00389
  9 Cu    0.00256    0.00247    0.01612
 10 Cu   -0.00045    0.00178    0.01336
 11 Cu   -0.00452    0.00537    0.01088
 12 Cu    0.00225    0.01551   -0.00087
 13 Cu    0.00414    0.00325   -0.00120
 14 Cu    0.00659    0.01399    0.00259
 15 Cu    0.00836   -0.00177    0.00648
 16 Cu    0.00031    0.00023    0.04458
 17 Cu   -0.00126    0.00229    0.03486
 18 Cu    0.00094    0.00101    0.03384
 19 Cu    0.00146    0.00161    0.04223
 20 Cu   -0.01607   -0.03170   -0.02658
 21 Cu   -0.01084   -0.02572   -0.01556
 22 Cu   -0.01808   -0.01828   -0.03681
 23 Cu    0.00153    0.00589    0.01935
 24 Cu   -0.01037    0.00410    0.00841
 25 Cu    0.00099    0.01189    0.02176
 26 Cu    0.00841   -0.00157    0.01056
 27 Cu    0.00034    0.01682    0.01011
 28 Cu    0.00384    0.00259    0.00569
 29 Cu    0.00569    0.01267   -0.00367
 30 Cu    0.00045   -0.00136    0.04569
 31 Cu   -0.00132    0.00183    0.03492
 32 Cu   -0.01770   -0.01789   -0.03028
 33 Cu   -0.01540   -0.02077   -0.04524
 34 Cu    0.00082    0.00933    0.01058
 35 Cu    0.00946   -0.00024    0.01319
 36 Cu    0.00280    0.01412   -0.01979
 37 Cu    0.00163    0.00572   -0.01431
 38 Cu    0.00110    0.00171    0.03984
 39 Cu    0.00169    0.00133    0.04352
 40 Cu   -0.01397   -0.01702   -0.04745
 41 Cu   -0.00008   -0.01891   -0.02865
 42 Cu    0.00156   -0.02030   -0.03300
 43 Cu    0.00648    0.00688    0.01579
 44 Cu    0.00876    0.00301    0.00874
 45 Cu    0.00335    0.00418   -0.00964
 46 Cu    0.00808    0.00917    0.00352
 47 Cu    0.00475    0.00579    0.01881
 48 H    -0.04877    0.09338   -0.02401
 49 H    -0.00506    0.00148   -0.06984
 50 H    -0.02700    0.00983    0.01356
 51 H    -0.18205    0.01191    0.02414
 52 H    -0.00493    0.00714    0.07099
 53 H    -0.06595   -0.11608    0.01735
 54 H     0.03287    0.00265   -0.21692
 55 H     0.02471    0.06879    0.02308
 56 H     0.00250    0.01372    0.02223
 57 H     0.01464   -0.01913    0.00824
 58 H    -0.00526   -0.00602    0.05818
 59 H    -0.03597    0.00068   -0.00734
 60 H     0.18188   -0.00878   -0.01796
 61 H     0.01016    0.00107   -0.07761
 62 H     0.09080    0.12974    0.00317
 63 H     0.02858    0.01407    0.16536
 64 H    -0.02128    0.00051   -0.01308
 65 H     0.01328   -0.01457   -0.00920
 66 O     0.03295   -0.09725    0.11420
 67 O     0.25019   -0.01893   -0.12430
 68 O    -0.13614   -0.09123   -0.17834
 69 O    -0.01155   -0.05555   -0.08185
 70 O    -0.00391    0.09593   -0.09358
 71 O    -0.20210    0.04457    0.10948
 72 O     0.02561    0.22629    0.27527
 73 O     0.05265    0.06006   -0.00398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150854    1.448443   14.194052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436107    3.669755   14.191856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723118    1.450530   14.199660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009455    3.668673   14.203052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278684    4.380319   16.332374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998804    2.161783   16.324620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710028    4.388741   16.291106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.422173    2.160104   16.307333    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723014    5.902506   14.200011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009879    8.121372   14.203378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288742    5.891925   14.203287    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.571476    8.126310   14.194747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.567750    6.610683   16.294141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278636    8.833500   16.330143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998254    6.610718   16.324826    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289425    1.441112   14.204618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.571172    3.673414   14.196928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.137519    4.385376   16.286991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567532    2.161724   16.300031    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151484    5.899498   14.192401    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435541    8.122561   14.192273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.710359    8.840971   16.291658    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.422406    6.608702   16.307851    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.137383    8.838486   16.286363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343795    1.706897   19.658489    ( 0.0000,  0.0000,  0.0000)
  49 H      7.350789    2.605961   18.535843    ( 0.0000,  0.0000,  0.0000)
  50 H      6.170617    2.354179   20.054364    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032364    4.552746   19.633197    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189557    4.461137   18.532838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795832    3.990856   19.675495    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358526    4.877695   18.506845    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708427    1.424031   20.058979    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637005    3.114001   20.066555    ( 0.0000,  0.0000,  0.0000)
  57 H      0.344742    6.159392   19.659889    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351285    7.059902   18.538241    ( 0.0000,  0.0000,  0.0000)
  59 H      6.165247    6.807467   20.059821    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025653    9.004746   19.634004    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190187    8.912230   18.537831    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795310    8.439285   19.676614    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362649    9.324767   18.504485    ( 0.0000,  0.0000,  0.0000)
  64 H      4.708234    5.880510   20.056773    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635937    7.571573   20.073494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470655    2.549329   19.554555    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046754    4.473913   19.549423    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340380    0.376969   19.529385    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149018    2.283070   20.442320    ( 0.0000,  0.0000,  0.0000)
  70 O      7.468969    6.997861   19.556861    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045220    8.925361   19.552058    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339709    4.829136   19.528684    ( 0.0000,  0.0000,  0.0000)
  73 O      5.147853    6.737223   20.443731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:25  -3.77   +inf  -269.921314    3             
iter:   2  14:10:43  -3.90  -2.92  -269.910969    3             
iter:   3  14:11:01  -4.78  -3.04  -269.889251    3             
iter:   4  14:11:19  -4.67  -3.49  -269.887914    3             
iter:   5  14:11:37  -5.48  -3.69  -269.887262    3             
iter:   6  14:11:56  -5.78  -3.93  -269.887192    2             
iter:   7  14:12:14  -5.68  -3.97  -269.887168    2             
iter:   8  14:12:32  -6.81  -4.13  -269.887088    2             
iter:   9  14:12:50  -6.14  -4.25  -269.887035    2             
iter:  10  14:13:08  -6.81  -4.48  -269.887060    2             
iter:  11  14:13:26  -7.13  -4.51  -269.887042    2             
iter:  12  14:13:44  -8.08  -4.76  -269.887044    2             

Converged after 12 iterations.

Dipole moment: (47.711008, -5.389405, 0.905311) |e|*Ang

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

Kinetic:       -619.936453
Potential:     +464.265963
External:        +0.000000
XC:            -124.887820
Entropy (-ST):   -0.522555
Local:          +10.932544
--------------------------
Free energy:   -270.148322
Extrapolated:  -269.887044

Fermi level: -1.58057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85979    0.23556
  0   296     -1.84410    0.23327
  0   297     -1.68561    0.18522
  0   298     -1.30310    0.01468

  1   295     -1.90963    0.24103
  1   296     -1.87762    0.23781
  1   297     -1.81297    0.22771
  1   298     -1.67084    0.17788


No gap

Forces in eV/Ang:
  0 Cu    0.00100    0.00092    0.03905
  1 Cu    0.00035    0.00173    0.04686
  2 Cu    0.00205    0.00133    0.04463
  3 Cu    0.00300    0.00127    0.04777
  4 Cu    0.00095   -0.02186   -0.02796
  5 Cu    0.00022   -0.01926   -0.02275
  6 Cu   -0.01590   -0.03288   -0.01590
  7 Cu   -0.00962   -0.02542   -0.00529
  8 Cu    0.00673    0.00612   -0.01347
  9 Cu    0.00163    0.00775    0.00114
 10 Cu    0.00195    0.00323    0.00367
 11 Cu   -0.00075    0.00892   -0.00374
 12 Cu    0.00085    0.01360    0.01549
 13 Cu   -0.00138    0.00765    0.01851
 14 Cu    0.00797    0.00508    0.01504
 15 Cu    0.01163   -0.00434    0.02996
 16 Cu   -0.00099   -0.00116    0.04958
 17 Cu   -0.00137    0.00198    0.03906
 18 Cu    0.00115   -0.00037    0.03872
 19 Cu    0.00036    0.00126    0.04679
 20 Cu   -0.01767   -0.03345   -0.01866
 21 Cu   -0.01137   -0.02711   -0.00622
 22 Cu   -0.01841   -0.02070   -0.02432
 23 Cu    0.00173    0.00259   -0.00002
 24 Cu   -0.00394    0.00152   -0.00543
 25 Cu    0.00153    0.00998   -0.00060
 26 Cu    0.00548   -0.00362   -0.00458
 27 Cu    0.00376    0.01917    0.02477
 28 Cu    0.00569    0.00401    0.02537
 29 Cu    0.00468    0.01891    0.01585
 30 Cu   -0.00071    0.00000    0.04966
 31 Cu   -0.00144    0.00211    0.03938
 32 Cu   -0.01823   -0.01640   -0.02491
 33 Cu   -0.01603   -0.01941   -0.03758
 34 Cu    0.00037    0.00947   -0.00506
 35 Cu    0.00686    0.00379   -0.01217
 36 Cu    0.00508    0.01764    0.01310
 37 Cu    0.00569    0.00125    0.00537
 38 Cu    0.00218    0.00023    0.04451
 39 Cu    0.00289    0.00102    0.04783
 40 Cu   -0.01422   -0.01988   -0.04088
 41 Cu    0.00100   -0.02146   -0.02517
 42 Cu    0.00182   -0.02131   -0.02393
 43 Cu    0.00605    0.00462   -0.00751
 44 Cu    0.00615   -0.00014    0.00077
 45 Cu    0.00172    0.00448    0.01590
 46 Cu    0.00765    0.01518    0.02596
 47 Cu    0.00572    0.01069    0.02391
 48 H    -0.02724    0.07202   -0.01662
 49 H    -0.00113    0.00387   -0.01413
 50 H    -0.03730    0.00862    0.00762
 51 H    -0.04837    0.00218   -0.00565
 52 H    -0.00956    0.00601    0.01872
 53 H    -0.01262   -0.03105    0.01078
 54 H     0.02961   -0.00014   -0.04160
 55 H     0.01491    0.04934    0.00861
 56 H     0.00827   -0.00293    0.01789
 57 H    -0.00984    0.02326   -0.01257
 58 H    -0.00299   -0.01176    0.00260
 59 H     0.02102    0.00498   -0.02238
 60 H     0.09065   -0.00537   -0.01384
 61 H    -0.00337    0.00261   -0.03557
 62 H     0.04646    0.06333   -0.00037
 63 H     0.01944    0.00795    0.03456
 64 H    -0.00089    0.02250    0.00219
 65 H     0.00396   -0.00659   -0.00271
 66 O     0.02927   -0.05432    0.01761
 67 O     0.06391    0.01489   -0.02891
 68 O    -0.04881   -0.00458    0.00497
 69 O     0.00872   -0.00465   -0.04781
 70 O     0.03724    0.04719   -0.01264
 71 O    -0.07557    0.01835    0.03766
 72 O     0.00950    0.09331    0.05926
 73 O    -0.05554    0.00612   -0.00058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151119    1.447120   14.192901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.435277    3.668768   14.192031    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722800    1.448721   14.200871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009324    3.667831   14.202261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278818    4.378211   16.334610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997161    2.159034   16.328131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709257    4.385104   16.294163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.422297    2.156225   16.313631    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722606    5.900914   14.199035    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009411    8.119559   14.202927    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288481    5.891389   14.201237    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.571860    8.124537   14.194111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568155    6.609959   16.296950    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278978    8.831105   16.332421    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997558    6.610016   16.326960    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288965    1.440468   14.203607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.571581    3.672520   14.194410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.137405    4.384295   16.292522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568157    2.158492   16.300631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151613    5.898113   14.190352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435190    8.120665   14.193513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.709008    8.838297   16.294667    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.421830    6.607529   16.312299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.137455    8.837208   16.291138    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347874    1.720049   19.657214    ( 0.0000,  0.0000,  0.0000)
  49 H      7.352326    2.617394   18.536606    ( 0.0000,  0.0000,  0.0000)
  50 H      6.171717    2.359897   20.052300    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030040    4.560898   19.640228    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179847    4.465432   18.537001    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796385    4.010188   19.678212    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363303    4.892992   18.508541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713201    1.429398   20.060851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638064    3.116956   20.068432    ( 0.0000,  0.0000,  0.0000)
  57 H      0.346667    6.171933   19.656627    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352234    7.068091   18.537028    ( 0.0000,  0.0000,  0.0000)
  59 H      6.170150    6.813201   20.057091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025860    9.012663   19.640784    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179020    8.915766   18.536867    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797565    8.460797   19.678534    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365683    9.339392   18.505589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.709873    5.883879   20.057938    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633648    7.573508   20.074686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471545    2.557159   19.553233    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046443    4.478033   19.552381    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340232    0.398204   19.531945    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152281    2.287778   20.440594    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471062    7.010235   19.557142    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041621    8.929357   19.555726    ( 0.0000,  0.0000,  0.0000)
  72 O      1.341069    4.849810   19.530024    ( 0.0000,  0.0000,  0.0000)
  73 O      5.148461    6.740659   20.440968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:14:15  -3.27   +inf  -269.909759    4             
iter:   2  14:14:34  -4.26  -2.98  -269.900568    3             
iter:   3  14:14:52  -4.95  -3.11  -269.893728    3             
iter:   4  14:15:10  -4.70  -3.24  -269.891309    3             
iter:   5  14:15:28  -4.78  -3.46  -269.890210    3             
iter:   6  14:15:46  -5.27  -3.64  -269.890124    3             
iter:   7  14:16:04  -5.13  -3.68  -269.890540    3             
iter:   8  14:16:22  -6.75  -3.79  -269.890273    2             
iter:   9  14:16:40  -6.27  -3.91  -269.890120    2             
iter:  10  14:16:58  -5.50  -3.93  -269.889910    2             
iter:  11  14:17:16  -6.65  -4.26  -269.889876    2             
iter:  12  14:17:35  -7.22  -4.44  -269.889856    2             
iter:  13  14:17:53  -6.90  -4.51  -269.889820    2             
iter:  14  14:18:11  -7.22  -4.64  -269.889865    2             
iter:  15  14:18:29  -7.54  -4.80  -269.889854    2             

Converged after 15 iterations.

Dipole moment: (47.716073, -4.988539, 0.905916) |e|*Ang

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

Kinetic:       -620.073635
Potential:     +464.385668
External:        +0.000000
XC:            -124.869291
Entropy (-ST):   -0.522496
Local:          +10.928651
--------------------------
Free energy:   -270.151101
Extrapolated:  -269.889854

Fermi level: -1.58102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.85967    0.23549
  0   296     -1.84603    0.23350
  0   297     -1.68780    0.18605
  0   298     -1.30241    0.01452

  1   295     -1.90987    0.24101
  1   296     -1.87913    0.23793
  1   297     -1.81367    0.22776
  1   298     -1.67015    0.17729


No gap

Forces in eV/Ang:
  0 Cu    0.00097    0.00081    0.03641
  1 Cu    0.00038    0.00103    0.04433
  2 Cu    0.00215    0.00119    0.04195
  3 Cu    0.00286    0.00067    0.04540
  4 Cu   -0.00006   -0.02433   -0.02592
  5 Cu    0.00153   -0.02166   -0.02154
  6 Cu   -0.01723   -0.03431   -0.02027
  7 Cu   -0.01104   -0.02615   -0.00494
  8 Cu    0.00737    0.00452    0.00545
  9 Cu    0.00407    0.00202    0.01655
 10 Cu    0.00093    0.00688    0.00839
 11 Cu   -0.00156    0.00666    0.01207
 12 Cu    0.00180    0.01312   -0.00028
 13 Cu    0.00898    0.00767    0.00310
 14 Cu    0.00757    0.01498    0.00168
 15 Cu    0.00640    0.00610    0.00753
 16 Cu   -0.00077   -0.00099    0.04710
 17 Cu   -0.00127    0.00261    0.03628
 18 Cu    0.00102   -0.00020    0.03636
 19 Cu    0.00044    0.00195    0.04407
 20 Cu   -0.01773   -0.03230   -0.02216
 21 Cu   -0.01208   -0.02835   -0.01078
 22 Cu   -0.01900   -0.02103   -0.03152
 23 Cu    0.00202    0.00286    0.01922
 24 Cu   -0.00193    0.00760    0.00688
 25 Cu    0.00394    0.00707    0.02305
 26 Cu    0.00444    0.00323    0.01153
 27 Cu    0.00039    0.00959    0.00781
 28 Cu    0.00004    0.00824    0.00784
 29 Cu    0.00545    0.00761    0.00124
 30 Cu   -0.00075   -0.00006    0.04679
 31 Cu   -0.00132    0.00168    0.03670
 32 Cu   -0.01866   -0.01791   -0.02659
 33 Cu   -0.01437   -0.02119   -0.04220
 34 Cu    0.00101    0.00506    0.01052
 35 Cu    0.00608    0.00493    0.01611
 36 Cu    0.00292    0.01109   -0.00820
 37 Cu    0.00006    0.01179   -0.00674
 38 Cu    0.00210    0.00035    0.04220
 39 Cu    0.00274    0.00166    0.04517
 40 Cu   -0.01298   -0.01872   -0.04341
 41 Cu   -0.00060   -0.02123   -0.02590
 42 Cu    0.00241   -0.02355   -0.02861
 43 Cu    0.00406    0.00488    0.01940
 44 Cu    0.00504    0.00272    0.00508
 45 Cu    0.01073    0.00623    0.00843
 46 Cu    0.00945    0.00405    0.00823
 47 Cu    0.00275    0.00648    0.00591
 48 H     0.01490   -0.00256   -0.01272
 49 H    -0.00266    0.00215   -0.05844
 50 H     0.00453    0.01355   -0.00462
 51 H     0.03923   -0.00149   -0.00227
 52 H     0.02320    0.00157   -0.04945
 53 H     0.02350    0.02244   -0.00001
 54 H     0.03170    0.00785   -0.07153
 55 H    -0.02282   -0.00170   -0.01986
 56 H    -0.01161    0.02995   -0.00465
 57 H     0.01186    0.00880    0.01727
 58 H    -0.00651    0.01274    0.03807
 59 H    -0.02567    0.01487   -0.01311
 60 H     0.00529    0.00647    0.00399
 61 H     0.00055    0.00245    0.06865
 62 H     0.01641    0.02484    0.01737
 63 H     0.02583    0.02357    0.06362
 64 H    -0.01418   -0.00632   -0.02226
 65 H     0.00274    0.00889   -0.01810
 66 O    -0.03743    0.04257    0.07134
 67 O    -0.06432   -0.01322    0.04026
 68 O    -0.00031   -0.07686   -0.06561
 69 O     0.01203    0.00433    0.02597
 70 O    -0.02673    0.01816   -0.06971
 71 O     0.04273   -0.01024   -0.09998
 72 O    -0.01330   -0.07062    0.09514
 73 O     0.05126    0.02846    0.03130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154406    1.452969   14.192988    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437703    3.674294   14.194099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725020    1.454450   14.202854    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011466    3.673885   14.203600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282755    4.388810   16.335632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001084    2.168719   16.331056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713363    4.394632   16.296526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426706    2.165141   16.318246    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724858    5.906169   14.200992    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011491    8.125325   14.203700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291073    5.897770   14.202698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.574686    8.130294   14.194824    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572252    6.621018   16.298024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283155    8.841114   16.334618    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001676    6.620559   16.328937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291091    1.446537   14.204256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.574610    3.678798   14.194608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141610    4.394980   16.293776    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572368    2.168296   16.299563    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.154470    5.904042   14.191427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437816    8.125834   14.194765    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712812    8.847564   16.297610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426199    6.617761   16.316009    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141657    8.847386   16.293004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347674    1.712723   19.654559    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354724    2.612525   18.536059    ( 0.0000,  0.0000,  0.0000)
  50 H      6.166552    2.360235   20.053746    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030072    4.556856   19.644442    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179785    4.468474   18.538712    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801959    3.994825   19.681951    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372882    4.876133   18.511509    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708201    1.436362   20.059619    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637306    3.125870   20.067132    ( 0.0000,  0.0000,  0.0000)
  57 H      0.345986    6.164004   19.654783    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353291    7.062304   18.536538    ( 0.0000,  0.0000,  0.0000)
  59 H      6.165353    6.813321   20.055866    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028663    9.009191   19.644051    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177205    8.918751   18.536902    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803296    8.447131   19.682921    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373652    9.324757   18.510163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.705026    5.888877   20.056944    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633545    7.579721   20.070476    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472312    2.551036   19.554132    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047278    4.478481   19.553687    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345230    0.384294   19.536017    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148828    2.292444   20.440842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.473702    7.003295   19.555608    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043570    8.930017   19.556509    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344487    4.835770   19.533167    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145334    6.745584   20.441564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:00  -3.16   +inf  -269.947179    4             
iter:   2  14:19:18  -3.67  -2.81  -269.924722    3             
iter:   3  14:19:36  -4.46  -2.92  -269.894439    3             
iter:   4  14:19:55  -5.02  -3.32  -269.892753    3             
iter:   5  14:20:13  -4.85  -3.53  -269.892779    3             
iter:   6  14:20:31  -5.67  -3.50  -269.891881    2             
iter:   7  14:20:49  -5.20  -3.73  -269.891716    3             
iter:   8  14:21:07  -6.37  -4.05  -269.891720    2             
iter:   9  14:21:25  -5.91  -4.05  -269.891537    2             
iter:  10  14:21:43  -6.89  -4.37  -269.891547    2             
iter:  11  14:22:01  -6.57  -4.40  -269.891470    2             
iter:  12  14:22:19  -7.78  -4.57  -269.891487    2             

Converged after 12 iterations.

Dipole moment: (47.454434, -6.532383, 0.904368) |e|*Ang

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

Kinetic:       -620.099529
Potential:     +464.369223
External:        +0.000000
XC:            -124.823232
Entropy (-ST):   -0.522515
Local:          +10.923309
--------------------------
Free energy:   -270.152745
Extrapolated:  -269.891487

Fermi level: -1.58192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86003    0.23541
  0   296     -1.84796    0.23366
  0   297     -1.68945    0.18640
  0   298     -1.30239    0.01439

  1   295     -1.90632    0.24061
  1   296     -1.88078    0.23801
  1   297     -1.81529    0.22791
  1   298     -1.67046    0.17698


No gap

Forces in eV/Ang:
  0 Cu    0.00071    0.00022    0.03927
  1 Cu    0.00106    0.00177    0.04661
  2 Cu    0.00148    0.00071    0.04515
  3 Cu    0.00182    0.00146    0.04812
  4 Cu    0.00071   -0.02068   -0.01956
  5 Cu    0.00374   -0.01902   -0.01629
  6 Cu   -0.01465   -0.02969   -0.01631
  7 Cu   -0.00958   -0.02264    0.00054
  8 Cu    0.00452    0.00082    0.00858
  9 Cu    0.00368   -0.00044    0.00975
 10 Cu    0.00026    0.00419    0.00534
 11 Cu    0.00010    0.00364    0.00777
 12 Cu    0.00252    0.01067   -0.00576
 13 Cu    0.00810    0.00485   -0.00597
 14 Cu    0.00259    0.01431   -0.00078
 15 Cu    0.00336    0.00795   -0.00306
 16 Cu    0.00015   -0.00042    0.04917
 17 Cu   -0.00107    0.00178    0.03884
 18 Cu    0.00084    0.00033    0.03861
 19 Cu    0.00109    0.00119    0.04655
 20 Cu   -0.01455   -0.02867   -0.01693
 21 Cu   -0.00955   -0.02335   -0.00469
 22 Cu   -0.01639   -0.01518   -0.02784
 23 Cu    0.00136    0.00660    0.01332
 24 Cu   -0.00087    0.00840    0.00776
 25 Cu    0.00303    0.00561    0.01646
 26 Cu    0.00268    0.00675    0.01047
 27 Cu    0.00084    0.00739   -0.00049
 28 Cu   -0.00202    0.00630   -0.00091
 29 Cu    0.00424    0.00716   -0.00130
 30 Cu    0.00009   -0.00054    0.04970
 31 Cu   -0.00104    0.00243    0.03901
 32 Cu   -0.01619   -0.01451   -0.02247
 33 Cu   -0.01143   -0.01629   -0.03888
 34 Cu    0.00216    0.00061    0.00961
 35 Cu    0.00256    0.00307    0.01426
 36 Cu    0.00379    0.00620   -0.01367
 37 Cu    0.00039    0.01153   -0.00700
 38 Cu    0.00128    0.00081    0.04458
 39 Cu    0.00182    0.00105    0.04807
 40 Cu   -0.01099   -0.01502   -0.03866
 41 Cu    0.00040   -0.01897   -0.02038
 42 Cu    0.00362   -0.01956   -0.02255
 43 Cu    0.00305    0.00645    0.01658
 44 Cu    0.00358    0.00436    0.00411
 45 Cu    0.00843    0.00559    0.00283
 46 Cu    0.00686    0.00451    0.00164
 47 Cu    0.00399    0.00238   -0.00232
 48 H     0.00130    0.00440    0.00474
 49 H    -0.00559    0.00558   -0.01821
 50 H     0.01146    0.00480   -0.00290
 51 H     0.04340   -0.00012   -0.00727
 52 H     0.02114   -0.00051   -0.07316
 53 H     0.01104    0.02220   -0.00419
 54 H     0.01601    0.00918   -0.05962
 55 H    -0.01914   -0.01601   -0.01833
 56 H     0.00347    0.00282    0.00808
 57 H     0.02086   -0.01112    0.01560
 58 H    -0.00028    0.01183    0.01620
 59 H    -0.02942    0.00822    0.00729
 60 H    -0.03533    0.00671    0.01492
 61 H     0.00787    0.00186    0.06603
 62 H    -0.00075    0.00871    0.01524
 63 H     0.01661    0.02093    0.05718
 64 H     0.00708    0.02072    0.00221
 65 H     0.00018    0.01445   -0.00635
 66 O     0.01015    0.03266    0.01438
 67 O    -0.06889    0.01934    0.06071
 68 O    -0.05886    0.03327   -0.04757
 69 O    -0.01549    0.04165    0.01189
 70 O    -0.03700    0.05089   -0.02747
 71 O     0.06343    0.01077   -0.10993
 72 O    -0.05391    0.02186    0.10031
 73 O     0.03227   -0.01700   -0.00985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156093    1.454311   14.193774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438588    3.675137   14.196517    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725619    1.455997   14.204393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011953    3.675449   14.205178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284125    4.392023   16.335019    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002892    2.170960   16.332007    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714776    4.397483   16.297197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428266    2.167472   16.320682    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725512    5.907370   14.203185    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011885    8.127204   14.204705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291990    5.899629   14.204796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.575845    8.132234   14.196023    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573329    6.623787   16.297813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283930    8.843723   16.335026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003247    6.623123   16.329243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291572    1.448034   14.205298    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.575960    3.680700   14.196356    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.142964    4.397981   16.294161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573431    2.171517   16.297198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155741    5.905511   14.193486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438884    8.126905   14.195811    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714781    8.849595   16.299587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428016    6.619786   16.317903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143051    8.849766   16.294074    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348599    1.717753   19.652640    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354577    2.618375   18.534655    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165184    2.363985   20.053885    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031575    4.559550   19.646949    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179923    4.469671   18.537940    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803818    4.000596   19.683409    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379547    4.881482   18.513355    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706478    1.440701   20.058099    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636072    3.130032   20.067622    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347076    6.168678   19.654256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352102    7.067852   18.536543    ( 0.0000,  0.0000,  0.0000)
  59 H      6.162184    6.817303   20.054117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030502    9.013147   19.646644    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176090    8.919773   18.537503    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804641    8.453349   19.686004    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379511    9.332514   18.513884    ( 0.0000,  0.0000,  0.0000)
  64 H      4.704366    5.891637   20.056084    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634047    7.582271   20.068592    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472485    2.557168   19.554708    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045729    4.480553   19.555649    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345925    0.390942   19.538052    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147788    2.295363   20.442072    ( 0.0000,  0.0000,  0.0000)
  70 O      7.473272    7.007623   19.553636    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046209    8.931852   19.554634    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343157    4.842582   19.537272    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145439    6.748549   20.442552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:22:51  -3.77   +inf  -269.905162    3             
iter:   2  14:23:09  -4.37  -3.10  -269.900805    3             
iter:   3  14:23:27  -5.16  -3.23  -269.894196    2             
iter:   4  14:23:45  -5.23  -3.53  -269.893851    3             
iter:   5  14:24:03  -5.57  -3.72  -269.893462    3             
iter:   6  14:24:21  -5.98  -3.94  -269.893457    3             
iter:   7  14:24:39  -5.65  -3.98  -269.893512    3             
iter:   8  14:24:57  -7.07  -4.18  -269.893453    1             
iter:   9  14:25:15  -6.09  -4.29  -269.893351    2             
iter:  10  14:25:34  -6.94  -4.55  -269.893366    2             
iter:  11  14:25:52  -7.26  -4.59  -269.893359    2             
iter:  12  14:26:10  -8.22  -4.79  -269.893358    2             

Converged after 12 iterations.

Dipole moment: (47.355999, -6.730939, 0.901472) |e|*Ang

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

Kinetic:       -620.569158
Potential:     +464.747790
External:        +0.000000
XC:            -124.741345
Entropy (-ST):   -0.522478
Local:          +10.930595
--------------------------
Free energy:   -270.154597
Extrapolated:  -269.893358

Fermi level: -1.58413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86194    0.23537
  0   296     -1.84991    0.23362
  0   297     -1.69124    0.18620
  0   298     -1.30492    0.01444

  1   295     -1.90743    0.24051
  1   296     -1.88257    0.23797
  1   297     -1.81789    0.22799
  1   298     -1.67310    0.17721


No gap

Forces in eV/Ang:
  0 Cu    0.00107    0.00033    0.04004
  1 Cu    0.00092    0.00160    0.04773
  2 Cu    0.00151    0.00082    0.04573
  3 Cu    0.00227    0.00129    0.04901
  4 Cu    0.00152   -0.01924   -0.01383
  5 Cu    0.00590   -0.01797   -0.01327
  6 Cu   -0.01445   -0.02757   -0.01024
  7 Cu   -0.00948   -0.02075    0.00395
  8 Cu   -0.00011    0.00105    0.00613
  9 Cu    0.00374    0.00116   -0.00113
 10 Cu    0.00194    0.00348    0.00088
 11 Cu    0.00221    0.00157    0.00039
 12 Cu    0.00013    0.00536    0.00134
 13 Cu    0.00517    0.00683   -0.00389
 14 Cu    0.00453    0.00864    0.00763
 15 Cu    0.00209    0.00674   -0.00605
 16 Cu   -0.00042   -0.00057    0.05022
 17 Cu   -0.00146    0.00204    0.03951
 18 Cu    0.00116    0.00017    0.04013
 19 Cu    0.00088    0.00136    0.04762
 20 Cu   -0.01433   -0.02753   -0.01178
 21 Cu   -0.00889   -0.02194    0.00212
 22 Cu   -0.01604   -0.01359   -0.02109
 23 Cu    0.00263    0.00508    0.00117
 24 Cu    0.00046    0.00496    0.00242
 25 Cu    0.00104    0.00208    0.00334
 26 Cu    0.00007    0.00486    0.00481
 27 Cu    0.00131    0.00472    0.00353
 28 Cu    0.00067    0.00602    0.00220
 29 Cu    0.00347    0.00549    0.00536
 30 Cu   -0.00036   -0.00036    0.05030
 31 Cu   -0.00142    0.00215    0.03958
 32 Cu   -0.01607   -0.01281   -0.01893
 33 Cu   -0.00996   -0.01424   -0.03321
 34 Cu    0.00265    0.00215    0.00235
 35 Cu   -0.00197    0.00080    0.00318
 36 Cu    0.00308    0.00150   -0.00342
 37 Cu    0.00162    0.00737    0.00936
 38 Cu    0.00147    0.00059    0.04547
 39 Cu    0.00234    0.00116    0.04902
 40 Cu   -0.01016   -0.01455   -0.03415
 41 Cu    0.00166   -0.01910   -0.01659
 42 Cu    0.00517   -0.01923   -0.01507
 43 Cu    0.00101    0.00434    0.00662
 44 Cu    0.00312    0.00476    0.00201
 45 Cu    0.00341    0.00746   -0.00246
 46 Cu    0.00429    0.00540    0.00095
 47 Cu    0.00360    0.00350   -0.00083
 48 H    -0.02228    0.04002    0.01409
 49 H    -0.00187    0.01182    0.04390
 50 H     0.01103    0.00232    0.00196
 51 H    -0.04542    0.00884   -0.00040
 52 H     0.00097    0.00083    0.00642
 53 H    -0.02042   -0.00443    0.00005
 54 H     0.00260    0.01127    0.01894
 55 H     0.00002   -0.01554   -0.01236
 56 H     0.01526   -0.01489    0.02473
 57 H     0.00333    0.00589    0.00374
 58 H     0.00337    0.01233   -0.02366
 59 H     0.00280    0.00044    0.01171
 60 H     0.00895    0.00096    0.00528
 61 H     0.02128    0.00256   -0.02246
 62 H    -0.00110    0.01820   -0.00683
 63 H     0.00638    0.01275    0.01773
 64 H     0.02441    0.03967    0.02159
 65 H    -0.00026    0.01409    0.00652
 66 O     0.01805   -0.02508   -0.06582
 67 O     0.05821    0.00210   -0.03551
 68 O    -0.01159   -0.00479   -0.00406
 69 O    -0.01974    0.04952   -0.02314
 70 O    -0.02166    0.03370    0.01834
 71 O    -0.01829    0.00886    0.00017
 72 O     0.02928    0.01747   -0.00542
 73 O    -0.01041   -0.04379   -0.04378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157310    1.455262   14.195650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439351    3.675703   14.198602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726137    1.457343   14.206312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012630    3.676598   14.206429    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285497    4.394572   16.336206    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004755    2.172981   16.334277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716064    4.399741   16.300331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429248    2.169300   16.324329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726147    5.908526   14.204952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012308    8.129025   14.205864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292906    5.901194   14.206227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576976    8.134266   14.197864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574582    6.626858   16.299811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285172    8.846465   16.336997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004841    6.625813   16.331558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292313    1.449476   14.206396    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.576960    3.682150   14.197922    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144301    4.400222   16.296546    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574811    2.174174   16.297120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156734    5.906857   14.195761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439690    8.128145   14.197545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716056    8.851822   16.301836    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429428    6.622158   16.321425    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144514    8.852384   16.297131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349509    1.725184   19.652980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354515    2.624053   18.533699    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165220    2.368294   20.053737    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031644    4.563139   19.649421    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177994    4.471772   18.537091    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803112    4.008135   19.685273    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384911    4.887567   18.516005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706296    1.444397   20.056420    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635677    3.135188   20.069198    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347827    6.176017   19.654255    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351951    7.072925   18.533707    ( 0.0000,  0.0000,  0.0000)
  59 H      6.162268    6.820396   20.052817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031069    9.017100   19.650298    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174554    8.921885   18.535333    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804313    8.461578   19.688374    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384225    9.340163   18.517213    ( 0.0000,  0.0000,  0.0000)
  64 H      4.705707    5.895423   20.056047    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633784    7.586035   20.067888    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472637    2.561862   19.551971    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045557    4.481695   19.555224    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347118    0.397288   19.540344    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147255    2.299896   20.440896    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471712    7.013711   19.551894    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046509    8.933435   19.552843    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345453    4.848259   19.540359    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146204    6.750950   20.440012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:26:41  -3.58   +inf  -269.934654    4             
iter:   2  14:26:59  -3.90  -2.90  -269.915286    3             
iter:   3  14:27:17  -4.62  -3.03  -269.896234    3             
iter:   4  14:27:35  -5.14  -3.42  -269.894955    3             
iter:   5  14:27:53  -5.29  -3.70  -269.894683    3             
iter:   6  14:28:12  -6.01  -3.74  -269.894517    2             
iter:   7  14:28:30  -5.48  -3.91  -269.894671    3             
iter:   8  14:28:48  -6.76  -4.11  -269.894657    2             
iter:   9  14:29:06  -6.10  -4.14  -269.894425    2             
iter:  10  14:29:24  -7.14  -4.56  -269.894459    2             
iter:  11  14:29:42  -7.21  -4.63  -269.894416    2             
iter:  12  14:30:00  -7.60  -4.72  -269.894434    2             

Converged after 12 iterations.

Dipole moment: (47.243046, -6.958358, 0.903053) |e|*Ang

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

Kinetic:       -620.722313
Potential:     +464.875206
External:        +0.000000
XC:            -124.712837
Entropy (-ST):   -0.522460
Local:          +10.926740
--------------------------
Free energy:   -270.155664
Extrapolated:  -269.894434

Fermi level: -1.58346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86047    0.23526
  0   296     -1.84968    0.23369
  0   297     -1.69086    0.18634
  0   298     -1.30408    0.01442

  1   295     -1.90510    0.24036
  1   296     -1.88203    0.23798
  1   297     -1.81772    0.22809
  1   298     -1.67240    0.17719


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00006    0.03968
  1 Cu    0.00080    0.00154    0.04746
  2 Cu    0.00167    0.00056    0.04538
  3 Cu    0.00221    0.00118    0.04881
  4 Cu    0.00145   -0.01883   -0.00633
  5 Cu    0.00635   -0.01696   -0.00527
  6 Cu   -0.01288   -0.02641   -0.00310
  7 Cu   -0.00921   -0.01920    0.01097
  8 Cu   -0.00090    0.00156   -0.00187
  9 Cu    0.00423    0.00378   -0.00698
 10 Cu    0.00327    0.00291   -0.00424
 11 Cu    0.00138    0.00236   -0.00262
 12 Cu   -0.00085    0.00445    0.00095
 13 Cu    0.00307    0.00898   -0.00873
 14 Cu    0.00497    0.00797   -0.00104
 15 Cu    0.00443    0.00821   -0.01280
 16 Cu   -0.00037   -0.00024    0.04956
 17 Cu   -0.00131    0.00210    0.03877
 18 Cu    0.00103    0.00049    0.03935
 19 Cu    0.00068    0.00143    0.04693
 20 Cu   -0.01283   -0.02570   -0.00339
 21 Cu   -0.00807   -0.02054    0.00942
 22 Cu   -0.01448   -0.01227   -0.01274
 23 Cu    0.00350    0.00614   -0.00208
 24 Cu    0.00256    0.00278    0.00006
 25 Cu    0.00032    0.00426   -0.00179
 26 Cu   -0.00183    0.00210   -0.00106
 27 Cu    0.00198    0.00273   -0.00145
 28 Cu    0.00137    0.00632   -0.00355
 29 Cu    0.00167    0.00473   -0.00209
 30 Cu   -0.00038   -0.00057    0.04988
 31 Cu   -0.00126    0.00214    0.03930
 32 Cu   -0.01469   -0.01140   -0.01120
 33 Cu   -0.00936   -0.01378   -0.02461
 34 Cu    0.00187    0.00104   -0.00305
 35 Cu   -0.00184    0.00114   -0.00598
 36 Cu    0.00362    0.00250   -0.00221
 37 Cu    0.00086    0.00494    0.01120
 38 Cu    0.00152    0.00085    0.04502
 39 Cu    0.00237    0.00128    0.04822
 40 Cu   -0.00976   -0.01366   -0.02545
 41 Cu    0.00180   -0.01819   -0.00954
 42 Cu    0.00495   -0.01863   -0.00604
 43 Cu    0.00056    0.00522   -0.00152
 44 Cu    0.00292    0.00423   -0.00137
 45 Cu    0.00320    0.00761   -0.01103
 46 Cu    0.00469    0.00525   -0.00671
 47 Cu    0.00289    0.00277   -0.00772
 48 H    -0.00363    0.00787    0.00490
 49 H    -0.00232    0.00474   -0.00040
 50 H    -0.00251    0.00469   -0.00220
 51 H    -0.03752    0.00182   -0.00522
 52 H    -0.00162   -0.00298    0.01202
 53 H    -0.01691   -0.00840   -0.00654
 54 H    -0.00716    0.00680    0.03582
 55 H     0.01226    0.00774   -0.00520
 56 H     0.00181   -0.00092    0.00285
 57 H    -0.01057    0.02201   -0.00230
 58 H     0.00596    0.01011    0.00001
 59 H     0.02431    0.00340   -0.00405
 60 H     0.02309   -0.00637   -0.01405
 61 H     0.01150    0.00125   -0.02236
 62 H    -0.01232   -0.00452   -0.01944
 63 H    -0.00345    0.00174   -0.00632
 64 H     0.00218   -0.00532   -0.00433
 65 H     0.00837   -0.00096    0.00475
 66 O    -0.01789    0.00590    0.00841
 67 O     0.05356    0.00418   -0.02853
 68 O     0.01247   -0.00387    0.02735
 69 O     0.00206   -0.01667   -0.00796
 70 O    -0.00084   -0.00846    0.00394
 71 O    -0.02280    0.00764    0.03087
 72 O     0.02064    0.00828   -0.02865
 73 O    -0.02320    0.02336    0.01218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157791    1.455938   14.195980    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440062    3.676526   14.198729    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726663    1.458260   14.206698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013042    3.677500   14.206635    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286022    4.396408   16.337102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005664    2.174948   16.334522    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717072    4.401697   16.301517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430280    2.170996   16.324649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726746    5.909778   14.205495    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012736    8.130093   14.206342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293338    5.902466   14.206669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577277    8.135253   14.198466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575416    6.628630   16.300837    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285797    8.848326   16.337850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005593    6.627841   16.332488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292800    1.450258   14.206529    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577259    3.682969   14.197765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145255    4.401875   16.297212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575578    2.175867   16.298304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157242    5.908108   14.196360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440335    8.129149   14.198152    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716963    8.853623   16.302016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430561    6.623959   16.322429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145469    8.853969   16.297699    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349268    1.727039   19.653345    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354247    2.625256   18.532951    ( 0.0000,  0.0000,  0.0000)
  50 H      6.164393    2.369640   20.053391    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032074    4.563694   19.649318    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178138    4.472031   18.535805    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802257    4.009361   19.685283    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386237    4.888858   18.518604    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706772    1.445944   20.054748    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635907    3.136836   20.069774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347582    6.178352   19.653852    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352666    7.074351   18.532755    ( 0.0000,  0.0000,  0.0000)
  59 H      6.162722    6.821602   20.052546    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033049    9.017113   19.649979    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174977    8.922693   18.534404    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803466    8.462605   19.687660    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385594    9.341451   18.519604    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706109    5.897176   20.055584    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633967    7.587633   20.067542    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472001    2.563079   19.551308    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046734    4.483004   19.553864    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347455    0.398017   19.542538    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147129    2.300713   20.440514    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471132    7.015009   19.551047    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048031    8.934740   19.552215    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346603    4.848972   19.542051    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145813    6.752754   20.440215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:30:31  -4.45   +inf  -269.896958    3             
iter:   2  14:30:50  -5.24  -3.52  -269.895646    3             
iter:   3  14:31:08  -5.77  -3.69  -269.895213    3             
iter:   4  14:31:26  -6.07  -3.82  -269.894988    3             
iter:   5  14:31:44  -6.05  -4.13  -269.894847    2             
iter:   6  14:32:02  -6.69  -4.21  -269.894856    2             
iter:   7  14:32:20  -6.46  -4.38  -269.894922    2             
iter:   8  14:32:38  -7.36  -4.57  -269.894931    2             
iter:   9  14:32:56  -6.85  -4.57  -269.894873    2             
iter:  10  14:33:14  -8.22  -4.89  -269.894882    2             

Converged after 10 iterations.

Dipole moment: (47.186538, -7.228863, 0.901118) |e|*Ang

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

Kinetic:       -620.717529
Potential:     +464.864029
External:        +0.000000
XC:            -124.707065
Entropy (-ST):   -0.522424
Local:          +10.926895
--------------------------
Free energy:   -270.156094
Extrapolated:  -269.894882

Fermi level: -1.58517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86204    0.23524
  0   296     -1.85165    0.23373
  0   297     -1.69269    0.18640
  0   298     -1.30570    0.01440

  1   295     -1.90608    0.24029
  1   296     -1.88390    0.23800
  1   297     -1.81946    0.22809
  1   298     -1.67410    0.17719


No gap

Forces in eV/Ang:
  0 Cu    0.00088    0.00001    0.03847
  1 Cu    0.00085    0.00147    0.04619
  2 Cu    0.00155    0.00058    0.04430
  3 Cu    0.00211    0.00117    0.04752
  4 Cu    0.00173   -0.01809   -0.00586
  5 Cu    0.00661   -0.01678   -0.00422
  6 Cu   -0.01294   -0.02566   -0.00317
  7 Cu   -0.00906   -0.01893    0.01141
  8 Cu   -0.00229    0.00341   -0.00100
  9 Cu    0.00169    0.00586   -0.00476
 10 Cu    0.00269    0.00309   -0.00647
 11 Cu    0.00189    0.00410   -0.00136
 12 Cu    0.00245    0.00359   -0.00134
 13 Cu    0.00222    0.00778   -0.00779
 14 Cu    0.00168    0.00522   -0.00583
 15 Cu    0.00258    0.00877   -0.01015
 16 Cu   -0.00023   -0.00025    0.04838
 17 Cu   -0.00125    0.00205    0.03781
 18 Cu    0.00095    0.00042    0.03821
 19 Cu    0.00080    0.00144    0.04591
 20 Cu   -0.01226   -0.02506   -0.00215
 21 Cu   -0.00783   -0.01946    0.01111
 22 Cu   -0.01378   -0.01075   -0.01113
 23 Cu    0.00222    0.00266   -0.00322
 24 Cu    0.00338    0.00138   -0.00199
 25 Cu    0.00086    0.00084   -0.00119
 26 Cu   -0.00081    0.00101   -0.00246
 27 Cu    0.00244    0.00021   -0.00212
 28 Cu    0.00308    0.00491   -0.00318
 29 Cu    0.00289    0.00259   -0.00164
 30 Cu   -0.00027   -0.00054    0.04871
 31 Cu   -0.00123    0.00211    0.03792
 32 Cu   -0.01396   -0.01149   -0.01064
 33 Cu   -0.00848   -0.01318   -0.02400
 34 Cu    0.00283    0.00227   -0.00067
 35 Cu   -0.00046    0.00218   -0.00051
 36 Cu    0.00176    0.00206   -0.00438
 37 Cu    0.00128    0.00517    0.00773
 38 Cu    0.00144    0.00087    0.04395
 39 Cu    0.00218    0.00124    0.04724
 40 Cu   -0.00926   -0.01300   -0.02318
 41 Cu    0.00185   -0.01774   -0.00802
 42 Cu    0.00523   -0.01735   -0.00376
 43 Cu    0.00005    0.00178   -0.00237
 44 Cu    0.00041    0.00265   -0.00464
 45 Cu    0.00190    0.00718   -0.00642
 46 Cu    0.00082    0.00311   -0.00525
 47 Cu    0.00121    0.00206   -0.00404
 48 H    -0.00256    0.00488    0.00298
 49 H    -0.00075    0.00215    0.00035
 50 H     0.00521    0.00490   -0.00355
 51 H    -0.01054    0.00082   -0.00856
 52 H     0.00096   -0.00156    0.00567
 53 H    -0.00818   -0.00122   -0.00267
 54 H    -0.00432    0.00985    0.01125
 55 H     0.00434   -0.00138   -0.00738
 56 H     0.00151   -0.00226   -0.00031
 57 H    -0.00291    0.00948    0.00308
 58 H     0.00109    0.01091   -0.00566
 59 H     0.00887    0.00675    0.00046
 60 H     0.01073   -0.00380   -0.00867
 61 H     0.01570    0.00118   -0.01991
 62 H    -0.01206   -0.00543   -0.00985
 63 H    -0.00204    0.00688   -0.00776
 64 H    -0.00058   -0.00375   -0.00431
 65 H     0.00689    0.00395    0.00158
 66 O    -0.00243    0.01164    0.00720
 67 O     0.02030    0.00149   -0.00503
 68 O     0.00477   -0.00537    0.01727
 69 O    -0.00320    0.00147    0.00596
 70 O     0.00050    0.00174    0.01618
 71 O    -0.01922    0.00647    0.02443
 72 O     0.00216   -0.00383   -0.00136
 73 O     0.00505   -0.00052    0.00050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159718    1.458643   14.197300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442902    3.679818   14.199238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728771    1.461927   14.208240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014689    3.681105   14.207461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288125    4.403754   16.340686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009302    2.182818   16.335502    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721106    4.409521   16.306260    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434407    2.177777   16.325931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729142    5.914786   14.207669    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014448    8.134363   14.208250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295067    5.907552   14.208435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578484    8.139205   14.200876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578750    6.635716   16.304943    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288295    8.855773   16.341264    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008597    6.635951   16.336209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294749    1.453387   14.207062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578455    3.686245   14.197138    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149069    4.408489   16.299873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578645    2.182638   16.303041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159277    5.913111   14.198755    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442919    8.133164   14.200581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720593    8.860825   16.302736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435093    6.631161   16.326446    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149293    8.860308   16.299973    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348305    1.734457   19.654802    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353173    2.630067   18.529961    ( 0.0000,  0.0000,  0.0000)
  50 H      6.161082    2.375025   20.052007    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033792    4.565915   19.648905    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178718    4.473066   18.530658    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798841    4.014268   19.685320    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391542    4.894024   18.529000    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708677    1.452132   20.048063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636828    3.143428   20.072078    ( 0.0000,  0.0000,  0.0000)
  57 H      0.346599    6.187691   19.652239    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355527    7.080055   18.528949    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164535    6.826422   20.051466    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040969    9.017163   19.648703    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176670    8.925924   18.530690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800075    8.466710   19.684803    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391069    9.346605   18.529167    ( 0.0000,  0.0000,  0.0000)
  64 H      4.707716    5.904189   20.053731    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634696    7.594028   20.066159    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469458    2.567950   19.548654    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051446    4.488238   19.548426    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348801    0.400933   19.551312    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146624    2.303981   20.438984    ( 0.0000,  0.0000,  0.0000)
  70 O      7.468811    7.020203   19.547659    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054117    8.939960   19.549705    ( 0.0000,  0.0000,  0.0000)
  72 O      1.351204    4.851826   19.548820    ( 0.0000,  0.0000,  0.0000)
  73 O      5.144251    6.759970   20.441027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:33:46  -3.24   +inf  -269.940475    4             
iter:   2  14:34:04  -3.83  -2.86  -269.916483    3             
iter:   3  14:34:22  -4.52  -3.00  -269.897024    3             
iter:   4  14:34:40  -4.87  -3.28  -269.894431    3             
iter:   5  14:34:58  -4.96  -3.54  -269.893926    2             
iter:   6  14:35:16  -5.52  -3.61  -269.893557    2             
iter:   7  14:35:34  -5.28  -3.83  -269.893748    3             
iter:   8  14:35:52  -6.28  -4.00  -269.893722    2             
iter:   9  14:36:11  -5.79  -4.00  -269.893426    2             
iter:  10  14:36:29  -7.17  -4.33  -269.893422    2             
iter:  11  14:36:47  -6.92  -4.42  -269.893372    2             
iter:  12  14:37:05  -7.59  -4.63  -269.893384    2             

Converged after 12 iterations.

Dipole moment: (46.954593, -8.312744, 0.895773) |e|*Ang

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

Kinetic:       -620.800867
Potential:     +464.913394
External:        +0.000000
XC:            -124.674260
Entropy (-ST):   -0.522365
Local:          +10.929531
--------------------------
Free energy:   -270.154567
Extrapolated:  -269.893384

Fermi level: -1.58911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86507    0.23511
  0   296     -1.85667    0.23389
  0   297     -1.69722    0.18667
  0   298     -1.30893    0.01431

  1   295     -1.90682    0.23999
  1   296     -1.88830    0.23805
  1   297     -1.82402    0.22822
  1   298     -1.67772    0.17702


No gap

Forces in eV/Ang:
  0 Cu    0.00098    0.00048    0.04033
  1 Cu    0.00088    0.00175    0.04815
  2 Cu    0.00146    0.00098    0.04617
  3 Cu    0.00219    0.00149    0.04911
  4 Cu    0.00375   -0.01668   -0.00275
  5 Cu    0.00897   -0.01487    0.00211
  6 Cu   -0.01355   -0.02397   -0.00161
  7 Cu   -0.00885   -0.01688    0.01613
  8 Cu   -0.00423    0.00916   -0.00015
  9 Cu   -0.00408    0.01290    0.00157
 10 Cu    0.00239    0.00342   -0.01427
 11 Cu    0.00227    0.00978    0.00099
 12 Cu    0.00956    0.00288   -0.01511
 13 Cu    0.00041    0.00382   -0.00943
 14 Cu   -0.00459    0.00007   -0.03022
 15 Cu    0.00018    0.00983   -0.01196
 16 Cu   -0.00025   -0.00058    0.05000
 17 Cu   -0.00136    0.00160    0.03940
 18 Cu    0.00101    0.00004    0.03989
 19 Cu    0.00088    0.00121    0.04790
 20 Cu   -0.01115   -0.02152    0.00531
 21 Cu   -0.00689   -0.01608    0.01876
 22 Cu   -0.01190   -0.00582   -0.00444
 23 Cu   -0.00058   -0.00570   -0.00565
 24 Cu    0.00508   -0.00079   -0.00838
 25 Cu    0.00119   -0.00718   -0.00021
 26 Cu    0.00287   -0.00048   -0.00763
 27 Cu    0.00147   -0.00367   -0.01387
 28 Cu    0.00591    0.00277   -0.01080
 29 Cu    0.00562   -0.00123   -0.00949
 30 Cu   -0.00035   -0.00004    0.05056
 31 Cu   -0.00140    0.00236    0.03927
 32 Cu   -0.01203   -0.01013   -0.00607
 33 Cu   -0.00560   -0.01201   -0.02041
 34 Cu    0.00375    0.00587    0.00463
 35 Cu    0.00473    0.00625    0.01532
 36 Cu   -0.00225    0.00204   -0.01481
 37 Cu    0.00110    0.00480   -0.01538
 38 Cu    0.00133    0.00056    0.04543
 39 Cu    0.00215    0.00096    0.04899
 40 Cu   -0.00729   -0.00932   -0.01316
 41 Cu    0.00311   -0.01452   -0.00008
 42 Cu    0.00718   -0.01326    0.00522
 43 Cu    0.00053   -0.00637   -0.00546
 44 Cu   -0.00503    0.00001   -0.01469
 45 Cu    0.00080    0.00658   -0.00199
 46 Cu   -0.00533    0.00037   -0.01161
 47 Cu   -0.00213    0.00220   -0.00046
 48 H    -0.00080   -0.00516   -0.00455
 49 H     0.00287   -0.00603    0.00158
 50 H     0.03974    0.00344   -0.00924
 51 H     0.09394   -0.00380   -0.02086
 52 H     0.00841    0.00257   -0.01915
 53 H     0.03095    0.03547    0.01111
 54 H     0.00732    0.02439   -0.09027
 55 H    -0.02474   -0.03554   -0.01341
 56 H    -0.00110   -0.00759   -0.01473
 57 H     0.02768   -0.03908    0.02132
 58 H    -0.01847    0.01272   -0.02754
 59 H    -0.05042    0.02076    0.01777
 60 H    -0.04273    0.00721    0.01659
 61 H     0.02961    0.00008   -0.01024
 62 H    -0.00575   -0.00292    0.02892
 63 H     0.00596    0.02847   -0.01592
 64 H    -0.01232    0.00155   -0.00321
 65 H     0.00046    0.02451   -0.00918
 66 O     0.01001    0.02205    0.01542
 67 O    -0.10637   -0.02327    0.07524
 68 O    -0.00628   -0.03276   -0.02619
 69 O    -0.02195    0.05159    0.05301
 70 O    -0.02397    0.02134    0.03622
 71 O    -0.00498   -0.02204   -0.01746
 72 O    -0.06679   -0.07080    0.08317
 73 O     0.10875   -0.06313   -0.02001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158154    1.456447   14.196228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440596    3.677145   14.198825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727060    1.458950   14.206988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013352    3.678178   14.206791    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286418    4.397790   16.337776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006349    2.176429   16.334706    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717831    4.403169   16.302409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431056    2.172272   16.324891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727197    5.910720   14.205904    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013058    8.130896   14.206701    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293663    5.903423   14.207001    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577504    8.135997   14.198919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576043    6.629963   16.301609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286267    8.849727   16.338493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006158    6.629366   16.333188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293167    1.450847   14.206629    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577484    3.683585   14.197647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145972    4.403119   16.297712    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576155    2.177141   16.299195    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157625    5.909049   14.196810    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440821    8.129904   14.198609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717646    8.854978   16.302151    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431413    6.625314   16.323185    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146189    8.855161   16.298127    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349087    1.728434   19.653619    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354045    2.626161   18.532389    ( 0.0000,  0.0000,  0.0000)
  50 H      6.163770    2.370653   20.053131    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032397    4.564112   19.649240    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178248    4.472226   18.534836    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801615    4.010284   19.685290    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387235    4.889830   18.520560    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707131    1.447108   20.053491    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636080    3.138076   20.070207    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347397    6.180109   19.653548    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353204    7.075424   18.532039    ( 0.0000,  0.0000,  0.0000)
  59 H      6.163063    6.822508   20.052343    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034539    9.017122   19.649739    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175295    8.923301   18.533705    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802828    8.463377   19.687122    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386624    9.342421   18.521403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706411    5.898496   20.055235    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634104    7.588836   20.067282    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471522    2.563996   19.550809    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047621    4.483988   19.552841    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347708    0.398565   19.544188    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147034    2.301328   20.440226    ( 0.0000,  0.0000,  0.0000)
  70 O      7.470695    7.015986   19.550410    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049175    8.935722   19.551743    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347468    4.849509   19.543325    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145519    6.754111   20.440368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:36  -3.41   +inf  -269.934244    4             
iter:   2  14:37:54  -3.90  -2.90  -269.916579    3             
iter:   3  14:38:12  -4.63  -3.03  -269.897397    3             
iter:   4  14:38:30  -5.02  -3.38  -269.895451    3             
iter:   5  14:38:48  -5.16  -3.63  -269.895549    2             
iter:   6  14:39:07  -5.72  -3.73  -269.895326    2             
iter:   7  14:39:25  -5.45  -3.90  -269.895131    3             
iter:   8  14:39:43  -6.41  -4.06  -269.895043    2             
iter:   9  14:40:01  -5.95  -4.08  -269.894992    2             
iter:  10  14:40:19  -7.41  -4.42  -269.894980    2             

Converged after 10 iterations.

Dipole moment: (47.143286, -7.431232, 0.902526) |e|*Ang

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

Kinetic:       -620.927760
Potential:     +465.066636
External:        +0.000000
XC:            -124.684692
Entropy (-ST):   -0.522468
Local:          +10.912070
--------------------------
Free energy:   -270.156214
Extrapolated:  -269.894980

Fermi level: -1.58439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86096    0.23520
  0   296     -1.85110    0.23376
  0   297     -1.69205    0.18646
  0   298     -1.30460    0.01436

  1   295     -1.90446    0.24022
  1   296     -1.88320    0.23801
  1   297     -1.81861    0.22808
  1   298     -1.67309    0.17707


No gap

Forces in eV/Ang:
  0 Cu    0.00097    0.00022    0.03865
  1 Cu    0.00059    0.00167    0.04655
  2 Cu    0.00173    0.00072    0.04439
  3 Cu    0.00248    0.00130    0.04803
  4 Cu    0.00260   -0.01718   -0.00610
  5 Cu    0.00780   -0.01556   -0.00402
  6 Cu   -0.01307   -0.02489   -0.00363
  7 Cu   -0.00875   -0.01788    0.01161
  8 Cu   -0.00035    0.00454   -0.00245
  9 Cu    0.00335    0.00668   -0.00639
 10 Cu    0.00347    0.00344   -0.00859
 11 Cu    0.00147    0.00473   -0.00403
 12 Cu    0.00263    0.00462   -0.00329
 13 Cu    0.00237    0.00870   -0.00942
 14 Cu    0.00213    0.00832   -0.01241
 15 Cu    0.00220    0.00900   -0.01604
 16 Cu   -0.00064   -0.00055    0.04928
 17 Cu   -0.00141    0.00195    0.03834
 18 Cu    0.00110    0.00020    0.03901
 19 Cu    0.00056    0.00132    0.04667
 20 Cu   -0.01258   -0.02435   -0.00128
 21 Cu   -0.00754   -0.01928    0.01164
 22 Cu   -0.01387   -0.01036   -0.01120
 23 Cu    0.00290    0.00463   -0.00499
 24 Cu    0.00294    0.00230   -0.00347
 25 Cu    0.00052    0.00230   -0.00352
 26 Cu   -0.00030    0.00174   -0.00477
 27 Cu    0.00368    0.00393   -0.01017
 28 Cu    0.00484    0.00503   -0.00841
 29 Cu    0.00238    0.00269   -0.00625
 30 Cu   -0.00059   -0.00044    0.04891
 31 Cu   -0.00139    0.00217    0.03831
 32 Cu   -0.01427   -0.01005   -0.01080
 33 Cu   -0.00811   -0.01248   -0.02462
 34 Cu    0.00155    0.00329   -0.00222
 35 Cu    0.00005    0.00367   -0.00258
 36 Cu    0.00306    0.00288   -0.01301
 37 Cu    0.00315    0.00688   -0.00013
 38 Cu    0.00166    0.00057    0.04478
 39 Cu    0.00254    0.00113    0.04798
 40 Cu   -0.00880   -0.01244   -0.02268
 41 Cu    0.00284   -0.01727   -0.00747
 42 Cu    0.00628   -0.01720   -0.00371
 43 Cu    0.00102    0.00355   -0.00487
 44 Cu    0.00194    0.00382   -0.00507
 45 Cu    0.00152    0.00835   -0.01635
 46 Cu    0.00187    0.00410   -0.01031
 47 Cu    0.00165    0.00305   -0.01759
 48 H    -0.00177   -0.00252    0.00080
 49 H    -0.00058   -0.00314    0.00116
 50 H     0.01150    0.00124   -0.00426
 51 H     0.00643   -0.00018   -0.01118
 52 H     0.00303   -0.00147    0.00252
 53 H     0.00067    0.00040   -0.00161
 54 H    -0.00594    0.01155   -0.01325
 55 H    -0.00241   -0.01299   -0.00501
 56 H     0.00257   -0.00867   -0.00708
 57 H     0.00501   -0.00533    0.00690
 58 H    -0.00378    0.00668   -0.00931
 59 H    -0.00411    0.00728    0.00447
 60 H    -0.00329    0.00062   -0.00217
 61 H     0.01736    0.00018   -0.01767
 62 H    -0.00894   -0.00996   -0.00101
 63 H    -0.00411    0.00912   -0.01463
 64 H    -0.00531   -0.00804   -0.00351
 65 H     0.00546    0.00180    0.00094
 66 O     0.01214    0.01728    0.02390
 67 O     0.00552    0.00652    0.01625
 68 O     0.00501    0.00995   -0.00613
 69 O     0.00695    0.01353   -0.00796
 70 O     0.01988    0.00478    0.03326
 71 O    -0.03196    0.01405    0.03629
 72 O     0.00118    0.00594   -0.01324
 73 O     0.01332   -0.01181   -0.00615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157896    1.456712   14.196197    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441139    3.677763   14.197746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727453    1.459266   14.206063    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013501    3.678530   14.206239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286477    4.398133   16.338300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006630    2.177504   16.333625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718217    4.404143   16.302211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431422    2.173249   16.322758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727601    5.911430   14.205411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013380    8.131154   14.206475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293763    5.903732   14.206879    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577256    8.135972   14.198746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576433    6.630227   16.302231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286634    8.850318   16.338302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006278    6.629811   16.333232    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293495    1.450944   14.206532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577221    3.683558   14.197124    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146364    4.403167   16.296492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576424    2.177719   16.301192    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157587    5.909632   14.196594    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441130    8.130430   14.198177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717908    8.855961   16.300591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431826    6.625801   16.322351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146441    8.855350   16.296408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347940    1.728708   19.654426    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353919    2.626888   18.533935    ( 0.0000,  0.0000,  0.0000)
  50 H      6.164420    2.371289   20.052362    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033007    4.563804   19.647850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179003    4.472024   18.535188    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802217    4.010571   19.684096    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387237    4.890598   18.519597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707083    1.446526   20.052305    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636564    3.137654   20.069582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347015    6.180445   19.654397    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353888    7.077498   18.533452    ( 0.0000,  0.0000,  0.0000)
  59 H      6.163744    6.823382   20.052748    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034101    9.016268   19.649227    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177631    8.923728   18.534542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802768    8.462695   19.685090    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387049    9.342488   18.520317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706033    5.898531   20.054737    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635012    7.589203   20.067583    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471813    2.565563   19.552604    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048624    4.485244   19.553052    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347386    0.398748   19.543135    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147547    2.301188   20.438608    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471719    7.017408   19.551903    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048893    8.937211   19.552669    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348109    4.850044   19.541732    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145683    6.754311   20.439800    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:40:50  -4.72   +inf  -269.896668    3             
iter:   2  14:41:08  -5.61  -3.72  -269.895723    3             
iter:   3  14:41:27  -6.20  -3.89  -269.895429    2             
iter:   4  14:41:45  -6.47  -4.06  -269.895274    2             
iter:   5  14:42:03  -6.20  -4.22  -269.895242    2             
iter:   6  14:42:21  -7.12  -4.47  -269.895221    2             
iter:   7  14:42:39  -6.65  -4.55  -269.895238    2             
iter:   8  14:42:57  -7.44  -4.69  -269.895258    2             

Converged after 8 iterations.

Dipole moment: (47.150455, -7.614111, 0.899943) |e|*Ang

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

Kinetic:       -620.814731
Potential:     +464.958066
External:        +0.000000
XC:            -124.703558
Entropy (-ST):   -0.522399
Local:          +10.926163
--------------------------
Free energy:   -270.156458
Extrapolated:  -269.895258

Fermi level: -1.58601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86277    0.23523
  0   296     -1.85268    0.23376
  0   297     -1.69356    0.18641
  0   298     -1.30637    0.01438

  1   295     -1.90623    0.24023
  1   296     -1.88489    0.23802
  1   297     -1.82029    0.22809
  1   298     -1.67488    0.17716


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00030    0.03765
  1 Cu    0.00043    0.00073    0.04555
  2 Cu    0.00179    0.00015    0.04386
  3 Cu    0.00234    0.00057    0.04694
  4 Cu    0.00195   -0.01736   -0.00850
  5 Cu    0.00574   -0.01625   -0.00515
  6 Cu   -0.01253   -0.02560   -0.00362
  7 Cu   -0.00819   -0.01898    0.00962
  8 Cu   -0.00261    0.00750   -0.00063
  9 Cu   -0.00343    0.00752    0.00233
 10 Cu    0.00062    0.00495   -0.00529
 11 Cu    0.00311    0.00650    0.00351
 12 Cu    0.00675    0.00410   -0.00848
 13 Cu    0.00146    0.00582   -0.00480
 14 Cu   -0.00166    0.00170   -0.01269
 15 Cu    0.00064    0.00882   -0.00447
 16 Cu   -0.00048    0.00014    0.04837
 17 Cu   -0.00102    0.00272    0.03793
 18 Cu    0.00070    0.00080    0.03801
 19 Cu    0.00049    0.00218    0.04569
 20 Cu   -0.01152   -0.02476   -0.00248
 21 Cu   -0.00746   -0.01799    0.01135
 22 Cu   -0.01265   -0.00913   -0.00943
 23 Cu   -0.00053   -0.00184   -0.00065
 24 Cu    0.00378   -0.00014   -0.00285
 25 Cu    0.00314   -0.00319    0.00294
 26 Cu    0.00248    0.00038   -0.00336
 27 Cu    0.00166   -0.00200   -0.00670
 28 Cu    0.00353    0.00389   -0.00389
 29 Cu    0.00485    0.00155   -0.00371
 30 Cu   -0.00039   -0.00103    0.04810
 31 Cu   -0.00106    0.00122    0.03759
 32 Cu   -0.01273   -0.01149   -0.01028
 33 Cu   -0.00796   -0.01309   -0.02333
 34 Cu    0.00483    0.00591    0.00311
 35 Cu    0.00347    0.00451    0.00935
 36 Cu   -0.00011    0.00317   -0.00988
 37 Cu    0.00229    0.00674   -0.00478
 38 Cu    0.00191    0.00140    0.04406
 39 Cu    0.00223    0.00192    0.04718
 40 Cu   -0.00866   -0.01218   -0.02227
 41 Cu    0.00167   -0.01698   -0.00915
 42 Cu    0.00505   -0.01494   -0.00316
 43 Cu   -0.00005   -0.00295   -0.00063
 44 Cu   -0.00318   -0.00010   -0.00708
 45 Cu    0.00168    0.00577    0.00354
 46 Cu   -0.00211    0.00097   -0.00591
 47 Cu    0.00042    0.00440   -0.00060
 48 H     0.00021    0.00508    0.00511
 49 H     0.00079    0.00416    0.00523
 50 H     0.01463    0.00338   -0.00370
 51 H     0.01161    0.00382   -0.00636
 52 H     0.00975    0.00169   -0.00386
 53 H     0.00596    0.01207   -0.00257
 54 H    -0.00246    0.01514   -0.02928
 55 H     0.00092   -0.00269   -0.00498
 56 H    -0.00010   -0.00026   -0.00612
 57 H     0.00731    0.00094    0.00610
 58 H    -0.00122    0.01008   -0.00579
 59 H    -0.00810    0.00622    0.00566
 60 H    -0.00646    0.00438   -0.00547
 61 H     0.01146    0.00345   -0.00230
 62 H    -0.00330    0.00522   -0.00119
 63 H    -0.00177    0.01464   -0.00820
 64 H     0.00009   -0.00001   -0.00537
 65 H    -0.00061    0.01076   -0.00121
 66 O     0.01047   -0.00287   -0.00589
 67 O    -0.01773   -0.00831    0.00866
 68 O    -0.00266   -0.01239    0.00098
 69 O    -0.01192    0.00252    0.02410
 70 O    -0.00398   -0.00845    0.01337
 71 O    -0.00909   -0.00892   -0.00148
 72 O    -0.01441   -0.01802    0.03077
 73 O     0.02974   -0.01677    0.00121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157215    1.457288   14.196229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440993    3.678562   14.197190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727617    1.459644   14.204757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013751    3.679004   14.206226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286940    4.398071   16.338179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006852    2.178262   16.332546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718128    4.404386   16.301126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431395    2.174204   16.320746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727661    5.911351   14.205026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013806    8.130965   14.206058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293994    5.903146   14.207206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577172    8.135620   14.198420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576585    6.629527   16.302413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287013    8.850518   16.338256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006678    6.629684   16.333246    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294132    1.451240   14.206831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577227    3.683505   14.197920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146315    4.402824   16.294916    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576565    2.178128   16.302469    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157388    5.909282   14.196511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440848    8.130462   14.197130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718036    8.856673   16.299998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431610    6.625623   16.321335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146371    8.855359   16.295599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347274    1.729933   19.655742    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353484    2.628072   18.534723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165490    2.372165   20.052103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033772    4.564177   19.645132    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181239    4.471541   18.534307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801631    4.011694   19.682832    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386122    4.894205   18.518382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707592    1.445991   20.050939    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636733    3.136373   20.068999    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347540    6.181609   19.655805    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354159    7.080352   18.534221    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164309    6.824432   20.053487    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033146    9.016211   19.647178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181391    8.923983   18.534517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801167    8.462995   19.682994    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386497    9.345541   18.519210    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706641    5.898249   20.053784    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636299    7.589342   20.068448    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471964    2.567151   19.553240    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049015    4.485016   19.552389    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346878    0.398983   19.542037    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147814    2.300650   20.438840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471768    7.018512   19.552937    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048496    8.936807   19.552090    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347549    4.850947   19.540992    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146888    6.753535   20.439822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:28  -4.49   +inf  -269.901024    3             
iter:   2  14:43:46  -4.71  -3.32  -269.899165    3             
iter:   3  14:44:05  -5.51  -3.43  -269.895744    3             
iter:   4  14:44:23  -5.88  -3.88  -269.895513    3             
iter:   5  14:44:41  -5.98  -4.11  -269.895644    3             
iter:   6  14:44:59  -6.66  -4.17  -269.895614    2             
iter:   7  14:45:17  -6.15  -4.34  -269.895482    2             
iter:   8  14:45:35  -7.24  -4.53  -269.895471    2             
iter:   9  14:45:53  -6.85  -4.52  -269.895498    2             
iter:  10  14:46:11  -7.82  -4.80  -269.895503    2             

Converged after 10 iterations.

Dipole moment: (47.141587, -7.608559, 0.898834) |e|*Ang

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

Kinetic:       -620.757834
Potential:     +464.903475
External:        +0.000000
XC:            -124.703275
Entropy (-ST):   -0.522433
Local:          +10.923347
--------------------------
Free energy:   -270.156719
Extrapolated:  -269.895503

Fermi level: -1.58710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.86401    0.23525
  0   296     -1.85362    0.23373
  0   297     -1.69443    0.18631
  0   298     -1.30748    0.01438

  1   295     -1.90747    0.24024
  1   296     -1.88587    0.23800
  1   297     -1.82107    0.22803
  1   298     -1.67606    0.17720


No gap

Forces in eV/Ang:
  0 Cu    0.00088    0.00009    0.03753
  1 Cu    0.00062    0.00146    0.04574
  2 Cu    0.00166    0.00058    0.04356
  3 Cu    0.00234    0.00126    0.04688
  4 Cu    0.00298   -0.01612   -0.01059
  5 Cu    0.00536   -0.01484   -0.00688
  6 Cu   -0.01237   -0.02508   -0.00382
  7 Cu   -0.00679   -0.01822    0.00915
  8 Cu    0.00265    0.00269   -0.00355
  9 Cu    0.00135    0.00253   -0.00393
 10 Cu    0.00149    0.00212   -0.00168
 11 Cu    0.00119    0.00302   -0.00252
 12 Cu    0.00147    0.00513   -0.00507
 13 Cu    0.00045    0.00206   -0.00373
 14 Cu    0.00204    0.00443   -0.00905
 15 Cu    0.00365    0.00250   -0.00379
 16 Cu   -0.00048   -0.00034    0.04862
 17 Cu   -0.00120    0.00202    0.03773
 18 Cu    0.00084    0.00034    0.03804
 19 Cu    0.00059    0.00150    0.04572
 20 Cu   -0.01195   -0.02596   -0.00335
 21 Cu   -0.00670   -0.01857    0.01004
 22 Cu   -0.01371   -0.01053   -0.01081
 23 Cu    0.00170    0.00403   -0.00170
 24 Cu    0.00065    0.00232    0.00012
 25 Cu    0.00014    0.00276   -0.00212
 26 Cu    0.00182    0.00182   -0.00246
 27 Cu    0.00132    0.00527   -0.00744
 28 Cu    0.00104    0.00293   -0.00655
 29 Cu    0.00173    0.00558   -0.00722
 30 Cu   -0.00042   -0.00061    0.04808
 31 Cu   -0.00125    0.00195    0.03779
 32 Cu   -0.01364   -0.01061   -0.01156
 33 Cu   -0.00902   -0.01249   -0.02528
 34 Cu   -0.00078    0.00251   -0.00030
 35 Cu    0.00092    0.00301   -0.00254
 36 Cu    0.00252    0.00712    0.00060
 37 Cu    0.00100    0.00163   -0.00816
 38 Cu    0.00176    0.00091    0.04405
 39 Cu    0.00231    0.00121    0.04686
 40 Cu   -0.00950   -0.01313   -0.02486
 41 Cu    0.00295   -0.01716   -0.01055
 42 Cu    0.00544   -0.01518   -0.00650
 43 Cu    0.00129    0.00341   -0.00566
 44 Cu    0.00139    0.00281   -0.00127
 45 Cu    0.00243    0.00360   -0.00697
 46 Cu    0.00202    0.00578   -0.00652
 47 Cu    0.00228    0.00421   -0.00353
 48 H     0.00521    0.00359    0.00163
 49 H     0.00171    0.00301   -0.00282
 50 H     0.00329    0.00052    0.00397
 51 H    -0.00335    0.00421   -0.00102
 52 H     0.00768    0.00210    0.00966
 53 H     0.00309    0.00779   -0.00448
 54 H    -0.00563    0.00881   -0.00765
 55 H     0.00652    0.00561    0.00620
 56 H    -0.00193    0.00338   -0.00140
 57 H     0.00325    0.00633   -0.00201
 58 H     0.00084   -0.00030    0.00409
 59 H     0.00352   -0.00327   -0.00034
 60 H     0.00687    0.00323   -0.01357
 61 H    -0.00170    0.00079   -0.00164
 62 H     0.00550    0.01452   -0.00238
 63 H    -0.00513    0.01069   -0.00164
 64 H     0.00611    0.00283   -0.00359
 65 H    -0.00206   -0.00178    0.00327
 66 O    -0.00082   -0.00919    0.00053
 67 O    -0.00116   -0.00730   -0.01142
 68 O    -0.00413   -0.01983    0.00542
 69 O    -0.00233   -0.01071    0.00253
 70 O     0.00158   -0.00959    0.00012
 71 O    -0.00933   -0.00503    0.01189
 72 O     0.00082   -0.00929    0.01028
 73 O    -0.00487   -0.00193    0.00212

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   125.386   125.384   0.6% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    773.343   773.343   3.6% ||
Hamiltonian:                               105.388     0.625   0.0% |
 Atomic:                                     6.309     1.058   0.0% |
  XC Correction:                             5.252     5.252   0.0% |
 Calculate atomic Hamiltonians:             66.060    66.060   0.3% |
 Communicate:                                5.355     5.355   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.199     0.199   0.0% |
 XC 3D grid:                                26.839    26.839   0.1% |
LCAO initialization:                        44.171     0.165   0.0% |
 LCAO eigensolver:                           6.978     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.658     6.658   0.0% |
  Orbital Layouts:                           0.181     0.181   0.0% |
  Potential matrix:                          0.116     0.116   0.0% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              34.591    34.591   0.2% |
 Set positions (LCAO WFS):                   2.436     2.072   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.181     0.181   0.0% |
  mktci:                                     0.179     0.179   0.0% |
PWDescriptor:                                0.078     0.078   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               20145.143    96.668   0.5% |
 Davidson:                               16841.595  4931.185  23.1% |--------|
  Apply H:                                1380.574  1350.106   6.3% |--|
   HMM T:                                   30.468    30.468   0.1% |
  Subspace diag:                          2595.750     0.181   0.0% |
   calc_h_matrix:                         1742.493   385.301   1.8% ||
    Apply H:                              1357.192  1325.739   6.2% |-|
     HMM T:                                 31.454    31.454   0.1% |
   diagonalize:                             95.230    95.230   0.4% |
   rotate_psi:                             757.846   757.846   3.6% ||
  calc. matrices:                         5549.507  2832.624  13.3% |----|
   Apply H:                               2716.883  2655.780  12.4% |----|
    HMM T:                                  61.104    61.104   0.3% |
  diagonalize:                             821.784   821.784   3.9% |-|
  rotate_psi:                             1562.796  1562.796   7.3% |--|
 Density:                                 1671.988     0.030   0.0% |
  Atomic density matrices:                  12.303    12.303   0.1% |
  Mix:                                     943.401   943.401   4.4% |-|
  Multipole moments:                         1.428     1.428   0.0% |
  Pseudo density:                          714.825   714.799   3.4% ||
   Symmetrize density:                       0.027     0.027   0.0% |
 Hamiltonian:                             1410.743     7.989   0.0% |
  Atomic:                                   77.850     8.601   0.0% |
   XC Correction:                           69.249    69.249   0.3% |
  Calculate atomic Hamiltonians:           884.712   884.712   4.1% |-|
  Communicate:                              72.463    72.463   0.3% |
  Poisson:                                   2.680     2.680   0.0% |
  XC 3D grid:                              365.049   365.049   1.7% ||
 Orthonormalize:                           124.148     0.017   0.0% |
  calc_s_matrix:                            13.347    13.347   0.1% |
  inverse-cholesky:                          4.391     4.391   0.0% |
  projections:                              78.927    78.927   0.4% |
  rotate_psi_s:                             27.465    27.465   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     138.857   138.857   0.7% |
-------------------------------------------------------------------
Total:                                             21332.422 100.0%

Date: Wed Aug 25 14:46:21 2021
